,Unnamed: 0,material_id,formation_energy_per_atom,band_gap,pretty_formula,e_above_hull,elements,cif,spacegroup.number,spacegroup.number.conv,cif.conv 0,0,round_00_bootstrap__inv_260417_orth_s90_r05_p20_s0108.cif,0,0,ErTeCl,0,"['Er', 'Te', 'Cl']","# generated using pymatgen data_ErTeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08187032 _cell_length_b 6.02237506 _cell_length_c 25.54618645 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErTeCl _chemical_formula_sum 'Er2 Te2 Cl2' _cell_volume 627.99050824 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.52091396 0.04914982 0.15965789 1.0 Er Er1 1 0.02091396 0.54967502 0.25173766 1.0 Te Te2 1 0.52091396 0.54924847 0.16245504 1.0 Te Te3 1 0.02091396 0.04979044 0.24899811 1.0 Cl Cl4 1 0.02091396 0.04950419 0.09462686 1.0 Cl Cl5 1 0.52091396 0.54827235 0.31673234 1.0 ",0,0,"# generated using pymatgen data_ErTeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08187032 _cell_length_b 6.02237506 _cell_length_c 25.54618645 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErTeCl _chemical_formula_sum 'Er2 Te2 Cl2' _cell_volume 627.99050824 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.52091396 0.04914982 0.15965789 1.0 Er Er1 1 0.02091396 0.54967502 0.25173766 1.0 Te Te2 1 0.52091396 0.54924847 0.16245504 1.0 Te Te3 1 0.02091396 0.04979044 0.24899811 1.0 Cl Cl4 1 0.02091396 0.04950419 0.09462686 1.0 Cl Cl5 1 0.52091396 0.54827235 0.31673234 1.0 " 1,1,2dm-2157__N2O3.cif,0,0,N2O3,0,"['N', 'O']","# generated using pymatgen data_N2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.25238100 _cell_length_b 13.31652200 _cell_length_c 21.15787400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N2O3 _chemical_formula_sum 'N4 O6' _cell_volume 634.60675791 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N N0 1 0.50048700 0.08619300 0.38104100 1.0 N N1 1 0.99951300 0.58619300 0.35312400 1.0 N N2 1 0.49951300 0.91380700 0.38104100 1.0 N N3 1 0.00048700 0.41380700 0.35312400 1.0 O O4 1 0.00035000 0.85442700 0.35671800 1.0 O O5 1 0.50035000 0.64557300 0.37744800 1.0 O O6 1 0.00000000 0.50000000 0.39465300 1.0 O O7 1 0.49965000 0.35442700 0.37744800 1.0 O O8 1 0.50000000 0.00000000 0.33951300 1.0 O O9 1 0.99965000 0.14557300 0.35671800 1.0 ",0,0,"# generated using pymatgen data_N2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.25238100 _cell_length_b 13.31652200 _cell_length_c 21.15787400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N2O3 _chemical_formula_sum 'N4 O6' _cell_volume 634.60675791 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N N0 1 0.50048700 0.08619300 0.38104100 1.0 N N1 1 0.99951300 0.58619300 0.35312400 1.0 N N2 1 0.49951300 0.91380700 0.38104100 1.0 N N3 1 0.00048700 0.41380700 0.35312400 1.0 O O4 1 0.00035000 0.85442700 0.35671800 1.0 O O5 1 0.50035000 0.64557300 0.37744800 1.0 O O6 1 0.00000000 0.50000000 0.39465300 1.0 O O7 1 0.49965000 0.35442700 0.37744800 1.0 O O8 1 0.50000000 0.00000000 0.33951300 1.0 O O9 1 0.99965000 0.14557300 0.35671800 1.0 " 2,2,2dm-843__GaF.cif,0,0,GaF,0,"['Ga', 'F']","# generated using pymatgen data_GaF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48138688 _cell_length_b 3.50388343 _cell_length_c 23.63384300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaF _chemical_formula_sum 'Ga2 F2' _cell_volume 288.29445130 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.62584042 1.0 Ga Ga1 1 0.50000000 0.50000000 0.50460158 1.0 F F2 1 0.00000000 0.00000000 0.53711699 1.0 F F3 1 0.50000000 0.50000000 0.59332501 1.0 ",0,0,"# generated using pymatgen data_GaF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48138688 _cell_length_b 3.50388343 _cell_length_c 23.63384300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaF _chemical_formula_sum 'Ga2 F2' _cell_volume 288.29445130 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.62584042 1.0 Ga Ga1 1 0.50000000 0.50000000 0.50460158 1.0 F F2 1 0.00000000 0.00000000 0.53711699 1.0 F F3 1 0.50000000 0.50000000 0.59332501 1.0 " 3,3,2dm-1676__In4S3.cif,0,0,In4S3,0,"['In', 'S']","# generated using pymatgen data_In4S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87554207 _cell_length_b 11.91206177 _cell_length_c 30.19477300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In4S3 _chemical_formula_sum 'In8 S6' _cell_volume 1393.96272711 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.39133731 0.67222495 1.0 In In1 1 0.50000000 0.89133731 0.36064805 1.0 In In2 1 0.50000000 0.12960457 0.63002598 1.0 In In3 1 0.00000000 0.62960457 0.40284702 1.0 In In4 1 0.50000000 0.03723015 0.54497378 1.0 In In5 1 0.00000000 0.53723015 0.48789922 1.0 In In6 1 0.50000000 0.84071605 0.49362039 1.0 In In7 1 0.00000000 0.34071605 0.53925261 1.0 S S8 1 0.50000000 0.65923770 0.35108582 1.0 S S9 1 0.00000000 0.15923770 0.68178718 1.0 S S10 1 0.50000000 0.64462215 0.52579180 1.0 S S11 1 0.00000000 0.14462215 0.50708120 1.0 S S12 1 0.50000000 0.34334107 0.59748029 1.0 S S13 1 0.00000000 0.84334107 0.43539271 1.0 ",0,0,"# generated using pymatgen data_In4S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87554207 _cell_length_b 11.91206177 _cell_length_c 30.19477300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In4S3 _chemical_formula_sum 'In8 S6' _cell_volume 1393.96272711 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.39133731 0.67222495 1.0 In In1 1 0.50000000 0.89133731 0.36064805 1.0 In In2 1 0.50000000 0.12960457 0.63002598 1.0 In In3 1 0.00000000 0.62960457 0.40284702 1.0 In In4 1 0.50000000 0.03723015 0.54497378 1.0 In In5 1 0.00000000 0.53723015 0.48789922 1.0 In In6 1 0.50000000 0.84071605 0.49362039 1.0 In In7 1 0.00000000 0.34071605 0.53925261 1.0 S S8 1 0.50000000 0.65923770 0.35108582 1.0 S S9 1 0.00000000 0.15923770 0.68178718 1.0 S S10 1 0.50000000 0.64462215 0.52579180 1.0 S S11 1 0.00000000 0.14462215 0.50708120 1.0 S S12 1 0.50000000 0.34334107 0.59748029 1.0 S S13 1 0.00000000 0.84334107 0.43539271 1.0 " 4,4,2dm-886__DyBr3.cif,0,0,DyBr3,0,"['Dy', 'Br']","# generated using pymatgen data_DyBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90640155 _cell_length_b 9.08963357 _cell_length_c 23.94435400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyBr3 _chemical_formula_sum 'Dy2 Br6' _cell_volume 850.21034326 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.54681417 1.0 Dy Dy1 1 0.50000000 0.50000000 0.53826383 1.0 Br Br2 1 0.50000000 0.00000000 0.63099757 1.0 Br Br3 1 0.00000000 0.50000000 0.45408043 1.0 Br Br4 1 0.00000000 0.31785190 0.59782730 1.0 Br Br5 1 0.50000000 0.18214810 0.48724870 1.0 Br Br6 1 0.50000000 0.81785190 0.48724870 1.0 Br Br7 1 0.00000000 0.68214810 0.59782730 1.0 ",0,0,"# generated using pymatgen data_DyBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90640155 _cell_length_b 9.08963357 _cell_length_c 23.94435400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyBr3 _chemical_formula_sum 'Dy2 Br6' _cell_volume 850.21034326 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.54681417 1.0 Dy Dy1 1 0.50000000 0.50000000 0.53826383 1.0 Br Br2 1 0.50000000 0.00000000 0.63099757 1.0 Br Br3 1 0.00000000 0.50000000 0.45408043 1.0 Br Br4 1 0.00000000 0.31785190 0.59782730 1.0 Br Br5 1 0.50000000 0.18214810 0.48724870 1.0 Br Br6 1 0.50000000 0.81785190 0.48724870 1.0 Br Br7 1 0.00000000 0.68214810 0.59782730 1.0 " 5,5,2dm-3932__U_HO2_2.cif,0,0,U(HO2)2,0,"['U', 'H', 'O']","# generated using pymatgen data_U(HO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29800764 _cell_length_b 6.87930915 _cell_length_c 23.42131400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U(HO2)2 _chemical_formula_sum 'U2 H4 O8' _cell_volume 692.50556279 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.50000000 0.00000000 0.50000000 1.0 U U1 1 0.00000000 0.50000000 0.50000000 1.0 H H2 1 0.00000000 0.13496907 0.57290314 1.0 H H3 1 0.00000000 0.86503093 0.42709686 1.0 H H4 1 0.50000000 0.63496907 0.42709686 1.0 H H5 1 0.50000000 0.36503093 0.57290314 1.0 O O6 1 0.50000000 0.09150103 0.42775480 1.0 O O7 1 0.50000000 0.90849897 0.57224520 1.0 O O8 1 0.00000000 0.59150103 0.57224520 1.0 O O9 1 0.00000000 0.40849897 0.42775480 1.0 O O10 1 0.00000000 0.15036991 0.53133674 1.0 O O11 1 0.00000000 0.84963009 0.46866326 1.0 O O12 1 0.50000000 0.65036991 0.46866326 1.0 O O13 1 0.50000000 0.34963009 0.53133674 1.0 ",0,0,"# generated using pymatgen data_U(HO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29800764 _cell_length_b 6.87930915 _cell_length_c 23.42131400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U(HO2)2 _chemical_formula_sum 'U2 H4 O8' _cell_volume 692.50556279 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.50000000 0.00000000 0.50000000 1.0 U U1 1 0.00000000 0.50000000 0.50000000 1.0 H H2 1 0.00000000 0.13496907 0.57290314 1.0 H H3 1 0.00000000 0.86503093 0.42709686 1.0 H H4 1 0.50000000 0.63496907 0.42709686 1.0 H H5 1 0.50000000 0.36503093 0.57290314 1.0 O O6 1 0.50000000 0.09150103 0.42775480 1.0 O O7 1 0.50000000 0.90849897 0.57224520 1.0 O O8 1 0.00000000 0.59150103 0.57224520 1.0 O O9 1 0.00000000 0.40849897 0.42775480 1.0 O O10 1 0.00000000 0.15036991 0.53133674 1.0 O O11 1 0.00000000 0.84963009 0.46866326 1.0 O O12 1 0.50000000 0.65036991 0.46866326 1.0 O O13 1 0.50000000 0.34963009 0.53133674 1.0 " 6,6,2dm-862__AlBr3.cif,0,0,AlBr3,0,"['Al', 'Br']","# generated using pymatgen data_AlBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.09031131 _cell_length_b 6.56221514 _cell_length_c 22.61305000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlBr3 _chemical_formula_sum 'Al2 Br6' _cell_volume 1052.14334224 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.59093778 0.67555700 0.00000000 1.0 Al Al1 1 0.40906222 0.17555700 0.00000000 1.0 Br Br2 1 0.58195768 0.39356578 0.92637428 1.0 Br Br3 1 0.41804232 0.89356578 0.07362572 1.0 Br Br4 1 0.88486062 0.81041644 0.00000000 1.0 Br Br5 1 0.11513938 0.31041644 0.00000000 1.0 Br Br6 1 0.58195768 0.39356578 0.07362572 1.0 Br Br7 1 0.41804232 0.89356578 0.92637428 1.0 ",0,0,"# generated using pymatgen data_AlBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.09031131 _cell_length_b 6.56221514 _cell_length_c 22.61305000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlBr3 _chemical_formula_sum 'Al2 Br6' _cell_volume 1052.14334224 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.59093778 0.67555700 0.00000000 1.0 Al Al1 1 0.40906222 0.17555700 0.00000000 1.0 Br Br2 1 0.58195768 0.39356578 0.92637428 1.0 Br Br3 1 0.41804232 0.89356578 0.07362572 1.0 Br Br4 1 0.88486062 0.81041644 0.00000000 1.0 Br Br5 1 0.11513938 0.31041644 0.00000000 1.0 Br Br6 1 0.58195768 0.39356578 0.07362572 1.0 Br Br7 1 0.41804232 0.89356578 0.92637428 1.0 " 7,7,2dm-562__GaBr3.cif,0,0,GaBr3,0,"['Ga', 'Br']","# generated using pymatgen data_GaBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74897931 _cell_length_b 6.31473679 _cell_length_c 22.61305000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaBr3 _chemical_formula_sum 'Ga2 Br6' _cell_volume 963.72359679 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.82096577 0.52108808 0.00000000 1.0 Ga Ga1 1 0.17903423 0.02108808 0.00000000 1.0 Br Br2 1 0.68983303 0.41787681 0.91129192 1.0 Br Br3 1 0.31016697 0.91787681 0.08870808 1.0 Br Br4 1 0.82416649 0.91626429 0.00000000 1.0 Br Br5 1 0.17583351 0.41626429 0.00000000 1.0 Br Br6 1 0.68983303 0.41787681 0.08870808 1.0 Br Br7 1 0.31016697 0.91787681 0.91129192 1.0 ",0,0,"# generated using pymatgen data_GaBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74897931 _cell_length_b 6.31473679 _cell_length_c 22.61305000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaBr3 _chemical_formula_sum 'Ga2 Br6' _cell_volume 963.72359679 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.82096577 0.52108808 0.00000000 1.0 Ga Ga1 1 0.17903423 0.02108808 0.00000000 1.0 Br Br2 1 0.68983303 0.41787681 0.91129192 1.0 Br Br3 1 0.31016697 0.91787681 0.08870808 1.0 Br Br4 1 0.82416649 0.91626429 0.00000000 1.0 Br Br5 1 0.17583351 0.41626429 0.00000000 1.0 Br Br6 1 0.68983303 0.41787681 0.08870808 1.0 Br Br7 1 0.31016697 0.91787681 0.91129192 1.0 " 8,8,2dm-1546__InF.cif,0,0,InF,0,"['In', 'F']","# generated using pymatgen data_InF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91395705 _cell_length_b 3.91395705 _cell_length_c 22.48503400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InF _chemical_formula_sum 'In1 F1' _cell_volume 344.44958021 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 0.33905553 1.0 F F1 1 0.00000000 0.00000000 0.25090847 1.0 ",0,0,"# generated using pymatgen data_InF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91395705 _cell_length_b 3.91395705 _cell_length_c 22.48503400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InF _chemical_formula_sum 'In1 F1' _cell_volume 344.44958021 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 0.33905553 1.0 F F1 1 0.00000000 0.00000000 0.25090847 1.0 " 9,9,2dm-344__SiO.cif,0,0,SiO,0,"['Si', 'O']","# generated using pymatgen data_SiO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39963368 _cell_length_b 3.39963368 _cell_length_c 22.37915900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO _chemical_formula_sum 'Si2 O2' _cell_volume 258.64733510 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.50000000 0.95438650 1.0 Si Si1 1 0.50000000 0.00000000 0.04561350 1.0 O O2 1 0.50000000 0.50000000 0.00000000 1.0 O O3 1 0.00000000 0.00000000 0.00000000 1.0 ",0,0,"# generated using pymatgen data_SiO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39963368 _cell_length_b 3.39963368 _cell_length_c 22.37915900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO _chemical_formula_sum 'Si2 O2' _cell_volume 258.64733510 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.50000000 0.95438650 1.0 Si Si1 1 0.50000000 0.00000000 0.04561350 1.0 O O2 1 0.50000000 0.50000000 0.00000000 1.0 O O3 1 0.00000000 0.00000000 0.00000000 1.0 " 10,10,round_00_bootstrap__inv_260417_orth_s90_r09_p09_s0999.cif,0,0,ErCl3,0,"['Er', 'Cl']","# generated using pymatgen data_ErCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70964559 _cell_length_b 8.46357008 _cell_length_c 24.29936600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErCl3 _chemical_formula_sum 'Er2 Cl6' _cell_volume 762.92343818 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.02371448 0.80040317 0.73269695 1.0 Er Er1 1 0.52371448 0.30037152 0.72371780 1.0 Cl Cl2 1 0.52371448 0.80018285 0.80867591 1.0 Cl Cl3 1 0.52371448 0.98209647 0.67818211 1.0 Cl Cl4 1 0.52371448 0.61874887 0.67812826 1.0 Cl Cl5 1 0.02371448 0.30019194 0.64778106 1.0 Cl Cl6 1 0.02371448 0.11859732 0.77820221 1.0 Cl Cl7 1 0.02371448 0.48204295 0.77821316 1.0 ",0,0,"# generated using pymatgen data_ErCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70964559 _cell_length_b 8.46357008 _cell_length_c 24.29936600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErCl3 _chemical_formula_sum 'Er2 Cl6' _cell_volume 762.92343818 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.02371448 0.80040317 0.73269695 1.0 Er Er1 1 0.52371448 0.30037152 0.72371780 1.0 Cl Cl2 1 0.52371448 0.80018285 0.80867591 1.0 Cl Cl3 1 0.52371448 0.98209647 0.67818211 1.0 Cl Cl4 1 0.52371448 0.61874887 0.67812826 1.0 Cl Cl5 1 0.02371448 0.30019194 0.64778106 1.0 Cl Cl6 1 0.02371448 0.11859732 0.77820221 1.0 Cl Cl7 1 0.02371448 0.48204295 0.77821316 1.0 " 11,11,2dm-4801__SnSe.cif,0,0,SnSe,0,"['Sn', 'Se']","# generated using pymatgen data_SnSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87176423 _cell_length_b 6.14017948 _cell_length_c 21.99313200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnSe _chemical_formula_sum 'Sn2 Se2' _cell_volume 522.84992487 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.50000000 0.00000000 0.45348182 1.0 Sn Sn1 1 0.00000000 0.50000000 0.54651818 1.0 Se Se2 1 0.00000000 0.00000000 0.54082607 1.0 Se Se3 1 0.50000000 0.50000000 0.45917393 1.0 ",0,0,"# generated using pymatgen data_SnSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87176423 _cell_length_b 6.14017948 _cell_length_c 21.99313200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnSe _chemical_formula_sum 'Sn2 Se2' _cell_volume 522.84992487 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.50000000 0.00000000 0.45348182 1.0 Sn Sn1 1 0.00000000 0.50000000 0.54651818 1.0 Se Se2 1 0.00000000 0.00000000 0.54082607 1.0 Se Se3 1 0.50000000 0.50000000 0.45917393 1.0 " 12,12,2dm-5382__NaAsO2.cif,0,0,NaAsO2,0,"['Na', 'As', 'O']","# generated using pymatgen data_NaAsO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07021254 _cell_length_b 6.70933300 _cell_length_c 25.09520931 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAsO2 _chemical_formula_sum 'Na4 As4 O8' _cell_volume 853.68241375 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.25818045 0.09897515 0.46925699 1.0 Na Na1 1 0.75818045 0.90102485 0.53074301 1.0 Na Na2 1 0.25818045 0.59897515 0.53074301 1.0 Na Na3 1 0.75818045 0.40102485 0.46925699 1.0 As As4 1 0.74390166 0.40579934 0.60239032 1.0 As As5 1 0.24390166 0.09420066 0.60239032 1.0 As As6 1 0.74390166 0.90579934 0.39760968 1.0 As As7 1 0.24390166 0.59420066 0.39760968 1.0 O O8 1 0.30246137 0.42941272 0.44924484 1.0 O O9 1 0.80246137 0.57058728 0.55075516 1.0 O O10 1 0.42259452 0.31801820 0.57554945 1.0 O O11 1 0.92259452 0.68198180 0.42445055 1.0 O O12 1 0.80246137 0.07058728 0.44924484 1.0 O O13 1 0.92259452 0.18198180 0.57554945 1.0 O O14 1 0.30246137 0.92941272 0.55075516 1.0 O O15 1 0.42259452 0.81801820 0.42445055 1.0 ",0,0,"# generated using pymatgen data_NaAsO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07021254 _cell_length_b 6.70933300 _cell_length_c 25.09520931 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAsO2 _chemical_formula_sum 'Na4 As4 O8' _cell_volume 853.68241375 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.25818045 0.09897515 0.46925699 1.0 Na Na1 1 0.75818045 0.90102485 0.53074301 1.0 Na Na2 1 0.25818045 0.59897515 0.53074301 1.0 Na Na3 1 0.75818045 0.40102485 0.46925699 1.0 As As4 1 0.74390166 0.40579934 0.60239032 1.0 As As5 1 0.24390166 0.09420066 0.60239032 1.0 As As6 1 0.74390166 0.90579934 0.39760968 1.0 As As7 1 0.24390166 0.59420066 0.39760968 1.0 O O8 1 0.30246137 0.42941272 0.44924484 1.0 O O9 1 0.80246137 0.57058728 0.55075516 1.0 O O10 1 0.42259452 0.31801820 0.57554945 1.0 O O11 1 0.92259452 0.68198180 0.42445055 1.0 O O12 1 0.80246137 0.07058728 0.44924484 1.0 O O13 1 0.92259452 0.18198180 0.57554945 1.0 O O14 1 0.30246137 0.92941272 0.55075516 1.0 O O15 1 0.42259452 0.81801820 0.42445055 1.0 " 13,13,2dm-5858__NaTeF5.cif,0,0,NaTeF5,0,"['Na', 'Te', 'F']","# generated using pymatgen data_NaTeF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06803014 _cell_length_b 10.08831869 _cell_length_c 25.11684800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTeF5 _chemical_formula_sum 'Na2 Te2 F10' _cell_volume 1537.55853991 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.99122817 0.48141526 1.0 Na Na1 1 0.00000000 0.49122817 0.51858474 1.0 Te Te2 1 0.50000000 0.73875221 0.46871879 1.0 Te Te3 1 0.50000000 0.23875221 0.53128121 1.0 F F4 1 0.50000000 0.69084486 0.39658566 1.0 F F5 1 0.50000000 0.19084486 0.60341434 1.0 F F6 1 0.26510272 0.59695982 0.47422754 1.0 F F7 1 0.73489728 0.09695982 0.52577246 1.0 F F8 1 0.73489728 0.59695982 0.47422754 1.0 F F9 1 0.26510272 0.09695982 0.52577246 1.0 F F10 1 0.26538569 0.86706606 0.44565807 1.0 F F11 1 0.73461431 0.36706606 0.55434193 1.0 F F12 1 0.73461431 0.86706606 0.44565807 1.0 F F13 1 0.26538569 0.36706606 0.55434193 1.0 ",0,0,"# generated using pymatgen data_NaTeF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06803014 _cell_length_b 10.08831869 _cell_length_c 25.11684800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTeF5 _chemical_formula_sum 'Na2 Te2 F10' _cell_volume 1537.55853991 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.99122817 0.48141526 1.0 Na Na1 1 0.00000000 0.49122817 0.51858474 1.0 Te Te2 1 0.50000000 0.73875221 0.46871879 1.0 Te Te3 1 0.50000000 0.23875221 0.53128121 1.0 F F4 1 0.50000000 0.69084486 0.39658566 1.0 F F5 1 0.50000000 0.19084486 0.60341434 1.0 F F6 1 0.26510272 0.59695982 0.47422754 1.0 F F7 1 0.73489728 0.09695982 0.52577246 1.0 F F8 1 0.73489728 0.59695982 0.47422754 1.0 F F9 1 0.26510272 0.09695982 0.52577246 1.0 F F10 1 0.26538569 0.86706606 0.44565807 1.0 F F11 1 0.73461431 0.36706606 0.55434193 1.0 F F12 1 0.73461431 0.86706606 0.44565807 1.0 F F13 1 0.26538569 0.36706606 0.55434193 1.0 " 14,14,2dm-3719__SnF4.cif,0,0,SnF4,0,"['Sn', 'F']","# generated using pymatgen data_SnF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14808981 _cell_length_b 4.14809151 _cell_length_c 23.81824300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnF4 _chemical_formula_sum 'Sn1 F4' _cell_volume 409.83231677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.50000000 1.0 F F1 1 0.99994702 0.00000000 0.57980135 1.0 F F2 1 0.50000000 0.00000000 0.50000000 1.0 F F3 1 0.00000000 0.50000000 0.50000000 1.0 F F4 1 0.00005298 0.00000000 0.42019865 1.0 ",0,0,"# generated using pymatgen data_SnF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14808981 _cell_length_b 4.14809151 _cell_length_c 23.81824300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnF4 _chemical_formula_sum 'Sn1 F4' _cell_volume 409.83231677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.50000000 1.0 F F1 1 0.99994702 0.00000000 0.57980135 1.0 F F2 1 0.50000000 0.00000000 0.50000000 1.0 F F3 1 0.00000000 0.50000000 0.50000000 1.0 F F4 1 0.00005298 0.00000000 0.42019865 1.0 " 15,15,2dm-3687__TmIO.cif,0,0,TmIO,0,"['Tm', 'I', 'O']","# generated using pymatgen data_TmIO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86427848 _cell_length_b 3.86427848 _cell_length_c 25.97899100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmIO _chemical_formula_sum 'Tm2 I2 O2' _cell_volume 387.93513244 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.50000000 0.45868989 1.0 Tm Tm1 1 0.50000000 0.00000000 0.54131011 1.0 I I2 1 0.00000000 0.50000000 0.61478535 1.0 I I3 1 0.50000000 0.00000000 0.38521465 1.0 O O4 1 0.50000000 0.50000000 0.50000000 1.0 O O5 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_TmIO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86427848 _cell_length_b 3.86427848 _cell_length_c 25.97899100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmIO _chemical_formula_sum 'Tm2 I2 O2' _cell_volume 387.93513244 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.50000000 0.45868989 1.0 Tm Tm1 1 0.50000000 0.00000000 0.54131011 1.0 I I2 1 0.00000000 0.50000000 0.61478535 1.0 I I3 1 0.50000000 0.00000000 0.38521465 1.0 O O4 1 0.50000000 0.50000000 0.50000000 1.0 O O5 1 0.00000000 0.00000000 0.50000000 1.0 " 16,16,2dm-4491__AlP.cif,0,0,AlP,0,"['Al', 'P']","# generated using pymatgen data_AlP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.76114250 _cell_length_b 7.76114250 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlP _chemical_formula_sum 'Al4 P4' _cell_volume 1204.70665811 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.85933617 0.64066383 0.50000000 1.0 Al Al1 1 0.64066383 0.14066383 0.50000000 1.0 Al Al2 1 0.35933617 0.85933617 0.50000000 1.0 Al Al3 1 0.14066383 0.35933617 0.50000000 1.0 P P4 1 0.65409977 0.84590023 0.50000000 1.0 P P5 1 0.34590023 0.15409977 0.50000000 1.0 P P6 1 0.15409977 0.65409977 0.50000000 1.0 P P7 1 0.84590023 0.34590023 0.50000000 1.0 ",0,0,"# generated using pymatgen data_AlP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.76114250 _cell_length_b 7.76114250 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlP _chemical_formula_sum 'Al4 P4' _cell_volume 1204.70665811 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.85933617 0.64066383 0.50000000 1.0 Al Al1 1 0.64066383 0.14066383 0.50000000 1.0 Al Al2 1 0.35933617 0.85933617 0.50000000 1.0 Al Al3 1 0.14066383 0.35933617 0.50000000 1.0 P P4 1 0.65409977 0.84590023 0.50000000 1.0 P P5 1 0.34590023 0.15409977 0.50000000 1.0 P P6 1 0.15409977 0.65409977 0.50000000 1.0 P P7 1 0.84590023 0.34590023 0.50000000 1.0 " 17,17,2dm-951__BeF2.cif,0,0,BeF2,0,"['Be', 'F']","# generated using pymatgen data_BeF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71418680 _cell_length_b 2.71418680 _cell_length_c 22.65619100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeF2 _chemical_formula_sum 'Be1 F2' _cell_volume 166.90385409 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1.0 F F1 1 0.00000000 0.50000000 0.96369705 1.0 F F2 1 0.50000000 0.00000000 0.03630295 1.0 ",0,0,"# generated using pymatgen data_BeF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71418680 _cell_length_b 2.71418680 _cell_length_c 22.65619100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeF2 _chemical_formula_sum 'Be1 F2' _cell_volume 166.90385409 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1.0 F F1 1 0.00000000 0.50000000 0.96369705 1.0 F F2 1 0.50000000 0.00000000 0.03630295 1.0 " 18,18,2dm-5344__CdH2SeO4.cif,0,0,CdH2SeO4,0,"['Cd', 'H', 'Se', 'O']","# generated using pymatgen data_CdH2SeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99609931 _cell_length_b 5.96768125 _cell_length_c 24.25522144 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdH2SeO4 _chemical_formula_sum 'Cd2 H4 Se2 O8' _cell_volume 723.17253616 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.90284734 0.50000000 0.48648114 1.0 Cd Cd1 1 0.40284734 0.00000000 0.51351886 1.0 H H2 1 0.45659781 0.63179395 0.42271470 1.0 H H3 1 0.95659781 0.86820605 0.57728530 1.0 H H4 1 0.95659781 0.13179395 0.57728530 1.0 H H5 1 0.45659781 0.36820605 0.42271470 1.0 Se Se6 1 0.99525965 0.00000000 0.41219175 1.0 Se Se7 1 0.49525965 0.50000000 0.58780825 1.0 O O8 1 0.17694160 0.50000000 0.56532794 1.0 O O9 1 0.67694160 0.00000000 0.43467206 1.0 O O10 1 0.14831320 0.21788140 0.44969644 1.0 O O11 1 0.64831320 0.28211860 0.55030356 1.0 O O12 1 0.64831320 0.71788140 0.55030356 1.0 O O13 1 0.14831320 0.78211860 0.44969644 1.0 O O14 1 0.57606340 0.50000000 0.41863513 1.0 O O15 1 0.07606340 0.00000000 0.58136487 1.0 ",0,0,"# generated using pymatgen data_CdH2SeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99609931 _cell_length_b 5.96768125 _cell_length_c 24.25522144 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdH2SeO4 _chemical_formula_sum 'Cd2 H4 Se2 O8' _cell_volume 723.17253616 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.90284734 0.50000000 0.48648114 1.0 Cd Cd1 1 0.40284734 0.00000000 0.51351886 1.0 H H2 1 0.45659781 0.63179395 0.42271470 1.0 H H3 1 0.95659781 0.86820605 0.57728530 1.0 H H4 1 0.95659781 0.13179395 0.57728530 1.0 H H5 1 0.45659781 0.36820605 0.42271470 1.0 Se Se6 1 0.99525965 0.00000000 0.41219175 1.0 Se Se7 1 0.49525965 0.50000000 0.58780825 1.0 O O8 1 0.17694160 0.50000000 0.56532794 1.0 O O9 1 0.67694160 0.00000000 0.43467206 1.0 O O10 1 0.14831320 0.21788140 0.44969644 1.0 O O11 1 0.64831320 0.28211860 0.55030356 1.0 O O12 1 0.64831320 0.71788140 0.55030356 1.0 O O13 1 0.14831320 0.78211860 0.44969644 1.0 O O14 1 0.57606340 0.50000000 0.41863513 1.0 O O15 1 0.07606340 0.00000000 0.58136487 1.0 " 19,19,2dm-3661__DySI.cif,0,0,DySI,0,"['Dy', 'S', 'I']","# generated using pymatgen data_DySI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17108668 _cell_length_b 5.31303842 _cell_length_c 26.69285390 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DySI _chemical_formula_sum 'Dy2 S2 I2' _cell_volume 591.54417328 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.54298976 1.0 Dy Dy1 1 0.50000000 0.50000000 0.45701024 1.0 S S2 1 0.50000000 0.00000000 0.47656066 1.0 S S3 1 0.00000000 0.50000000 0.52343934 1.0 I I4 1 0.00000000 0.50000000 0.37419212 1.0 I I5 1 0.50000000 0.00000000 0.62580788 1.0 ",0,0,"# generated using pymatgen data_DySI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17108668 _cell_length_b 5.31303842 _cell_length_c 26.69285390 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DySI _chemical_formula_sum 'Dy2 S2 I2' _cell_volume 591.54417328 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.54298976 1.0 Dy Dy1 1 0.50000000 0.50000000 0.45701024 1.0 S S2 1 0.50000000 0.00000000 0.47656066 1.0 S S3 1 0.00000000 0.50000000 0.52343934 1.0 I I4 1 0.00000000 0.50000000 0.37419212 1.0 I I5 1 0.50000000 0.00000000 0.62580788 1.0 " 20,20,loop_07__loop07_rank05__eval_gen_loop_07_part052__sample_0927.cif,0,0,Dy2TeSeCl2,0,"['Dy', 'Te', 'Se', 'Cl']","# generated using pymatgen data_Dy2TeSeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05516289 _cell_length_b 5.88217122 _cell_length_c 25.66758156 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2TeSeCl2 _chemical_formula_sum 'Dy2 Te1 Se1 Cl2' _cell_volume 612.25299249 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.77427834 0.06169975 0.80670916 1.0 Dy Dy1 1 0.27427834 0.56169975 0.89538803 1.0 Te Te2 1 0.77427834 0.56169975 0.80566529 1.0 Se Se3 1 0.27427834 0.06169975 0.88651479 1.0 Cl Cl4 1 0.77427834 0.56169975 0.96155569 1.0 Cl Cl5 1 0.27427834 0.06169975 0.73933305 1.0 ",0,0,"# generated using pymatgen data_Dy2TeSeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05516289 _cell_length_b 5.88217122 _cell_length_c 25.66758156 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2TeSeCl2 _chemical_formula_sum 'Dy2 Te1 Se1 Cl2' _cell_volume 612.25299249 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.77427834 0.06169975 0.80670916 1.0 Dy Dy1 1 0.27427834 0.56169975 0.89538803 1.0 Te Te2 1 0.77427834 0.56169975 0.80566529 1.0 Se Se3 1 0.27427834 0.06169975 0.88651479 1.0 Cl Cl4 1 0.77427834 0.56169975 0.96155569 1.0 Cl Cl5 1 0.27427834 0.06169975 0.73933305 1.0 " 21,21,2dm-553__YF3.cif,0,0,YF3,0,"['Y', 'F']","# generated using pymatgen data_YF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42481171 _cell_length_b 6.94225771 _cell_length_c 24.85506000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YF3 _chemical_formula_sum 'Y2 F6' _cell_volume 590.95205483 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000000 0.50000000 0.63467984 1.0 Y Y1 1 0.00000000 0.00000000 0.62234916 1.0 F F2 1 0.00000000 0.31826159 0.59369877 1.0 F F3 1 0.50000000 0.18173841 0.66333123 1.0 F F4 1 0.50000000 0.00000000 0.56715776 1.0 F F5 1 0.00000000 0.50000000 0.68987124 1.0 F F6 1 0.00000000 0.68173841 0.59369877 1.0 F F7 1 0.50000000 0.81826159 0.66333123 1.0 ",0,0,"# generated using pymatgen data_YF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42481171 _cell_length_b 6.94225771 _cell_length_c 24.85506000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YF3 _chemical_formula_sum 'Y2 F6' _cell_volume 590.95205483 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000000 0.50000000 0.63467984 1.0 Y Y1 1 0.00000000 0.00000000 0.62234916 1.0 F F2 1 0.00000000 0.31826159 0.59369877 1.0 F F3 1 0.50000000 0.18173841 0.66333123 1.0 F F4 1 0.50000000 0.00000000 0.56715776 1.0 F F5 1 0.00000000 0.50000000 0.68987124 1.0 F F6 1 0.00000000 0.68173841 0.59369877 1.0 F F7 1 0.50000000 0.81826159 0.66333123 1.0 " 22,22,2dm-3637__RbBrF4.cif,0,0,RbBrF4,0,"['Rb', 'Br', 'F']","# generated using pymatgen data_RbBrF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.02952774 _cell_length_b 7.02952774 _cell_length_c 22.44673546 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbBrF4 _chemical_formula_sum 'Rb2 Br2 F8' _cell_volume 1109.18882773 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0 Rb Rb1 1 0.00000000 0.00000000 0.50000000 1.0 Br Br2 1 0.50000000 0.00000000 0.50000000 1.0 Br Br3 1 0.00000000 0.50000000 0.50000000 1.0 F F4 1 0.14306509 0.64306509 0.55872821 1.0 F F5 1 0.14306509 0.64306509 0.44127179 1.0 F F6 1 0.85693491 0.35693491 0.44127179 1.0 F F7 1 0.64306509 0.85693491 0.44127179 1.0 F F8 1 0.85693491 0.35693491 0.55872821 1.0 F F9 1 0.64306509 0.85693491 0.55872821 1.0 F F10 1 0.35693491 0.14306509 0.55872821 1.0 F F11 1 0.35693491 0.14306509 0.44127179 1.0 ",0,0,"# generated using pymatgen data_RbBrF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.02952774 _cell_length_b 7.02952774 _cell_length_c 22.44673546 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbBrF4 _chemical_formula_sum 'Rb2 Br2 F8' _cell_volume 1109.18882773 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0 Rb Rb1 1 0.00000000 0.00000000 0.50000000 1.0 Br Br2 1 0.50000000 0.00000000 0.50000000 1.0 Br Br3 1 0.00000000 0.50000000 0.50000000 1.0 F F4 1 0.14306509 0.64306509 0.55872821 1.0 F F5 1 0.14306509 0.64306509 0.44127179 1.0 F F6 1 0.85693491 0.35693491 0.44127179 1.0 F F7 1 0.64306509 0.85693491 0.44127179 1.0 F F8 1 0.85693491 0.35693491 0.55872821 1.0 F F9 1 0.64306509 0.85693491 0.55872821 1.0 F F10 1 0.35693491 0.14306509 0.55872821 1.0 F F11 1 0.35693491 0.14306509 0.44127179 1.0 " 23,23,2dm-4758__NaSbO2.cif,0,0,NaSbO2,0,"['Na', 'Sb', 'O']","# generated using pymatgen data_NaSbO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80031390 _cell_length_b 6.38208137 _cell_length_c 25.54455600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSbO2 _chemical_formula_sum 'Na4 Sb4 O8' _cell_volume 782.58286208 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.70670686 0.91410873 0.53329786 1.0 Na Na1 1 0.20670686 0.58589127 0.53329786 1.0 Na Na2 1 0.70670686 0.41410873 0.46670214 1.0 Na Na3 1 0.20670686 0.08589127 0.46670214 1.0 Sb Sb4 1 0.73015348 0.44631433 0.61834464 1.0 Sb Sb5 1 0.23015348 0.05368567 0.61834464 1.0 Sb Sb6 1 0.73015348 0.94631433 0.38165536 1.0 Sb Sb7 1 0.23015348 0.55368567 0.38165536 1.0 O O8 1 0.13743407 0.36113790 0.60701752 1.0 O O9 1 0.63743407 0.13886210 0.60701752 1.0 O O10 1 0.69640059 0.55599875 0.54856445 1.0 O O11 1 0.19640059 0.94400125 0.54856445 1.0 O O12 1 0.19640059 0.44400125 0.45143555 1.0 O O13 1 0.69640059 0.05599875 0.45143555 1.0 O O14 1 0.13743407 0.86113790 0.39298248 1.0 O O15 1 0.63743407 0.63886210 0.39298248 1.0 ",0,0,"# generated using pymatgen data_NaSbO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80031390 _cell_length_b 6.38208137 _cell_length_c 25.54455600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSbO2 _chemical_formula_sum 'Na4 Sb4 O8' _cell_volume 782.58286208 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.70670686 0.91410873 0.53329786 1.0 Na Na1 1 0.20670686 0.58589127 0.53329786 1.0 Na Na2 1 0.70670686 0.41410873 0.46670214 1.0 Na Na3 1 0.20670686 0.08589127 0.46670214 1.0 Sb Sb4 1 0.73015348 0.44631433 0.61834464 1.0 Sb Sb5 1 0.23015348 0.05368567 0.61834464 1.0 Sb Sb6 1 0.73015348 0.94631433 0.38165536 1.0 Sb Sb7 1 0.23015348 0.55368567 0.38165536 1.0 O O8 1 0.13743407 0.36113790 0.60701752 1.0 O O9 1 0.63743407 0.13886210 0.60701752 1.0 O O10 1 0.69640059 0.55599875 0.54856445 1.0 O O11 1 0.19640059 0.94400125 0.54856445 1.0 O O12 1 0.19640059 0.44400125 0.45143555 1.0 O O13 1 0.69640059 0.05599875 0.45143555 1.0 O O14 1 0.13743407 0.86113790 0.39298248 1.0 O O15 1 0.63743407 0.63886210 0.39298248 1.0 " 24,24,loop_08__loop08_rank29__eval_gen_loop_08_part051__sample_0270.cif,0,0,Pb2BrCl3O8,0,"['Pb', 'Br', 'Cl', 'O']","# generated using pymatgen data_Pb2BrCl3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.12171775 _cell_length_b 6.13098335 _cell_length_c 24.57571983 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.79517179 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb2BrCl3O8 _chemical_formula_sum 'Pb2 Br1 Cl3 O8' _cell_volume 922.29076526 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.34696637 0.30183217 0.08571539 1.0 Pb Pb1 1 0.84695230 0.80184408 0.08572483 1.0 Br Br2 1 0.34766171 0.80269058 0.98849668 1.0 Cl Cl3 1 0.84720269 0.30156489 0.99474079 1.0 Cl Cl4 1 0.84680956 0.30137678 0.17806370 1.0 Cl Cl5 1 0.34691741 0.80149911 0.17661567 1.0 O O6 1 0.69428449 0.14910261 0.03061882 1.0 O O7 1 0.51065576 0.63853338 0.02977851 1.0 O O8 1 0.19411982 0.64896468 0.14065420 1.0 O O9 1 0.18321375 0.96573600 0.02971316 1.0 O O10 1 0.49943598 0.95435365 0.14069217 1.0 O O11 1 0.69582257 0.45268731 0.14237661 1.0 O O12 1 0.99784575 0.15066453 0.14224226 1.0 O O13 1 0.99980624 0.45439937 0.03059588 1.0 ",0,0,"# generated using pymatgen data_Pb2BrCl3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.12171775 _cell_length_b 6.13098335 _cell_length_c 24.57571983 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.79517179 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb2BrCl3O8 _chemical_formula_sum 'Pb2 Br1 Cl3 O8' _cell_volume 922.29076526 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.34696637 0.30183217 0.08571539 1.0 Pb Pb1 1 0.84695230 0.80184408 0.08572483 1.0 Br Br2 1 0.34766171 0.80269058 0.98849668 1.0 Cl Cl3 1 0.84720269 0.30156489 0.99474079 1.0 Cl Cl4 1 0.84680956 0.30137678 0.17806370 1.0 Cl Cl5 1 0.34691741 0.80149911 0.17661567 1.0 O O6 1 0.69428449 0.14910261 0.03061882 1.0 O O7 1 0.51065576 0.63853338 0.02977851 1.0 O O8 1 0.19411982 0.64896468 0.14065420 1.0 O O9 1 0.18321375 0.96573600 0.02971316 1.0 O O10 1 0.49943598 0.95435365 0.14069217 1.0 O O11 1 0.69582257 0.45268731 0.14237661 1.0 O O12 1 0.99784575 0.15066453 0.14224226 1.0 O O13 1 0.99980624 0.45439937 0.03059588 1.0 " 25,25,loop_06__loop06_rank10__eval_gen_loop_06_part021__sample_0487.cif,0,0,CdAsBr,0,"['Cd', 'As', 'Br']","# generated using pymatgen data_CdAsBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15430678 _cell_length_b 7.80967482 _cell_length_c 24.53704834 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.58979608 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdAsBr _chemical_formula_sum 'Cd4 As4 Br4' _cell_volume 1370.91869251 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.36601371 0.38906744 0.58046389 1.0 Cd Cd1 1 0.86550268 0.38882823 0.71234406 1.0 Cd Cd2 1 0.87396674 0.88498105 0.71056039 1.0 Cd Cd3 1 0.37207032 0.89241276 0.57929732 1.0 As As4 1 0.18826649 0.28167656 0.66984392 1.0 As As5 1 0.69568613 0.78333810 0.62063156 1.0 As As6 1 0.68967908 0.49329605 0.62189795 1.0 As As7 1 0.19794189 0.99166816 0.67053017 1.0 Br Br8 1 0.17717756 0.64290183 0.53222468 1.0 Br Br9 1 0.90238585 0.63799293 0.78483625 1.0 Br Br10 1 0.40112174 0.14170316 0.50657778 1.0 Br Br11 1 0.67902305 0.13443428 0.75940108 1.0 ",0,0,"# generated using pymatgen data_CdAsBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15430678 _cell_length_b 7.80967482 _cell_length_c 24.53704834 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.58979608 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdAsBr _chemical_formula_sum 'Cd4 As4 Br4' _cell_volume 1370.91869251 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.36601371 0.38906744 0.58046389 1.0 Cd Cd1 1 0.86550268 0.38882823 0.71234406 1.0 Cd Cd2 1 0.87396674 0.88498105 0.71056039 1.0 Cd Cd3 1 0.37207032 0.89241276 0.57929732 1.0 As As4 1 0.18826649 0.28167656 0.66984392 1.0 As As5 1 0.69568613 0.78333810 0.62063156 1.0 As As6 1 0.68967908 0.49329605 0.62189795 1.0 As As7 1 0.19794189 0.99166816 0.67053017 1.0 Br Br8 1 0.17717756 0.64290183 0.53222468 1.0 Br Br9 1 0.90238585 0.63799293 0.78483625 1.0 Br Br10 1 0.40112174 0.14170316 0.50657778 1.0 Br Br11 1 0.67902305 0.13443428 0.75940108 1.0 " 26,26,2dm-831__GeO.cif,0,0,GeO,0,"['Ge', 'O']","# generated using pymatgen data_GeO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60137600 _cell_length_b 3.60137600 _cell_length_c 22.37915900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeO _chemical_formula_sum 'Ge2 O2' _cell_volume 290.25565782 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.50000000 0.95231100 1.0 Ge Ge1 1 0.50000000 0.00000000 0.04768900 1.0 O O2 1 0.50000000 0.50000000 0.00000000 1.0 O O3 1 0.00000000 0.00000000 0.00000000 1.0 ",0,0,"# generated using pymatgen data_GeO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60137600 _cell_length_b 3.60137600 _cell_length_c 22.37915900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeO _chemical_formula_sum 'Ge2 O2' _cell_volume 290.25565782 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.50000000 0.95231100 1.0 Ge Ge1 1 0.50000000 0.00000000 0.04768900 1.0 O O2 1 0.50000000 0.50000000 0.00000000 1.0 O O3 1 0.00000000 0.00000000 0.00000000 1.0 " 27,27,loop_05__loop05_bg0p2_rank14__part097__sample_0722.cif,0,0,KTi2O3,0,"['K', 'Ti', 'O']","# generated using pymatgen data_KTi2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35223286 _cell_length_b 8.50535839 _cell_length_c 22.94361687 _cell_angle_alpha 89.97437249 _cell_angle_beta 89.99733919 _cell_angle_gamma 89.72613025 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTi2O3 _chemical_formula_sum 'K2 Ti4 O6' _cell_volume 1044.44240204 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.96528428 0.94256695 0.55451352 1.0 K K1 1 0.46262646 0.44127321 0.76020168 1.0 Ti Ti2 1 0.90585089 0.27987735 0.66563344 1.0 Ti Ti3 1 0.42020309 0.76312979 0.64003865 1.0 Ti Ti4 1 0.90474914 0.60435363 0.66602893 1.0 Ti Ti5 1 0.41967436 0.12253122 0.63916877 1.0 O O6 1 0.50004368 0.94197342 0.59766354 1.0 O O7 1 0.61794614 0.19103743 0.69883974 1.0 O O8 1 0.13537491 0.21578118 0.60953417 1.0 O O9 1 0.00284391 0.44131544 0.71620358 1.0 O O10 1 0.13515306 0.67151292 0.61082130 1.0 O O11 1 0.61753191 0.69382401 0.69999676 1.0 ",0,0,"# generated using pymatgen data_KTi2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35223286 _cell_length_b 8.50535839 _cell_length_c 22.94361687 _cell_angle_alpha 89.97437249 _cell_angle_beta 89.99733919 _cell_angle_gamma 89.72613025 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTi2O3 _chemical_formula_sum 'K2 Ti4 O6' _cell_volume 1044.44240204 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.96528428 0.94256695 0.55451352 1.0 K K1 1 0.46262646 0.44127321 0.76020168 1.0 Ti Ti2 1 0.90585089 0.27987735 0.66563344 1.0 Ti Ti3 1 0.42020309 0.76312979 0.64003865 1.0 Ti Ti4 1 0.90474914 0.60435363 0.66602893 1.0 Ti Ti5 1 0.41967436 0.12253122 0.63916877 1.0 O O6 1 0.50004368 0.94197342 0.59766354 1.0 O O7 1 0.61794614 0.19103743 0.69883974 1.0 O O8 1 0.13537491 0.21578118 0.60953417 1.0 O O9 1 0.00284391 0.44131544 0.71620358 1.0 O O10 1 0.13515306 0.67151292 0.61082130 1.0 O O11 1 0.61753191 0.69382401 0.69999676 1.0 " 28,28,2dm-5709__Pb3SO6.cif,0,0,Pb3SO6,0,"['Pb', 'S', 'O']","# generated using pymatgen data_Pb3SO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71954417 _cell_length_b 10.06136662 _cell_length_c 25.39888300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb3SO6 _chemical_formula_sum 'Pb6 S2 O12' _cell_volume 1461.61506280 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.75000000 0.27809528 0.54725157 1.0 Pb Pb1 1 0.25000000 0.72190472 0.45274843 1.0 Pb Pb2 1 0.25000000 0.27809528 0.45274843 1.0 Pb Pb3 1 0.75000000 0.72190472 0.54725157 1.0 Pb Pb4 1 0.75000000 0.00000000 0.45159425 1.0 Pb Pb5 1 0.25000000 0.00000000 0.54840575 1.0 S S6 1 0.75000000 0.50000000 0.42804576 1.0 S S7 1 0.25000000 0.50000000 0.57195424 1.0 O O8 1 0.25000000 0.37742550 0.53638230 1.0 O O9 1 0.75000000 0.62257450 0.46361770 1.0 O O10 1 0.75000000 0.37742550 0.46361770 1.0 O O11 1 0.25000000 0.62257450 0.53638230 1.0 O O12 1 0.46600769 0.50000000 0.60234926 1.0 O O13 1 0.96600769 0.50000000 0.39765074 1.0 O O14 1 0.53399231 0.50000000 0.39765074 1.0 O O15 1 0.03399231 0.50000000 0.60234926 1.0 O O16 1 0.50000000 0.86069109 0.50000000 1.0 O O17 1 0.00000000 0.13930891 0.50000000 1.0 O O18 1 0.50000000 0.13930891 0.50000000 1.0 O O19 1 0.00000000 0.86069109 0.50000000 1.0 ",0,0,"# generated using pymatgen data_Pb3SO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71954417 _cell_length_b 10.06136662 _cell_length_c 25.39888300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb3SO6 _chemical_formula_sum 'Pb6 S2 O12' _cell_volume 1461.61506280 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.75000000 0.27809528 0.54725157 1.0 Pb Pb1 1 0.25000000 0.72190472 0.45274843 1.0 Pb Pb2 1 0.25000000 0.27809528 0.45274843 1.0 Pb Pb3 1 0.75000000 0.72190472 0.54725157 1.0 Pb Pb4 1 0.75000000 0.00000000 0.45159425 1.0 Pb Pb5 1 0.25000000 0.00000000 0.54840575 1.0 S S6 1 0.75000000 0.50000000 0.42804576 1.0 S S7 1 0.25000000 0.50000000 0.57195424 1.0 O O8 1 0.25000000 0.37742550 0.53638230 1.0 O O9 1 0.75000000 0.62257450 0.46361770 1.0 O O10 1 0.75000000 0.37742550 0.46361770 1.0 O O11 1 0.25000000 0.62257450 0.53638230 1.0 O O12 1 0.46600769 0.50000000 0.60234926 1.0 O O13 1 0.96600769 0.50000000 0.39765074 1.0 O O14 1 0.53399231 0.50000000 0.39765074 1.0 O O15 1 0.03399231 0.50000000 0.60234926 1.0 O O16 1 0.50000000 0.86069109 0.50000000 1.0 O O17 1 0.00000000 0.13930891 0.50000000 1.0 O O18 1 0.50000000 0.13930891 0.50000000 1.0 O O19 1 0.00000000 0.86069109 0.50000000 1.0 " 29,29,2dm-3533__CaThBr6.cif,0,0,CaThBr6,0,"['Ca', 'Th', 'Br']","# generated using pymatgen data_CaThBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14528290 _cell_length_b 9.15865719 _cell_length_c 24.34500400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaThBr6 _chemical_formula_sum 'Ca1 Th1 Br6' _cell_volume 924.26355538 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.00000000 0.50857331 1.0 Th Th1 1 0.00000000 0.50000000 0.49387151 1.0 Br Br2 1 0.00000000 0.00000000 0.58770567 1.0 Br Br3 1 0.50000000 0.50000000 0.40946555 1.0 Br Br4 1 0.00000000 0.80392932 0.44596246 1.0 Br Br5 1 0.50000000 0.32291982 0.55422952 1.0 Br Br6 1 0.00000000 0.19607068 0.44596246 1.0 Br Br7 1 0.50000000 0.67708018 0.55422952 1.0 ",0,0,"# generated using pymatgen data_CaThBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14528290 _cell_length_b 9.15865719 _cell_length_c 24.34500400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaThBr6 _chemical_formula_sum 'Ca1 Th1 Br6' _cell_volume 924.26355538 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.00000000 0.50857331 1.0 Th Th1 1 0.00000000 0.50000000 0.49387151 1.0 Br Br2 1 0.00000000 0.00000000 0.58770567 1.0 Br Br3 1 0.50000000 0.50000000 0.40946555 1.0 Br Br4 1 0.00000000 0.80392932 0.44596246 1.0 Br Br5 1 0.50000000 0.32291982 0.55422952 1.0 Br Br6 1 0.00000000 0.19607068 0.44596246 1.0 Br Br7 1 0.50000000 0.67708018 0.55422952 1.0 " 30,30,2dm-4647__H2PbO2.cif,0,0,H2PbO2,0,"['H', 'Pb', 'O']","# generated using pymatgen data_H2PbO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72266990 _cell_length_b 8.61394768 _cell_length_c 21.45804114 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H2PbO2 _chemical_formula_sum 'H4 Pb2 O4' _cell_volume 688.09251071 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.00000000 0.18360365 0.39030996 1.0 H H1 1 0.50000000 0.68360365 0.60969004 1.0 H H2 1 0.00000000 0.41036665 0.46461956 1.0 H H3 1 0.50000000 0.91036665 0.53538044 1.0 Pb Pb4 1 0.00000000 0.13788764 0.52006300 1.0 Pb Pb5 1 0.50000000 0.63788764 0.47993700 1.0 O O6 1 0.00000000 0.24566634 0.42812464 1.0 O O7 1 0.50000000 0.74566634 0.57187536 1.0 O O8 1 0.00000000 0.48019273 0.50234944 1.0 O O9 1 0.50000000 0.98019273 0.49765056 1.0 ",0,0,"# generated using pymatgen data_H2PbO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72266990 _cell_length_b 8.61394768 _cell_length_c 21.45804114 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H2PbO2 _chemical_formula_sum 'H4 Pb2 O4' _cell_volume 688.09251071 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.00000000 0.18360365 0.39030996 1.0 H H1 1 0.50000000 0.68360365 0.60969004 1.0 H H2 1 0.00000000 0.41036665 0.46461956 1.0 H H3 1 0.50000000 0.91036665 0.53538044 1.0 Pb Pb4 1 0.00000000 0.13788764 0.52006300 1.0 Pb Pb5 1 0.50000000 0.63788764 0.47993700 1.0 O O6 1 0.00000000 0.24566634 0.42812464 1.0 O O7 1 0.50000000 0.74566634 0.57187536 1.0 O O8 1 0.00000000 0.48019273 0.50234944 1.0 O O9 1 0.50000000 0.98019273 0.49765056 1.0 " 31,31,2dm-4524__UCO5.cif,0,0,UCO5,0,"['U', 'C', 'O']","# generated using pymatgen data_UCO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33457133 _cell_length_b 4.88321065 _cell_length_c 23.58608539 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UCO5 _chemical_formula_sum 'U1 C1 O5' _cell_volume 499.23782188 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.76194022 0.00000000 0.50000000 1.0 C C1 1 0.37604570 0.50000000 0.50000000 1.0 O O2 1 0.24569140 0.73535135 0.50000000 1.0 O O3 1 0.75622119 0.00000000 0.57589916 1.0 O O4 1 0.75622119 0.00000000 0.42410084 1.0 O O5 1 0.67611089 0.50000000 0.50000000 1.0 O O6 1 0.24569140 0.26464865 0.50000000 1.0 ",0,0,"# generated using pymatgen data_UCO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33457133 _cell_length_b 4.88321065 _cell_length_c 23.58608539 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UCO5 _chemical_formula_sum 'U1 C1 O5' _cell_volume 499.23782188 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.76194022 0.00000000 0.50000000 1.0 C C1 1 0.37604570 0.50000000 0.50000000 1.0 O O2 1 0.24569140 0.73535135 0.50000000 1.0 O O3 1 0.75622119 0.00000000 0.57589916 1.0 O O4 1 0.75622119 0.00000000 0.42410084 1.0 O O5 1 0.67611089 0.50000000 0.50000000 1.0 O O6 1 0.24569140 0.26464865 0.50000000 1.0 " 32,32,2dm-1207__CS.cif,0,0,CS,0,"['C', 'S']","# generated using pymatgen data_CS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78125741 _cell_length_b 3.96371845 _cell_length_c 22.78533200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CS _chemical_formula_sum 'C2 S2' _cell_volume 251.18826406 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.00000000 0.82337332 0.45945109 1.0 C C1 1 0.50000000 0.32337332 0.51856591 1.0 S S2 1 0.50000000 0.56362968 0.44956608 1.0 S S3 1 0.00000000 0.06362968 0.52845092 1.0 ",0,0,"# generated using pymatgen data_CS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78125741 _cell_length_b 3.96371845 _cell_length_c 22.78533200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CS _chemical_formula_sum 'C2 S2' _cell_volume 251.18826406 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.00000000 0.82337332 0.45945109 1.0 C C1 1 0.50000000 0.32337332 0.51856591 1.0 S S2 1 0.50000000 0.56362968 0.44956608 1.0 S S3 1 0.00000000 0.06362968 0.52845092 1.0 " 33,33,2dm-1120__CO.cif,0,0,CO,0,"['C', 'O']","# generated using pymatgen data_CO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04207780 _cell_length_b 4.62945917 _cell_length_c 22.71965900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CO _chemical_formula_sum 'C4 O4' _cell_volume 530.32440028 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.25000000 0.49787772 0.11396057 1.0 C C1 1 0.75000000 0.50212228 0.88603943 1.0 C C2 1 0.25000000 0.99787772 0.88603943 1.0 C C3 1 0.75000000 0.00212228 0.11396057 1.0 O O4 1 0.25000000 0.50184343 0.06378273 1.0 O O5 1 0.75000000 0.49815657 0.93621727 1.0 O O6 1 0.25000000 0.00184343 0.93621727 1.0 O O7 1 0.75000000 0.99815657 0.06378273 1.0 ",0,0,"# generated using pymatgen data_CO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04207780 _cell_length_b 4.62945917 _cell_length_c 22.71965900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CO _chemical_formula_sum 'C4 O4' _cell_volume 530.32440028 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.25000000 0.49787772 0.11396057 1.0 C C1 1 0.75000000 0.50212228 0.88603943 1.0 C C2 1 0.25000000 0.99787772 0.88603943 1.0 C C3 1 0.75000000 0.00212228 0.11396057 1.0 O O4 1 0.25000000 0.50184343 0.06378273 1.0 O O5 1 0.75000000 0.49815657 0.93621727 1.0 O O6 1 0.25000000 0.00184343 0.93621727 1.0 O O7 1 0.75000000 0.99815657 0.06378273 1.0 " 34,34,2dm-4851__Te2SO7.cif,0,0,Te2SO7,0,"['Te', 'S', 'O']","# generated using pymatgen data_Te2SO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56208848 _cell_length_b 9.05777089 _cell_length_c 28.85277085 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Te2SO7 _chemical_formula_sum 'Te4 S2 O14' _cell_volume 1192.26435993 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.73973634 0.69376168 0.45586244 1.0 Te Te1 1 0.23973634 0.80623832 0.54413756 1.0 Te Te2 1 0.23973634 0.19376168 0.54413756 1.0 Te Te3 1 0.73973634 0.30623832 0.45586244 1.0 S S4 1 0.17795450 0.50000000 0.38461820 1.0 S S5 1 0.67795450 0.00000000 0.61538180 1.0 O O6 1 0.29583005 0.50000000 0.33919797 1.0 O O7 1 0.79583005 0.00000000 0.66080203 1.0 O O8 1 0.11140561 0.77175153 0.47645279 1.0 O O9 1 0.61140561 0.72824847 0.52354721 1.0 O O10 1 0.61140561 0.27175153 0.52354721 1.0 O O11 1 0.11140561 0.22824847 0.47645279 1.0 O O12 1 0.98972156 0.36465380 0.39345657 1.0 O O13 1 0.48972156 0.13534620 0.60654343 1.0 O O14 1 0.48972156 0.86465380 0.60654343 1.0 O O15 1 0.98972156 0.63534620 0.39345657 1.0 O O16 1 0.90675080 0.00000000 0.57714472 1.0 O O17 1 0.40675080 0.50000000 0.42285528 1.0 O O18 1 0.34903666 0.00000000 0.51964482 1.0 O O19 1 0.84903666 0.50000000 0.48035518 1.0 ",0,0,"# generated using pymatgen data_Te2SO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56208848 _cell_length_b 9.05777089 _cell_length_c 28.85277085 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Te2SO7 _chemical_formula_sum 'Te4 S2 O14' _cell_volume 1192.26435993 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.73973634 0.69376168 0.45586244 1.0 Te Te1 1 0.23973634 0.80623832 0.54413756 1.0 Te Te2 1 0.23973634 0.19376168 0.54413756 1.0 Te Te3 1 0.73973634 0.30623832 0.45586244 1.0 S S4 1 0.17795450 0.50000000 0.38461820 1.0 S S5 1 0.67795450 0.00000000 0.61538180 1.0 O O6 1 0.29583005 0.50000000 0.33919797 1.0 O O7 1 0.79583005 0.00000000 0.66080203 1.0 O O8 1 0.11140561 0.77175153 0.47645279 1.0 O O9 1 0.61140561 0.72824847 0.52354721 1.0 O O10 1 0.61140561 0.27175153 0.52354721 1.0 O O11 1 0.11140561 0.22824847 0.47645279 1.0 O O12 1 0.98972156 0.36465380 0.39345657 1.0 O O13 1 0.48972156 0.13534620 0.60654343 1.0 O O14 1 0.48972156 0.86465380 0.60654343 1.0 O O15 1 0.98972156 0.63534620 0.39345657 1.0 O O16 1 0.90675080 0.00000000 0.57714472 1.0 O O17 1 0.40675080 0.50000000 0.42285528 1.0 O O18 1 0.34903666 0.00000000 0.51964482 1.0 O O19 1 0.84903666 0.50000000 0.48035518 1.0 " 35,35,2dm-1763__SnTe.cif,0,0,SnTe,0,"['Sn', 'Te']","# generated using pymatgen data_SnTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15157700 _cell_length_b 6.54120900 _cell_length_c 22.22504400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnTe _chemical_formula_sum 'Sn2 Te2' _cell_volume 603.55069217 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.49230900 1.0 Sn Sn1 1 0.50000000 0.50000000 0.59714500 1.0 Te Te2 1 0.50000000 0.00000000 0.58567900 1.0 Te Te3 1 0.00000000 0.50000000 0.50377400 1.0 ",0,0,"# generated using pymatgen data_SnTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15157700 _cell_length_b 6.54120900 _cell_length_c 22.22504400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnTe _chemical_formula_sum 'Sn2 Te2' _cell_volume 603.55069217 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.49230900 1.0 Sn Sn1 1 0.50000000 0.50000000 0.59714500 1.0 Te Te2 1 0.50000000 0.00000000 0.58567900 1.0 Te Te3 1 0.00000000 0.50000000 0.50377400 1.0 " 36,36,2dm-1468__TlCl.cif,0,0,TlCl,0,"['Tl', 'Cl']","# generated using pymatgen data_TlCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.24618200 _cell_length_b 6.27751100 _cell_length_c 23.09400100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCl _chemical_formula_sum 'Tl4 Cl4' _cell_volume 905.52677687 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.75000000 0.48579000 0.07421900 1.0 Tl Tl1 1 0.25000000 0.51421000 0.92578100 1.0 Tl Tl2 1 0.75000000 0.98579000 0.92578100 1.0 Tl Tl3 1 0.25000000 0.01421000 0.07421900 1.0 Cl Cl4 1 0.75000000 0.47685900 0.94579900 1.0 Cl Cl5 1 0.25000000 0.52314100 0.05420100 1.0 Cl Cl6 1 0.75000000 0.97685900 0.05420100 1.0 Cl Cl7 1 0.25000000 0.02314100 0.94579900 1.0 ",0,0,"# generated using pymatgen data_TlCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.24618200 _cell_length_b 6.27751100 _cell_length_c 23.09400100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCl _chemical_formula_sum 'Tl4 Cl4' _cell_volume 905.52677687 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.75000000 0.48579000 0.07421900 1.0 Tl Tl1 1 0.25000000 0.51421000 0.92578100 1.0 Tl Tl2 1 0.75000000 0.98579000 0.92578100 1.0 Tl Tl3 1 0.25000000 0.01421000 0.07421900 1.0 Cl Cl4 1 0.75000000 0.47685900 0.94579900 1.0 Cl Cl5 1 0.25000000 0.52314100 0.05420100 1.0 Cl Cl6 1 0.75000000 0.97685900 0.05420100 1.0 Cl Cl7 1 0.25000000 0.02314100 0.94579900 1.0 " 37,37,2dm-1189__ScCl3.cif,0,0,ScCl3,0,"['Sc', 'Cl']","# generated using pymatgen data_ScCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35681868 _cell_length_b 9.53804105 _cell_length_c 24.85506000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCl3 _chemical_formula_sum 'Sc2 Cl6' _cell_volume 795.79624645 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.50000000 0.50000000 0.61466556 1.0 Sc Sc1 1 0.00000000 0.00000000 0.64236344 1.0 Cl Cl2 1 0.00000000 0.33297920 0.57363357 1.0 Cl Cl3 1 0.50000000 0.16702080 0.68339643 1.0 Cl Cl4 1 0.50000000 0.00000000 0.56782488 1.0 Cl Cl5 1 0.00000000 0.50000000 0.68920412 1.0 Cl Cl6 1 0.00000000 0.66702080 0.57363357 1.0 Cl Cl7 1 0.50000000 0.83297920 0.68339643 1.0 ",0,0,"# generated using pymatgen data_ScCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35681868 _cell_length_b 9.53804105 _cell_length_c 24.85506000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCl3 _chemical_formula_sum 'Sc2 Cl6' _cell_volume 795.79624645 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.50000000 0.50000000 0.61466556 1.0 Sc Sc1 1 0.00000000 0.00000000 0.64236344 1.0 Cl Cl2 1 0.00000000 0.33297920 0.57363357 1.0 Cl Cl3 1 0.50000000 0.16702080 0.68339643 1.0 Cl Cl4 1 0.50000000 0.00000000 0.56782488 1.0 Cl Cl5 1 0.00000000 0.50000000 0.68920412 1.0 Cl Cl6 1 0.00000000 0.66702080 0.57363357 1.0 Cl Cl7 1 0.50000000 0.83297920 0.68339643 1.0 " 38,38,2dm-2547__HfBr4.cif,0,0,HfBr4,0,"['Hf', 'Br']","# generated using pymatgen data_HfBr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31620180 _cell_length_b 5.31620180 _cell_length_c 23.89142300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBr4 _chemical_formula_sum 'Hf1 Br4' _cell_volume 675.21943453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.81977500 1.0 Br Br1 1 0.00000000 0.00000000 0.71471316 1.0 Br Br2 1 0.00000000 0.50000000 0.81977500 1.0 Br Br3 1 0.50000000 0.00000000 0.81977500 1.0 Br Br4 1 0.00000000 0.00000000 0.92483684 1.0 ",0,0,"# generated using pymatgen data_HfBr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31620180 _cell_length_b 5.31620180 _cell_length_c 23.89142300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBr4 _chemical_formula_sum 'Hf1 Br4' _cell_volume 675.21943453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.81977500 1.0 Br Br1 1 0.00000000 0.00000000 0.71471316 1.0 Br Br2 1 0.00000000 0.50000000 0.81977500 1.0 Br Br3 1 0.50000000 0.00000000 0.81977500 1.0 Br Br4 1 0.00000000 0.00000000 0.92483684 1.0 " 39,39,2dm-4564__ScBrO.cif,0,0,ScBrO,0,"['Sc', 'Br', 'O']","# generated using pymatgen data_ScBrO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.55769733 _cell_length_b 3.96126045 _cell_length_c 25.84937300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBrO _chemical_formula_sum 'Sc2 Br2 O2' _cell_volume 364.29432774 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.50000000 0.53620830 1.0 Sc Sc1 1 0.50000000 0.00000000 0.46379170 1.0 Br Br2 1 0.50000000 0.50000000 0.61275139 1.0 Br Br3 1 0.00000000 0.00000000 0.38724861 1.0 O O4 1 0.50000000 0.50000000 0.48928419 1.0 O O5 1 0.00000000 0.00000000 0.51071581 1.0 ",0,0,"# generated using pymatgen data_ScBrO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.55769733 _cell_length_b 3.96126045 _cell_length_c 25.84937300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBrO _chemical_formula_sum 'Sc2 Br2 O2' _cell_volume 364.29432774 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.50000000 0.53620830 1.0 Sc Sc1 1 0.50000000 0.00000000 0.46379170 1.0 Br Br2 1 0.50000000 0.50000000 0.61275139 1.0 Br Br3 1 0.00000000 0.00000000 0.38724861 1.0 O O4 1 0.50000000 0.50000000 0.48928419 1.0 O O5 1 0.00000000 0.00000000 0.51071581 1.0 " 40,40,2dm-4445__AgO2F.cif,0,0,AgO2F,0,"['Ag', 'O', 'F']","# generated using pymatgen data_AgO2F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02468671 _cell_length_b 7.08576093 _cell_length_c 21.96215800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgO2F _chemical_formula_sum 'Ag2 O4 F2' _cell_volume 626.31611566 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.50000000 0.21817156 0.50000000 1.0 Ag Ag1 1 0.00000000 0.78182844 0.50000000 1.0 O O2 1 0.20369506 0.41199490 0.45416279 1.0 O O3 1 0.70369506 0.58800610 0.54583721 1.0 O O4 1 0.29630494 0.58800610 0.45416279 1.0 O O5 1 0.79630494 0.41199490 0.54583721 1.0 F F6 1 0.75000000 0.00000000 0.54640608 1.0 F F7 1 0.25000000 0.00000000 0.45359392 1.0 ",0,0,"# generated using pymatgen data_AgO2F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02468671 _cell_length_b 7.08576093 _cell_length_c 21.96215800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgO2F _chemical_formula_sum 'Ag2 O4 F2' _cell_volume 626.31611566 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.50000000 0.21817156 0.50000000 1.0 Ag Ag1 1 0.00000000 0.78182844 0.50000000 1.0 O O2 1 0.20369506 0.41199490 0.45416279 1.0 O O3 1 0.70369506 0.58800610 0.54583721 1.0 O O4 1 0.29630494 0.58800610 0.45416279 1.0 O O5 1 0.79630494 0.41199490 0.54583721 1.0 F F6 1 0.75000000 0.00000000 0.54640608 1.0 F F7 1 0.25000000 0.00000000 0.45359392 1.0 " 41,41,2dm-4548__MgGeO3.cif,0,0,MgGeO3,0,"['Mg', 'Ge', 'O']","# generated using pymatgen data_MgGeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00769624 _cell_length_b 7.89368778 _cell_length_c 24.53452800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGeO3 _chemical_formula_sum 'Mg2 Ge2 O6' _cell_volume 582.49422625 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.75000000 0.44041452 1.0 Mg Mg1 1 0.00000000 0.25000000 0.55958548 1.0 Ge Ge2 1 0.50000000 0.50000000 0.50000000 1.0 Ge Ge3 1 0.50000000 0.00000000 0.50000000 1.0 O O4 1 0.00000000 0.99888318 0.44816512 1.0 O O5 1 0.00000000 0.00111682 0.55183488 1.0 O O6 1 0.00000000 0.49888318 0.55183488 1.0 O O7 1 0.00000000 0.50111682 0.44816512 1.0 O O8 1 0.50000000 0.25000000 0.51091862 1.0 O O9 1 0.50000000 0.75000000 0.48908138 1.0 ",0,0,"# generated using pymatgen data_MgGeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00769624 _cell_length_b 7.89368778 _cell_length_c 24.53452800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGeO3 _chemical_formula_sum 'Mg2 Ge2 O6' _cell_volume 582.49422625 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.75000000 0.44041452 1.0 Mg Mg1 1 0.00000000 0.25000000 0.55958548 1.0 Ge Ge2 1 0.50000000 0.50000000 0.50000000 1.0 Ge Ge3 1 0.50000000 0.00000000 0.50000000 1.0 O O4 1 0.00000000 0.99888318 0.44816512 1.0 O O5 1 0.00000000 0.00111682 0.55183488 1.0 O O6 1 0.00000000 0.49888318 0.55183488 1.0 O O7 1 0.00000000 0.50111682 0.44816512 1.0 O O8 1 0.50000000 0.25000000 0.51091862 1.0 O O9 1 0.50000000 0.75000000 0.48908138 1.0 " 42,42,2dm-3045__PbS.cif,0,0,PbS,0,"['Pb', 'S']","# generated using pymatgen data_PbS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22005928 _cell_length_b 4.22521503 _cell_length_c 22.91151000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbS _chemical_formula_sum 'Pb2 S2' _cell_volume 408.52729672 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.58482086 0.00000000 0.56314302 1.0 Pb Pb1 1 0.08482086 0.50000000 0.43685698 1.0 S S2 1 0.57468514 0.00000000 0.44566001 1.0 S S3 1 0.07468514 0.50000000 0.55433999 1.0 ",0,0,"# generated using pymatgen data_PbS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22005928 _cell_length_b 4.22521503 _cell_length_c 22.91151000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbS _chemical_formula_sum 'Pb2 S2' _cell_volume 408.52729672 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.58482086 0.00000000 0.56314302 1.0 Pb Pb1 1 0.08482086 0.50000000 0.43685698 1.0 S S2 1 0.57468514 0.00000000 0.44566001 1.0 S S3 1 0.07468514 0.50000000 0.55433999 1.0 " 43,43,2dm-3650__LiHO.cif,0,0,LiHO,0,"['Li', 'H', 'O']","# generated using pymatgen data_LiHO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58529216 _cell_length_b 3.58529216 _cell_length_c 23.64281400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHO _chemical_formula_sum 'Li2 H2 O2' _cell_volume 303.91229384 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.50000000 1.0 Li Li1 1 0.50000000 0.50000000 0.50000000 1.0 H H2 1 0.50000000 0.00000000 0.57705689 1.0 H H3 1 0.00000000 0.50000000 0.42294311 1.0 O O4 1 0.00000000 0.50000000 0.46397902 1.0 O O5 1 0.50000000 0.00000000 0.53602098 1.0 ",0,0,"# generated using pymatgen data_LiHO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58529216 _cell_length_b 3.58529216 _cell_length_c 23.64281400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHO _chemical_formula_sum 'Li2 H2 O2' _cell_volume 303.91229384 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.50000000 1.0 Li Li1 1 0.50000000 0.50000000 0.50000000 1.0 H H2 1 0.50000000 0.00000000 0.57705689 1.0 H H3 1 0.00000000 0.50000000 0.42294311 1.0 O O4 1 0.00000000 0.50000000 0.46397902 1.0 O O5 1 0.50000000 0.00000000 0.53602098 1.0 " 44,44,2dm-321__NdF3.cif,0,0,NdF3,0,"['Nd', 'F']","# generated using pymatgen data_NdF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60923966 _cell_length_b 7.20321971 _cell_length_c 24.38892900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdF3 _chemical_formula_sum 'Nd2 F6' _cell_volume 634.06694319 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.50000000 0.59558181 1.0 Nd Nd1 1 0.00000000 0.00000000 0.58360519 1.0 F F2 1 0.00000000 0.31808130 0.55363158 1.0 F F3 1 0.50000000 0.18191870 0.62555642 1.0 F F4 1 0.50000000 0.00000000 0.52546168 1.0 F F5 1 0.00000000 0.50000000 0.65372632 1.0 F F6 1 0.00000000 0.68191870 0.55363158 1.0 F F7 1 0.50000000 0.81808130 0.62555642 1.0 ",0,0,"# generated using pymatgen data_NdF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60923966 _cell_length_b 7.20321971 _cell_length_c 24.38892900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdF3 _chemical_formula_sum 'Nd2 F6' _cell_volume 634.06694319 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.50000000 0.59558181 1.0 Nd Nd1 1 0.00000000 0.00000000 0.58360519 1.0 F F2 1 0.00000000 0.31808130 0.55363158 1.0 F F3 1 0.50000000 0.18191870 0.62555642 1.0 F F4 1 0.50000000 0.00000000 0.52546168 1.0 F F5 1 0.00000000 0.50000000 0.65372632 1.0 F F6 1 0.00000000 0.68191870 0.55363158 1.0 F F7 1 0.50000000 0.81808130 0.62555642 1.0 " 45,45,2dm-1589__TlBr.cif,0,0,TlBr,0,"['Tl', 'Br']","# generated using pymatgen data_TlBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62854518 _cell_length_b 4.62854518 _cell_length_c 22.48503400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlBr _chemical_formula_sum 'Tl1 Br1' _cell_volume 481.70656281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.00000000 0.00000000 0.35284222 1.0 Br Br1 1 0.00000000 0.00000000 0.23712178 1.0 ",0,0,"# generated using pymatgen data_TlBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62854518 _cell_length_b 4.62854518 _cell_length_c 22.48503400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlBr _chemical_formula_sum 'Tl1 Br1' _cell_volume 481.70656281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.00000000 0.00000000 0.35284222 1.0 Br Br1 1 0.00000000 0.00000000 0.23712178 1.0 " 46,46,2dm-5285__GaH3NF3.cif,0,0,GaH3NF3,0,"['Ga', 'H', 'N', 'F']","# generated using pymatgen data_GaH3NF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51635532 _cell_length_b 5.49314781 _cell_length_c 23.39613213 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaH3NF3 _chemical_formula_sum 'Ga2 H6 N2 F6' _cell_volume 708.95322560 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.75000000 0.74633002 0.54607290 1.0 Ga Ga1 1 0.25000000 0.25366998 0.54607290 1.0 H H2 1 0.75000000 0.96963680 0.44640537 1.0 H H3 1 0.25000000 0.03036320 0.44640537 1.0 H H4 1 0.59721366 0.70535418 0.43896520 1.0 H H5 1 0.40278634 0.29464582 0.43896520 1.0 H H6 1 0.09721366 0.29464582 0.43896520 1.0 H H7 1 0.90278634 0.70535418 0.43896520 1.0 N N8 1 0.75000000 0.78726766 0.45386728 1.0 N N9 1 0.25000000 0.21273234 0.45386728 1.0 F F10 1 0.50000000 0.50000000 0.52216897 1.0 F F11 1 0.00000000 0.50000000 0.52216897 1.0 F F12 1 0.50000000 0.00000000 0.53357556 1.0 F F13 1 0.00000000 0.00000000 0.53357556 1.0 F F14 1 0.75000000 0.71512369 0.61997851 1.0 F F15 1 0.25000000 0.28487631 0.61997851 1.0 ",0,0,"# generated using pymatgen data_GaH3NF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51635532 _cell_length_b 5.49314781 _cell_length_c 23.39613213 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaH3NF3 _chemical_formula_sum 'Ga2 H6 N2 F6' _cell_volume 708.95322560 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.75000000 0.74633002 0.54607290 1.0 Ga Ga1 1 0.25000000 0.25366998 0.54607290 1.0 H H2 1 0.75000000 0.96963680 0.44640537 1.0 H H3 1 0.25000000 0.03036320 0.44640537 1.0 H H4 1 0.59721366 0.70535418 0.43896520 1.0 H H5 1 0.40278634 0.29464582 0.43896520 1.0 H H6 1 0.09721366 0.29464582 0.43896520 1.0 H H7 1 0.90278634 0.70535418 0.43896520 1.0 N N8 1 0.75000000 0.78726766 0.45386728 1.0 N N9 1 0.25000000 0.21273234 0.45386728 1.0 F F10 1 0.50000000 0.50000000 0.52216897 1.0 F F11 1 0.00000000 0.50000000 0.52216897 1.0 F F12 1 0.50000000 0.00000000 0.53357556 1.0 F F13 1 0.00000000 0.00000000 0.53357556 1.0 F F14 1 0.75000000 0.71512369 0.61997851 1.0 F F15 1 0.25000000 0.28487631 0.61997851 1.0 " 47,47,2dm-4452__SnSO4.cif,0,0,SnSO4,0,"['Sn', 'S', 'O']","# generated using pymatgen data_SnSO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33374250 _cell_length_b 7.31761513 _cell_length_c 25.80008400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnSO4 _chemical_formula_sum 'Sn2 S2 O8' _cell_volume 1006.98436884 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.50000000 0.72764943 0.51281481 1.0 Sn Sn1 1 0.00000000 0.22764943 0.48718519 1.0 S S2 1 0.00000000 0.67507660 0.43978384 1.0 S S3 1 0.50000000 0.17507660 0.56021616 1.0 O O4 1 0.00000000 0.60489333 0.38834277 1.0 O O5 1 0.50000000 0.10489333 0.61165723 1.0 O O6 1 0.00000000 0.52654734 0.48147204 1.0 O O7 1 0.50000000 0.02654734 0.51852796 1.0 O O8 1 0.22622851 0.79163765 0.45190214 1.0 O O9 1 0.27377149 0.29163765 0.54809786 1.0 O O10 1 0.77377149 0.79163765 0.45190214 1.0 O O11 1 0.72622851 0.29163765 0.54809786 1.0 ",0,0,"# generated using pymatgen data_SnSO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33374250 _cell_length_b 7.31761513 _cell_length_c 25.80008400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnSO4 _chemical_formula_sum 'Sn2 S2 O8' _cell_volume 1006.98436884 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.50000000 0.72764943 0.51281481 1.0 Sn Sn1 1 0.00000000 0.22764943 0.48718519 1.0 S S2 1 0.00000000 0.67507660 0.43978384 1.0 S S3 1 0.50000000 0.17507660 0.56021616 1.0 O O4 1 0.00000000 0.60489333 0.38834277 1.0 O O5 1 0.50000000 0.10489333 0.61165723 1.0 O O6 1 0.00000000 0.52654734 0.48147204 1.0 O O7 1 0.50000000 0.02654734 0.51852796 1.0 O O8 1 0.22622851 0.79163765 0.45190214 1.0 O O9 1 0.27377149 0.29163765 0.54809786 1.0 O O10 1 0.77377149 0.79163765 0.45190214 1.0 O O11 1 0.72622851 0.29163765 0.54809786 1.0 " 48,48,2dm-2395__As2O3.cif,0,0,As2O3,0,"['As', 'O']","# generated using pymatgen data_As2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03448804 _cell_length_b 14.57748747 _cell_length_c 24.60873000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural As2O3 _chemical_formula_sum 'As8 O12' _cell_volume 1088.57237337 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.93097304 0.44929681 1.0 As As1 1 0.00000000 0.56902696 0.44929681 1.0 As As2 1 0.50000000 0.37138445 0.47827362 1.0 As As3 1 0.50000000 0.12861555 0.47827362 1.0 As As4 1 0.00000000 0.06902696 0.59176819 1.0 As As5 1 0.00000000 0.43097304 0.59176819 1.0 As As6 1 0.50000000 0.62861555 0.56279138 1.0 As As7 1 0.50000000 0.87138445 0.56279138 1.0 O O8 1 0.00000000 0.85090580 0.51421152 1.0 O O9 1 0.00000000 0.64909420 0.51421152 1.0 O O10 1 0.50000000 0.86715333 0.42566980 1.0 O O11 1 0.50000000 0.63284667 0.42566980 1.0 O O12 1 0.50000000 0.25000000 0.45929971 1.0 O O13 1 0.50000000 0.50000000 0.52053200 1.0 O O14 1 0.50000000 0.00000000 0.52053200 1.0 O O15 1 0.00000000 0.14909420 0.52685348 1.0 O O16 1 0.00000000 0.35090580 0.52685348 1.0 O O17 1 0.50000000 0.13284667 0.61539620 1.0 O O18 1 0.50000000 0.36715333 0.61539620 1.0 O O19 1 0.50000000 0.75000000 0.58176529 1.0 ",0,0,"# generated using pymatgen data_As2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03448804 _cell_length_b 14.57748747 _cell_length_c 24.60873000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural As2O3 _chemical_formula_sum 'As8 O12' _cell_volume 1088.57237337 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.93097304 0.44929681 1.0 As As1 1 0.00000000 0.56902696 0.44929681 1.0 As As2 1 0.50000000 0.37138445 0.47827362 1.0 As As3 1 0.50000000 0.12861555 0.47827362 1.0 As As4 1 0.00000000 0.06902696 0.59176819 1.0 As As5 1 0.00000000 0.43097304 0.59176819 1.0 As As6 1 0.50000000 0.62861555 0.56279138 1.0 As As7 1 0.50000000 0.87138445 0.56279138 1.0 O O8 1 0.00000000 0.85090580 0.51421152 1.0 O O9 1 0.00000000 0.64909420 0.51421152 1.0 O O10 1 0.50000000 0.86715333 0.42566980 1.0 O O11 1 0.50000000 0.63284667 0.42566980 1.0 O O12 1 0.50000000 0.25000000 0.45929971 1.0 O O13 1 0.50000000 0.50000000 0.52053200 1.0 O O14 1 0.50000000 0.00000000 0.52053200 1.0 O O15 1 0.00000000 0.14909420 0.52685348 1.0 O O16 1 0.00000000 0.35090580 0.52685348 1.0 O O17 1 0.50000000 0.13284667 0.61539620 1.0 O O18 1 0.50000000 0.36715333 0.61539620 1.0 O O19 1 0.50000000 0.75000000 0.58176529 1.0 " 49,49,2dm-2590__AlN.cif,0,0,AlN,0,"['Al', 'N']","# generated using pymatgen data_AlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.16520800 _cell_length_b 6.16520800 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlN _chemical_formula_sum 'Al4 N4' _cell_volume 760.19579367 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.35586200 0.14413800 0.60671600 1.0 Al Al1 1 0.14413800 0.64413800 0.60671600 1.0 Al Al2 1 0.85586200 0.35586200 0.60671600 1.0 Al Al3 1 0.64413800 0.85586200 0.60671600 1.0 N N4 1 0.15337800 0.34662200 0.60671600 1.0 N N5 1 0.84662200 0.65337800 0.60671600 1.0 N N6 1 0.65337800 0.15337800 0.60671600 1.0 N N7 1 0.34662200 0.84662200 0.60671600 1.0 ",0,0,"# generated using pymatgen data_AlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.16520800 _cell_length_b 6.16520800 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlN _chemical_formula_sum 'Al4 N4' _cell_volume 760.19579367 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.35586200 0.14413800 0.60671600 1.0 Al Al1 1 0.14413800 0.64413800 0.60671600 1.0 Al Al2 1 0.85586200 0.35586200 0.60671600 1.0 Al Al3 1 0.64413800 0.85586200 0.60671600 1.0 N N4 1 0.15337800 0.34662200 0.60671600 1.0 N N5 1 0.84662200 0.65337800 0.60671600 1.0 N N6 1 0.65337800 0.15337800 0.60671600 1.0 N N7 1 0.34662200 0.84662200 0.60671600 1.0 " 50,50,2dm-418__NO2.cif,0,0,NO2,0,"['N', 'O']","# generated using pymatgen data_NO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17320212 _cell_length_b 4.80893820 _cell_length_c 25.99583100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NO2 _chemical_formula_sum 'N4 O8' _cell_volume 646.71412682 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N N0 1 0.00000000 0.76628919 0.38789365 1.0 N N1 1 0.50000000 0.26628919 0.30155835 1.0 N N2 1 0.00000000 0.24109655 0.25379318 1.0 N N3 1 0.50000000 0.74109655 0.43565982 1.0 O O4 1 0.00000000 0.98791353 0.26056491 1.0 O O5 1 0.50000000 0.48791353 0.42888709 1.0 O O6 1 0.00000000 0.95519713 0.36168029 1.0 O O7 1 0.50000000 0.45519713 0.32777171 1.0 O O8 1 0.70838996 0.88655681 0.43927034 1.0 O O9 1 0.79161004 0.38655681 0.25018166 1.0 O O10 1 0.29161004 0.88655681 0.43927034 1.0 O O11 1 0.20838996 0.38655681 0.25018166 1.0 ",0,0,"# generated using pymatgen data_NO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17320212 _cell_length_b 4.80893820 _cell_length_c 25.99583100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NO2 _chemical_formula_sum 'N4 O8' _cell_volume 646.71412682 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N N0 1 0.00000000 0.76628919 0.38789365 1.0 N N1 1 0.50000000 0.26628919 0.30155835 1.0 N N2 1 0.00000000 0.24109655 0.25379318 1.0 N N3 1 0.50000000 0.74109655 0.43565982 1.0 O O4 1 0.00000000 0.98791353 0.26056491 1.0 O O5 1 0.50000000 0.48791353 0.42888709 1.0 O O6 1 0.00000000 0.95519713 0.36168029 1.0 O O7 1 0.50000000 0.45519713 0.32777171 1.0 O O8 1 0.70838996 0.88655681 0.43927034 1.0 O O9 1 0.79161004 0.38655681 0.25018166 1.0 O O10 1 0.29161004 0.88655681 0.43927034 1.0 O O11 1 0.20838996 0.38655681 0.25018166 1.0 " 51,51,2dm-13__SnCl4.cif,0,0,SnCl4,0,"['Sn', 'Cl']","# generated using pymatgen data_SnCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14005000 _cell_length_b 5.14005000 _cell_length_c 23.99358200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnCl4 _chemical_formula_sum 'Sn1 Cl4' _cell_volume 633.91317177 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0 Cl Cl1 1 0.50000000 0.00000000 0.00000000 1.0 Cl Cl2 1 0.00000000 0.50000000 0.00000000 1.0 Cl Cl3 1 0.00000000 0.00000000 0.90287700 1.0 Cl Cl4 1 0.00000000 0.00000000 0.09712300 1.0 ",0,0,"# generated using pymatgen data_SnCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14005000 _cell_length_b 5.14005000 _cell_length_c 23.99358200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnCl4 _chemical_formula_sum 'Sn1 Cl4' _cell_volume 633.91317177 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0 Cl Cl1 1 0.50000000 0.00000000 0.00000000 1.0 Cl Cl2 1 0.00000000 0.50000000 0.00000000 1.0 Cl Cl3 1 0.00000000 0.00000000 0.90287700 1.0 Cl Cl4 1 0.00000000 0.00000000 0.09712300 1.0 " 52,52,2dm-3561__PbO.cif,0,0,PbO,0,"['Pb', 'O']","# generated using pymatgen data_PbO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00344270 _cell_length_b 4.00344270 _cell_length_c 22.37917000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbO _chemical_formula_sum 'Pb2 O2' _cell_volume 358.68334339 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.00000000 0.50000000 0.44568517 1.0 Pb Pb1 1 0.50000000 0.00000000 0.55431483 1.0 O O2 1 0.50000000 0.50000000 0.50000000 1.0 O O3 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_PbO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00344270 _cell_length_b 4.00344270 _cell_length_c 22.37917000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbO _chemical_formula_sum 'Pb2 O2' _cell_volume 358.68334339 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.00000000 0.50000000 0.44568517 1.0 Pb Pb1 1 0.50000000 0.00000000 0.55431483 1.0 O O2 1 0.50000000 0.50000000 0.50000000 1.0 O O3 1 0.00000000 0.00000000 0.50000000 1.0 " 53,53,loop_05__loop05_bg0p2_rank12__part077__sample_0865.cif,0,0,RbTi2O3,0,"['Rb', 'Ti', 'O']","# generated using pymatgen data_RbTi2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38651439 _cell_length_b 8.52606347 _cell_length_c 23.05003357 _cell_angle_alpha 89.98709711 _cell_angle_beta 89.98305195 _cell_angle_gamma 89.48735633 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbTi2O3 _chemical_formula_sum 'Rb2 Ti4 O6' _cell_volume 1058.54794732 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.53801935 0.90816147 0.44630953 1.0 Rb Rb1 1 0.02860283 0.40773119 0.66785398 1.0 Ti Ti2 1 0.59056239 0.56637994 0.56410420 1.0 Ti Ti3 1 0.08223537 0.72438679 0.53812108 1.0 Ti Ti4 1 0.08170489 0.08813564 0.53963743 1.0 Ti Ti5 1 0.59014702 0.24298412 0.56586963 1.0 O O6 1 0.87658265 0.65633425 0.59591848 1.0 O O7 1 0.35955037 0.18430766 0.51023646 1.0 O O8 1 0.49719702 0.40737878 0.61554841 1.0 O O9 1 0.01325169 0.90781649 0.49782811 1.0 O O10 1 0.87748488 0.15257646 0.59856848 1.0 O O11 1 0.36055556 0.62717301 0.50813973 1.0 ",0,0,"# generated using pymatgen data_RbTi2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38651439 _cell_length_b 8.52606347 _cell_length_c 23.05003357 _cell_angle_alpha 89.98709711 _cell_angle_beta 89.98305195 _cell_angle_gamma 89.48735633 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbTi2O3 _chemical_formula_sum 'Rb2 Ti4 O6' _cell_volume 1058.54794732 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.53801935 0.90816147 0.44630953 1.0 Rb Rb1 1 0.02860283 0.40773119 0.66785398 1.0 Ti Ti2 1 0.59056239 0.56637994 0.56410420 1.0 Ti Ti3 1 0.08223537 0.72438679 0.53812108 1.0 Ti Ti4 1 0.08170489 0.08813564 0.53963743 1.0 Ti Ti5 1 0.59014702 0.24298412 0.56586963 1.0 O O6 1 0.87658265 0.65633425 0.59591848 1.0 O O7 1 0.35955037 0.18430766 0.51023646 1.0 O O8 1 0.49719702 0.40737878 0.61554841 1.0 O O9 1 0.01325169 0.90781649 0.49782811 1.0 O O10 1 0.87748488 0.15257646 0.59856848 1.0 O O11 1 0.36055556 0.62717301 0.50813973 1.0 " 54,54,2dm-3352__GeS2.cif,0,0,GeS2,0,"['Ge', 'S']","# generated using pymatgen data_GeS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49801855 _cell_length_b 3.49801855 _cell_length_c 22.85545700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeS2 _chemical_formula_sum 'Ge1 S2' _cell_volume 279.66242937 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.50000000 1.0 S S1 1 0.50000000 0.00000000 0.56259443 1.0 S S2 1 0.00000000 0.50000000 0.43740557 1.0 ",0,0,"# generated using pymatgen data_GeS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49801855 _cell_length_b 3.49801855 _cell_length_c 22.85545700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeS2 _chemical_formula_sum 'Ge1 S2' _cell_volume 279.66242937 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.50000000 1.0 S S1 1 0.50000000 0.00000000 0.56259443 1.0 S S2 1 0.00000000 0.50000000 0.43740557 1.0 " 55,55,2dm-4498__InPbCl3.cif,0,0,InPbCl3,0,"['In', 'Pb', 'Cl']","# generated using pymatgen data_InPbCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18609335 _cell_length_b 11.31384136 _cell_length_c 26.91417900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InPbCl3 _chemical_formula_sum 'In2 Pb2 Cl6' _cell_volume 1274.67694328 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.49905446 0.25000000 0.39265416 1.0 In In1 1 0.50094554 0.75000000 0.60734584 1.0 Pb Pb2 1 0.00000000 0.00000000 0.50000000 1.0 Pb Pb3 1 0.00000000 0.50000000 0.50000000 1.0 Cl Cl4 1 0.49969629 0.99090341 0.42571654 1.0 Cl Cl5 1 0.50030371 0.49090341 0.57428346 1.0 Cl Cl6 1 0.49969629 0.50909659 0.42571654 1.0 Cl Cl7 1 0.50030371 0.00909659 0.57428346 1.0 Cl Cl8 1 0.00039042 0.25000000 0.47235457 1.0 Cl Cl9 1 0.99960958 0.75000000 0.52764543 1.0 ",0,0,"# generated using pymatgen data_InPbCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18609335 _cell_length_b 11.31384136 _cell_length_c 26.91417900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InPbCl3 _chemical_formula_sum 'In2 Pb2 Cl6' _cell_volume 1274.67694328 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.49905446 0.25000000 0.39265416 1.0 In In1 1 0.50094554 0.75000000 0.60734584 1.0 Pb Pb2 1 0.00000000 0.00000000 0.50000000 1.0 Pb Pb3 1 0.00000000 0.50000000 0.50000000 1.0 Cl Cl4 1 0.49969629 0.99090341 0.42571654 1.0 Cl Cl5 1 0.50030371 0.49090341 0.57428346 1.0 Cl Cl6 1 0.49969629 0.50909659 0.42571654 1.0 Cl Cl7 1 0.50030371 0.00909659 0.57428346 1.0 Cl Cl8 1 0.00039042 0.25000000 0.47235457 1.0 Cl Cl9 1 0.99960958 0.75000000 0.52764543 1.0 " 56,56,2dm-781__GeTe.cif,0,0,GeTe,0,"['Ge', 'Te']","# generated using pymatgen data_GeTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92037100 _cell_length_b 6.18955600 _cell_length_c 22.22504400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeTe _chemical_formula_sum 'Ge2 Te2' _cell_volume 539.29860134 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.51198100 1.0 Ge Ge1 1 0.50000000 0.50000000 0.57747300 1.0 Te Te2 1 0.50000000 0.00000000 0.59788000 1.0 Te Te3 1 0.00000000 0.50000000 0.49157300 1.0 ",0,0,"# generated using pymatgen data_GeTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92037100 _cell_length_b 6.18955600 _cell_length_c 22.22504400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeTe _chemical_formula_sum 'Ge2 Te2' _cell_volume 539.29860134 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.51198100 1.0 Ge Ge1 1 0.50000000 0.50000000 0.57747300 1.0 Te Te2 1 0.50000000 0.00000000 0.59788000 1.0 Te Te3 1 0.00000000 0.50000000 0.49157300 1.0 " 57,57,2dm-3439__DyCl3.cif,0,0,DyCl3,0,"['Dy', 'Cl']","# generated using pymatgen data_DyCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77236959 _cell_length_b 8.47046097 _cell_length_c 23.94435400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyCl3 _chemical_formula_sum 'Dy2 Cl6' _cell_volume 765.11092892 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.50000000 0.50000000 0.50512784 1.0 Dy Dy1 1 0.00000000 0.00000000 0.49487216 1.0 Cl Cl2 1 0.00000000 0.50000000 0.58261265 1.0 Cl Cl3 1 0.50000000 0.00000000 0.41738735 1.0 Cl Cl4 1 0.50000000 0.18236573 0.55088035 1.0 Cl Cl5 1 0.00000000 0.31763427 0.44911965 1.0 Cl Cl6 1 0.00000000 0.68236573 0.44911965 1.0 Cl Cl7 1 0.50000000 0.81763427 0.55088035 1.0 ",0,0,"# generated using pymatgen data_DyCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77236959 _cell_length_b 8.47046097 _cell_length_c 23.94435400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyCl3 _chemical_formula_sum 'Dy2 Cl6' _cell_volume 765.11092892 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.50000000 0.50000000 0.50512784 1.0 Dy Dy1 1 0.00000000 0.00000000 0.49487216 1.0 Cl Cl2 1 0.00000000 0.50000000 0.58261265 1.0 Cl Cl3 1 0.50000000 0.00000000 0.41738735 1.0 Cl Cl4 1 0.50000000 0.18236573 0.55088035 1.0 Cl Cl5 1 0.00000000 0.31763427 0.44911965 1.0 Cl Cl6 1 0.00000000 0.68236573 0.44911965 1.0 Cl Cl7 1 0.50000000 0.81763427 0.55088035 1.0 " 58,58,2dm-150__PbSe.cif,0,0,PbSe,0,"['Pb', 'Se']","# generated using pymatgen data_PbSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04718700 _cell_length_b 6.25311000 _cell_length_c 22.22504400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbSe _chemical_formula_sum 'Pb2 Se2' _cell_volume 562.46042330 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.00000000 0.00000000 0.50161200 1.0 Pb Pb1 1 0.50000000 0.50000000 0.58784200 1.0 Se Se2 1 0.50000000 0.00000000 0.58952700 1.0 Se Se3 1 0.00000000 0.50000000 0.49992600 1.0 ",0,0,"# generated using pymatgen data_PbSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04718700 _cell_length_b 6.25311000 _cell_length_c 22.22504400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbSe _chemical_formula_sum 'Pb2 Se2' _cell_volume 562.46042330 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.00000000 0.00000000 0.50161200 1.0 Pb Pb1 1 0.50000000 0.50000000 0.58784200 1.0 Se Se2 1 0.50000000 0.00000000 0.58952700 1.0 Se Se3 1 0.00000000 0.50000000 0.49992600 1.0 " 59,59,2dm-4797__AuO2F.cif,0,0,AuO2F,0,"['Au', 'O', 'F']","# generated using pymatgen data_AuO2F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83615569 _cell_length_b 6.96619785 _cell_length_c 22.08215700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AuO2F _chemical_formula_sum 'Au2 O4 F2' _cell_volume 590.11074542 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.00000000 0.27541680 0.50000000 1.0 Au Au1 1 0.50000000 0.72458320 0.50000000 1.0 O O2 1 0.70708635 0.09261257 0.55080746 1.0 O O3 1 0.20708635 0.90738843 0.44919254 1.0 O O4 1 0.29291365 0.09261257 0.44919254 1.0 O O5 1 0.79291365 0.90738843 0.55080746 1.0 F F6 1 0.75000000 0.50000000 0.54864936 1.0 F F7 1 0.25000000 0.50000000 0.45135064 1.0 ",0,0,"# generated using pymatgen data_AuO2F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83615569 _cell_length_b 6.96619785 _cell_length_c 22.08215700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AuO2F _chemical_formula_sum 'Au2 O4 F2' _cell_volume 590.11074542 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.00000000 0.27541680 0.50000000 1.0 Au Au1 1 0.50000000 0.72458320 0.50000000 1.0 O O2 1 0.70708635 0.09261257 0.55080746 1.0 O O3 1 0.20708635 0.90738843 0.44919254 1.0 O O4 1 0.29291365 0.09261257 0.44919254 1.0 O O5 1 0.79291365 0.90738843 0.55080746 1.0 F F6 1 0.75000000 0.50000000 0.54864936 1.0 F F7 1 0.25000000 0.50000000 0.45135064 1.0 " 60,60,loop_03__loop_03__rank_05__eval_gen_loop_03_part004__sample_0412.cif,0,0,LuTeCl,0,"['Lu', 'Te', 'Cl']","# generated using pymatgen data_LuTeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02499741 _cell_length_b 5.96083836 _cell_length_c 25.64361000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTeCl _chemical_formula_sum 'Lu2 Te2 Cl2' _cell_volume 615.25069616 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.31112298 0.22612615 0.38601557 1.0 Lu Lu1 1 0.81112298 0.72613695 0.29515118 1.0 Te Te2 1 0.81112298 0.22592981 0.29799998 1.0 Te Te3 1 0.31112298 0.72591254 0.38317530 1.0 Cl Cl4 1 0.81112298 0.22693672 0.45015280 1.0 Cl Cl5 1 0.31112298 0.72677784 0.23101039 1.0 ",0,0,"# generated using pymatgen data_LuTeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02499741 _cell_length_b 5.96083836 _cell_length_c 25.64361000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTeCl _chemical_formula_sum 'Lu2 Te2 Cl2' _cell_volume 615.25069616 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.31112298 0.22612615 0.38601557 1.0 Lu Lu1 1 0.81112298 0.72613695 0.29515118 1.0 Te Te2 1 0.81112298 0.22592981 0.29799998 1.0 Te Te3 1 0.31112298 0.72591254 0.38317530 1.0 Cl Cl4 1 0.81112298 0.22693672 0.45015280 1.0 Cl Cl5 1 0.31112298 0.72677784 0.23101039 1.0 " 61,61,2dm-5775__Sb2O3.cif,0,0,Sb2O3,0,"['Sb', 'O']","# generated using pymatgen data_Sb2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36088580 _cell_length_b 15.62807267 _cell_length_c 24.81064900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb2O3 _chemical_formula_sum 'Sb8 O12' _cell_volume 1303.15868431 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.00000000 0.92831894 0.57290511 1.0 Sb Sb1 1 0.00000000 0.07168106 0.42709489 1.0 Sb Sb2 1 0.00000000 0.57168106 0.57290511 1.0 Sb Sb3 1 0.00000000 0.42831894 0.42709489 1.0 Sb Sb4 1 0.50000000 0.37457110 0.54844986 1.0 Sb Sb5 1 0.50000000 0.62542890 0.45155014 1.0 Sb Sb6 1 0.50000000 0.87457110 0.45155014 1.0 Sb Sb7 1 0.50000000 0.12542890 0.54844986 1.0 O O8 1 0.50000000 0.50000000 0.50000000 1.0 O O9 1 0.50000000 0.00000000 0.50000000 1.0 O O10 1 0.00000000 0.14243087 0.49886439 1.0 O O11 1 0.00000000 0.85756913 0.50113561 1.0 O O12 1 0.00000000 0.64243087 0.50113561 1.0 O O13 1 0.00000000 0.35756913 0.49886439 1.0 O O14 1 0.50000000 0.13783787 0.40804340 1.0 O O15 1 0.50000000 0.86216213 0.59195660 1.0 O O16 1 0.50000000 0.63783787 0.59195660 1.0 O O17 1 0.50000000 0.36216213 0.40804340 1.0 O O18 1 0.50000000 0.25000000 0.56285270 1.0 O O19 1 0.50000000 0.75000000 0.43714730 1.0 ",0,0,"# generated using pymatgen data_Sb2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36088580 _cell_length_b 15.62807267 _cell_length_c 24.81064900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb2O3 _chemical_formula_sum 'Sb8 O12' _cell_volume 1303.15868431 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.00000000 0.92831894 0.57290511 1.0 Sb Sb1 1 0.00000000 0.07168106 0.42709489 1.0 Sb Sb2 1 0.00000000 0.57168106 0.57290511 1.0 Sb Sb3 1 0.00000000 0.42831894 0.42709489 1.0 Sb Sb4 1 0.50000000 0.37457110 0.54844986 1.0 Sb Sb5 1 0.50000000 0.62542890 0.45155014 1.0 Sb Sb6 1 0.50000000 0.87457110 0.45155014 1.0 Sb Sb7 1 0.50000000 0.12542890 0.54844986 1.0 O O8 1 0.50000000 0.50000000 0.50000000 1.0 O O9 1 0.50000000 0.00000000 0.50000000 1.0 O O10 1 0.00000000 0.14243087 0.49886439 1.0 O O11 1 0.00000000 0.85756913 0.50113561 1.0 O O12 1 0.00000000 0.64243087 0.50113561 1.0 O O13 1 0.00000000 0.35756913 0.49886439 1.0 O O14 1 0.50000000 0.13783787 0.40804340 1.0 O O15 1 0.50000000 0.86216213 0.59195660 1.0 O O16 1 0.50000000 0.63783787 0.59195660 1.0 O O17 1 0.50000000 0.36216213 0.40804340 1.0 O O18 1 0.50000000 0.25000000 0.56285270 1.0 O O19 1 0.50000000 0.75000000 0.43714730 1.0 " 62,62,2dm-2959__AlF.cif,0,0,AlF,0,"['Al', 'F']","# generated using pymatgen data_AlF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70582612 _cell_length_b 3.70582612 _cell_length_c 19.74255854 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlF _chemical_formula_sum 'Al2 F2' _cell_volume 271.12746316 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.00000000 0.20215976 1.0 Al Al1 1 0.00000000 0.50000000 0.34439224 1.0 F F2 1 0.00000000 0.50000000 0.25305079 1.0 F F3 1 0.50000000 0.00000000 0.29350121 1.0 ",0,0,"# generated using pymatgen data_AlF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70582612 _cell_length_b 3.70582612 _cell_length_c 19.74255854 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlF _chemical_formula_sum 'Al2 F2' _cell_volume 271.12746316 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.00000000 0.20215976 1.0 Al Al1 1 0.00000000 0.50000000 0.34439224 1.0 F F2 1 0.00000000 0.50000000 0.25305079 1.0 F F3 1 0.50000000 0.00000000 0.29350121 1.0 " 63,63,2dm-2298__HfF4.cif,0,0,HfF4,0,"['Hf', 'F']","# generated using pymatgen data_HfF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13781100 _cell_length_b 4.13781100 _cell_length_c 23.89142300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfF4 _chemical_formula_sum 'Hf1 F4' _cell_volume 409.05651800 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.81977500 1.0 F F1 1 0.00000000 0.00000000 0.73941400 1.0 F F2 1 0.00000000 0.50000000 0.81977500 1.0 F F3 1 0.50000000 0.00000000 0.81977500 1.0 F F4 1 0.00000000 0.00000000 0.90013600 1.0 ",0,0,"# generated using pymatgen data_HfF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13781100 _cell_length_b 4.13781100 _cell_length_c 23.89142300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfF4 _chemical_formula_sum 'Hf1 F4' _cell_volume 409.05651800 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.81977500 1.0 F F1 1 0.00000000 0.00000000 0.73941400 1.0 F F2 1 0.00000000 0.50000000 0.81977500 1.0 F F3 1 0.50000000 0.00000000 0.81977500 1.0 F F4 1 0.00000000 0.00000000 0.90013600 1.0 " 64,64,2dm-3210__PbS.cif,0,0,PbS,0,"['Pb', 'S']","# generated using pymatgen data_PbS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10318907 _cell_length_b 6.89764706 _cell_length_c 23.75355400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbS _chemical_formula_sum 'Pb4 S4' _cell_volume 999.96866348 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.99426738 0.25000000 0.58180381 1.0 Pb Pb1 1 0.99426738 0.75000000 0.41819619 1.0 Pb Pb2 1 0.54054500 0.75000000 0.54170603 1.0 Pb Pb3 1 0.54054500 0.25000000 0.45829397 1.0 S S4 1 0.86567580 0.00000000 0.50000000 1.0 S S5 1 0.86567580 0.50000000 0.50000000 1.0 S S6 1 0.41941082 0.25000000 0.56474204 1.0 S S7 1 0.41941082 0.75000000 0.43525796 1.0 ",0,0,"# generated using pymatgen data_PbS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10318907 _cell_length_b 6.89764706 _cell_length_c 23.75355400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbS _chemical_formula_sum 'Pb4 S4' _cell_volume 999.96866348 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.99426738 0.25000000 0.58180381 1.0 Pb Pb1 1 0.99426738 0.75000000 0.41819619 1.0 Pb Pb2 1 0.54054500 0.75000000 0.54170603 1.0 Pb Pb3 1 0.54054500 0.25000000 0.45829397 1.0 S S4 1 0.86567580 0.00000000 0.50000000 1.0 S S5 1 0.86567580 0.50000000 0.50000000 1.0 S S6 1 0.41941082 0.25000000 0.56474204 1.0 S S7 1 0.41941082 0.75000000 0.43525796 1.0 " 65,65,2dm-4105__Pb_ClO2_2.cif,0,0,Pb(ClO2)2,0,"['Pb', 'Cl', 'O']","# generated using pymatgen data_Pb(ClO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02023924 _cell_length_b 6.02392639 _cell_length_c 24.51998900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb(ClO2)2 _chemical_formula_sum 'Pb2 Cl4 O8' _cell_volume 889.22912242 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.50000000 0.50000000 0.50000000 1.0 Pb Pb1 1 0.00000000 0.00000000 0.50000000 1.0 Cl Cl2 1 0.50000000 0.00000000 0.59181441 1.0 Cl Cl3 1 0.00000000 0.50000000 0.59181441 1.0 Cl Cl4 1 0.00000000 0.50000000 0.40818559 1.0 Cl Cl5 1 0.50000000 0.00000000 0.40818559 1.0 O O6 1 0.34662576 0.84582221 0.44465008 1.0 O O7 1 0.65337424 0.15417779 0.44465008 1.0 O O8 1 0.15337424 0.34582221 0.44465008 1.0 O O9 1 0.15337424 0.65417779 0.55534992 1.0 O O10 1 0.84662576 0.34582221 0.55534992 1.0 O O11 1 0.65337424 0.84582221 0.55534992 1.0 O O12 1 0.34662576 0.15417779 0.55534992 1.0 O O13 1 0.84662576 0.65417779 0.44465008 1.0 ",0,0,"# generated using pymatgen data_Pb(ClO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02023924 _cell_length_b 6.02392639 _cell_length_c 24.51998900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb(ClO2)2 _chemical_formula_sum 'Pb2 Cl4 O8' _cell_volume 889.22912242 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.50000000 0.50000000 0.50000000 1.0 Pb Pb1 1 0.00000000 0.00000000 0.50000000 1.0 Cl Cl2 1 0.50000000 0.00000000 0.59181441 1.0 Cl Cl3 1 0.00000000 0.50000000 0.59181441 1.0 Cl Cl4 1 0.00000000 0.50000000 0.40818559 1.0 Cl Cl5 1 0.50000000 0.00000000 0.40818559 1.0 O O6 1 0.34662576 0.84582221 0.44465008 1.0 O O7 1 0.65337424 0.15417779 0.44465008 1.0 O O8 1 0.15337424 0.34582221 0.44465008 1.0 O O9 1 0.15337424 0.65417779 0.55534992 1.0 O O10 1 0.84662576 0.34582221 0.55534992 1.0 O O11 1 0.65337424 0.84582221 0.55534992 1.0 O O12 1 0.34662576 0.15417779 0.55534992 1.0 O O13 1 0.84662576 0.65417779 0.44465008 1.0 " 66,66,2dm-1195__BCl.cif,0,0,BCl,0,"['B', 'Cl']","# generated using pymatgen data_BCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85569563 _cell_length_b 3.85569563 _cell_length_c 22.48503400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BCl _chemical_formula_sum 'B1 Cl1' _cell_volume 334.27125743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.33345460 1.0 Cl Cl1 1 0.00000000 0.00000000 0.25650940 1.0 ",0,0,"# generated using pymatgen data_BCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85569563 _cell_length_b 3.85569563 _cell_length_c 22.48503400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BCl _chemical_formula_sum 'B1 Cl1' _cell_volume 334.27125743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.33345460 1.0 Cl Cl1 1 0.00000000 0.00000000 0.25650940 1.0 " 67,67,2dm-5611__LiAgF4.cif,0,0,LiAgF4,0,"['Li', 'Ag', 'F']","# generated using pymatgen data_LiAgF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53254510 _cell_length_b 11.38985693 _cell_length_c 21.73067100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAgF4 _chemical_formula_sum 'Li2 Ag2 F8' _cell_volume 874.33753065 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.06826697 0.50000000 1.0 Li Li1 1 0.50000000 0.56826697 0.50000000 1.0 Ag Ag2 1 0.00000000 0.32596553 0.50000000 1.0 Ag Ag3 1 0.50000000 0.82596553 0.50000000 1.0 F F4 1 0.76999285 0.19895482 0.45285496 1.0 F F5 1 0.74135362 0.95047493 0.45176010 1.0 F F6 1 0.75864638 0.45047493 0.45176010 1.0 F F7 1 0.73000715 0.69895482 0.45285496 1.0 F F8 1 0.26999285 0.69895482 0.54714504 1.0 F F9 1 0.24135362 0.45047493 0.54823990 1.0 F F10 1 0.25864638 0.95047493 0.54823990 1.0 F F11 1 0.23000715 0.19895482 0.54714504 1.0 ",0,0,"# generated using pymatgen data_LiAgF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53254510 _cell_length_b 11.38985693 _cell_length_c 21.73067100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAgF4 _chemical_formula_sum 'Li2 Ag2 F8' _cell_volume 874.33753065 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.06826697 0.50000000 1.0 Li Li1 1 0.50000000 0.56826697 0.50000000 1.0 Ag Ag2 1 0.00000000 0.32596553 0.50000000 1.0 Ag Ag3 1 0.50000000 0.82596553 0.50000000 1.0 F F4 1 0.76999285 0.19895482 0.45285496 1.0 F F5 1 0.74135362 0.95047493 0.45176010 1.0 F F6 1 0.75864638 0.45047493 0.45176010 1.0 F F7 1 0.73000715 0.69895482 0.45285496 1.0 F F8 1 0.26999285 0.69895482 0.54714504 1.0 F F9 1 0.24135362 0.45047493 0.54823990 1.0 F F10 1 0.25864638 0.95047493 0.54823990 1.0 F F11 1 0.23000715 0.19895482 0.54714504 1.0 " 68,68,loop_05__loop05_bg0p2_rank09__part475__sample_0743.cif,0,0,GeAu2Se3,0,"['Ge', 'Au', 'Se']","# generated using pymatgen data_GeAu2Se3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55533444 _cell_length_b 11.62772489 _cell_length_c 23.28749084 _cell_angle_alpha 89.99038687 _cell_angle_beta 89.85873096 _cell_angle_gamma 90.03537386 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeAu2Se3 _chemical_formula_sum 'Ge2 Au4 Se6' _cell_volume 1233.49190315 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.15344025 0.00603976 0.65224047 1.0 Ge Ge1 1 0.65198428 0.50603022 0.70467926 1.0 Au Au2 1 0.02815905 0.34941239 0.66862505 1.0 Au Au3 1 0.02961358 0.66274001 0.66859981 1.0 Au Au4 1 0.53023018 0.16251242 0.68822113 1.0 Au Au5 1 0.52900669 0.84924777 0.68833633 1.0 Se Se6 1 0.69640103 0.33168801 0.75669534 1.0 Se Se7 1 0.34765826 0.50595213 0.62092188 1.0 Se Se8 1 0.84726068 0.00585861 0.73602896 1.0 Se Se9 1 0.69950158 0.68010260 0.75679185 1.0 Se Se10 1 0.19933360 0.83168288 0.60023451 1.0 Se Se11 1 0.20195508 0.18031502 0.60018181 1.0 ",0,0,"# generated using pymatgen data_GeAu2Se3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55533444 _cell_length_b 11.62772489 _cell_length_c 23.28749084 _cell_angle_alpha 89.99038687 _cell_angle_beta 89.85873096 _cell_angle_gamma 90.03537386 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeAu2Se3 _chemical_formula_sum 'Ge2 Au4 Se6' _cell_volume 1233.49190315 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.15344025 0.00603976 0.65224047 1.0 Ge Ge1 1 0.65198428 0.50603022 0.70467926 1.0 Au Au2 1 0.02815905 0.34941239 0.66862505 1.0 Au Au3 1 0.02961358 0.66274001 0.66859981 1.0 Au Au4 1 0.53023018 0.16251242 0.68822113 1.0 Au Au5 1 0.52900669 0.84924777 0.68833633 1.0 Se Se6 1 0.69640103 0.33168801 0.75669534 1.0 Se Se7 1 0.34765826 0.50595213 0.62092188 1.0 Se Se8 1 0.84726068 0.00585861 0.73602896 1.0 Se Se9 1 0.69950158 0.68010260 0.75679185 1.0 Se Se10 1 0.19933360 0.83168288 0.60023451 1.0 Se Se11 1 0.20195508 0.18031502 0.60018181 1.0 " 69,69,2dm-3449__AgN3.cif,0,0,AgN3,0,"['Ag', 'N']","# generated using pymatgen data_AgN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41362361 _cell_length_b 6.33049665 _cell_length_c 21.24884500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgN3 _chemical_formula_sum 'Ag2 N6' _cell_volume 728.21759729 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.50000000 0.75000000 0.50000000 1.0 Ag Ag1 1 0.50000000 0.25000000 0.50000000 1.0 N N2 1 0.80602770 0.50000000 0.52604243 1.0 N N3 1 0.80602770 0.00000000 0.47395757 1.0 N N4 1 0.00000000 0.50000000 0.50000000 1.0 N N5 1 0.00000000 0.00000000 0.50000000 1.0 N N6 1 0.19397230 0.50000000 0.47395757 1.0 N N7 1 0.19397230 0.00000000 0.52604243 1.0 ",0,0,"# generated using pymatgen data_AgN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41362361 _cell_length_b 6.33049665 _cell_length_c 21.24884500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgN3 _chemical_formula_sum 'Ag2 N6' _cell_volume 728.21759729 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.50000000 0.75000000 0.50000000 1.0 Ag Ag1 1 0.50000000 0.25000000 0.50000000 1.0 N N2 1 0.80602770 0.50000000 0.52604243 1.0 N N3 1 0.80602770 0.00000000 0.47395757 1.0 N N4 1 0.00000000 0.50000000 0.50000000 1.0 N N5 1 0.00000000 0.00000000 0.50000000 1.0 N N6 1 0.19397230 0.50000000 0.47395757 1.0 N N7 1 0.19397230 0.00000000 0.52604243 1.0 " 70,70,2dm-2942__AlBr.cif,0,0,AlBr,0,"['Al', 'Br']","# generated using pymatgen data_AlBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42175928 _cell_length_b 4.42175928 _cell_length_c 23.96746055 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlBr _chemical_formula_sum 'Al2 Br2' _cell_volume 468.61071326 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.00000000 0.20417672 1.0 Al Al1 1 0.00000000 0.50000000 0.34237528 1.0 Br Br2 1 0.00000000 0.50000000 0.22811674 1.0 Br Br3 1 0.50000000 0.00000000 0.31843526 1.0 ",0,0,"# generated using pymatgen data_AlBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42175928 _cell_length_b 4.42175928 _cell_length_c 23.96746055 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlBr _chemical_formula_sum 'Al2 Br2' _cell_volume 468.61071326 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.00000000 0.20417672 1.0 Al Al1 1 0.00000000 0.50000000 0.34237528 1.0 Br Br2 1 0.00000000 0.50000000 0.22811674 1.0 Br Br3 1 0.50000000 0.00000000 0.31843526 1.0 " 71,71,loop_08__loop08_rank25__eval_gen_loop_08_part007__sample_0685.cif,0,0,SmTeBr,0,"['Sm', 'Te', 'Br']","# generated using pymatgen data_SmTeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28971129 _cell_length_b 6.17571347 _cell_length_c 25.97291183 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.96506738 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmTeBr _chemical_formula_sum 'Sm2 Te2 Br2' _cell_volume 688.07497426 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.69657830 0.96889585 0.99577636 1.0 Sm Sm1 1 0.19698422 0.46895146 0.90173288 1.0 Te Te2 1 0.69672641 0.46873437 0.99012937 1.0 Te Te3 1 0.19705103 0.96885250 0.90738117 1.0 Br Br4 1 0.69699632 0.46820272 0.82841924 1.0 Br Br5 1 0.19650892 0.96968026 0.06915625 1.0 ",0,0,"# generated using pymatgen data_SmTeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28971129 _cell_length_b 6.17571347 _cell_length_c 25.97291183 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.96506738 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmTeBr _chemical_formula_sum 'Sm2 Te2 Br2' _cell_volume 688.07497426 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.69657830 0.96889585 0.99577636 1.0 Sm Sm1 1 0.19698422 0.46895146 0.90173288 1.0 Te Te2 1 0.69672641 0.46873437 0.99012937 1.0 Te Te3 1 0.19705103 0.96885250 0.90738117 1.0 Br Br4 1 0.69699632 0.46820272 0.82841924 1.0 Br Br5 1 0.19650892 0.96968026 0.06915625 1.0 " 72,72,2dm-3897__Ba2TiO4.cif,0,0,Ba2TiO4,0,"['Ba', 'Ti', 'O']","# generated using pymatgen data_Ba2TiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97451870 _cell_length_b 3.97471547 _cell_length_c 23.94823790 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2TiO4 _chemical_formula_sum 'Ba2 Ti1 O4' _cell_volume 378.32422714 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.99403955 0.50000000 0.58259304 1.0 Ba Ba1 1 0.99403955 0.50000000 0.41740696 1.0 Ti Ti2 1 0.49492106 0.00000000 0.50000000 1.0 O O3 1 0.99273829 0.00000000 0.50000000 1.0 O O4 1 0.49265770 0.00000000 0.58305775 1.0 O O5 1 0.49265770 0.00000000 0.41694225 1.0 O O6 1 0.49294715 0.50000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_Ba2TiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97451870 _cell_length_b 3.97471547 _cell_length_c 23.94823790 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2TiO4 _chemical_formula_sum 'Ba2 Ti1 O4' _cell_volume 378.32422714 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.99403955 0.50000000 0.58259304 1.0 Ba Ba1 1 0.99403955 0.50000000 0.41740696 1.0 Ti Ti2 1 0.49492106 0.00000000 0.50000000 1.0 O O3 1 0.99273829 0.00000000 0.50000000 1.0 O O4 1 0.49265770 0.00000000 0.58305775 1.0 O O5 1 0.49265770 0.00000000 0.41694225 1.0 O O6 1 0.49294715 0.50000000 0.50000000 1.0 " 73,73,2dm-1719__MgBr2.cif,0,0,MgBr2,0,"['Mg', 'Br']","# generated using pymatgen data_MgBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02507883 _cell_length_b 4.02507883 _cell_length_c 22.65619100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBr2 _chemical_formula_sum 'Mg1 Br2' _cell_volume 367.05883166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0 Br Br1 1 0.00000000 0.50000000 0.93330633 1.0 Br Br2 1 0.50000000 0.00000000 0.06669367 1.0 ",0,0,"# generated using pymatgen data_MgBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02507883 _cell_length_b 4.02507883 _cell_length_c 22.65619100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBr2 _chemical_formula_sum 'Mg1 Br2' _cell_volume 367.05883166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0 Br Br1 1 0.00000000 0.50000000 0.93330633 1.0 Br Br2 1 0.50000000 0.00000000 0.06669367 1.0 " 74,74,2dm-6230__LiCl.cif,0,0,LiCl,0,"['Li', 'Cl']","# generated using pymatgen data_LiCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43269921 _cell_length_b 3.43269921 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCl _chemical_formula_sum 'Li1 Cl1' _cell_volume 235.66847733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1.0 Cl Cl1 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_LiCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43269921 _cell_length_b 3.43269921 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCl _chemical_formula_sum 'Li1 Cl1' _cell_volume 235.66847733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1.0 Cl Cl1 1 0.00000000 0.00000000 0.50000000 1.0 " 75,75,2dm-4125__KB_CO2_4.cif,0,0,KB(CO2)4,0,"['K', 'B', 'C', 'O']","# generated using pymatgen data_KB(CO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.20120899 _cell_length_b 11.03891791 _cell_length_c 22.83867176 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KB(CO2)4 _chemical_formula_sum 'K2 B2 C8 O16' _cell_volume 2067.64142998 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.41995141 0.50000000 1.0 K K1 1 0.75000000 0.58004859 0.50000000 1.0 B B2 1 0.75000000 0.06901850 0.50000000 1.0 B B3 1 0.25000000 0.93098150 0.50000000 1.0 C C4 1 0.65621113 0.26634624 0.50000000 1.0 C C5 1 0.25000000 0.12529225 0.53386431 1.0 C C6 1 0.75000000 0.87470775 0.46613569 1.0 C C7 1 0.25000000 0.12529225 0.46613569 1.0 C C8 1 0.15621113 0.73365376 0.50000000 1.0 C C9 1 0.75000000 0.87470775 0.53386431 1.0 C C10 1 0.84378887 0.26634624 0.50000000 1.0 C C11 1 0.34378887 0.73365376 0.50000000 1.0 O O12 1 0.60588826 0.15290771 0.50000000 1.0 O O13 1 0.57294095 0.35816079 0.50000000 1.0 O O14 1 0.42705905 0.64183921 0.50000000 1.0 O O15 1 0.39411174 0.84709229 0.50000000 1.0 O O16 1 0.25000000 0.21447821 0.56492094 1.0 O O17 1 0.75000000 0.99003291 0.55143235 1.0 O O18 1 0.10588826 0.84709229 0.50000000 1.0 O O19 1 0.75000000 0.78552179 0.56492094 1.0 O O20 1 0.07294095 0.64183921 0.50000000 1.0 O O21 1 0.25000000 0.00996709 0.44856765 1.0 O O22 1 0.75000000 0.78552179 0.43507906 1.0 O O23 1 0.25000000 0.21447821 0.43507906 1.0 O O24 1 0.25000000 0.00996709 0.55143235 1.0 O O25 1 0.75000000 0.99003291 0.44856765 1.0 O O26 1 0.92705905 0.35816079 0.50000000 1.0 O O27 1 0.89411174 0.15290771 0.50000000 1.0 ",0,0,"# generated using pymatgen data_KB(CO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.20120899 _cell_length_b 11.03891791 _cell_length_c 22.83867176 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KB(CO2)4 _chemical_formula_sum 'K2 B2 C8 O16' _cell_volume 2067.64142998 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.41995141 0.50000000 1.0 K K1 1 0.75000000 0.58004859 0.50000000 1.0 B B2 1 0.75000000 0.06901850 0.50000000 1.0 B B3 1 0.25000000 0.93098150 0.50000000 1.0 C C4 1 0.65621113 0.26634624 0.50000000 1.0 C C5 1 0.25000000 0.12529225 0.53386431 1.0 C C6 1 0.75000000 0.87470775 0.46613569 1.0 C C7 1 0.25000000 0.12529225 0.46613569 1.0 C C8 1 0.15621113 0.73365376 0.50000000 1.0 C C9 1 0.75000000 0.87470775 0.53386431 1.0 C C10 1 0.84378887 0.26634624 0.50000000 1.0 C C11 1 0.34378887 0.73365376 0.50000000 1.0 O O12 1 0.60588826 0.15290771 0.50000000 1.0 O O13 1 0.57294095 0.35816079 0.50000000 1.0 O O14 1 0.42705905 0.64183921 0.50000000 1.0 O O15 1 0.39411174 0.84709229 0.50000000 1.0 O O16 1 0.25000000 0.21447821 0.56492094 1.0 O O17 1 0.75000000 0.99003291 0.55143235 1.0 O O18 1 0.10588826 0.84709229 0.50000000 1.0 O O19 1 0.75000000 0.78552179 0.56492094 1.0 O O20 1 0.07294095 0.64183921 0.50000000 1.0 O O21 1 0.25000000 0.00996709 0.44856765 1.0 O O22 1 0.75000000 0.78552179 0.43507906 1.0 O O23 1 0.25000000 0.21447821 0.43507906 1.0 O O24 1 0.25000000 0.00996709 0.55143235 1.0 O O25 1 0.75000000 0.99003291 0.44856765 1.0 O O26 1 0.92705905 0.35816079 0.50000000 1.0 O O27 1 0.89411174 0.15290771 0.50000000 1.0 " 76,76,2dm-962__AlP.cif,0,0,AlP,0,"['Al', 'P']","# generated using pymatgen data_AlP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96009277 _cell_length_b 3.96009277 _cell_length_c 23.94231900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlP _chemical_formula_sum 'Al2 P2' _cell_volume 375.47146118 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1.0 Al Al1 1 0.50000000 0.50000000 0.00000000 1.0 P P2 1 0.50000000 0.00000000 0.94119452 1.0 P P3 1 0.00000000 0.50000000 0.05880548 1.0 ",0,0,"# generated using pymatgen data_AlP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96009277 _cell_length_b 3.96009277 _cell_length_c 23.94231900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlP _chemical_formula_sum 'Al2 P2' _cell_volume 375.47146118 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1.0 Al Al1 1 0.50000000 0.50000000 0.00000000 1.0 P P2 1 0.50000000 0.00000000 0.94119452 1.0 P P3 1 0.00000000 0.50000000 0.05880548 1.0 " 77,77,2dm-6175__Be3C.cif,0,0,Be3C,0,"['Be', 'C']","# generated using pymatgen data_Be3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84654202 _cell_length_b 2.84697393 _cell_length_c 22.35347600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3C _chemical_formula_sum 'Be3 C1' _cell_volume 181.15326071 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.50000000 0.47072288 1.0 Be Be1 1 0.00000000 0.00000000 0.53924768 1.0 Be Be2 1 0.50000000 0.00000000 0.47063473 1.0 C C3 1 0.50000000 0.50000000 0.51939470 1.0 ",0,0,"# generated using pymatgen data_Be3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84654202 _cell_length_b 2.84697393 _cell_length_c 22.35347600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3C _chemical_formula_sum 'Be3 C1' _cell_volume 181.15326071 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.50000000 0.47072288 1.0 Be Be1 1 0.00000000 0.00000000 0.53924768 1.0 Be Be2 1 0.50000000 0.00000000 0.47063473 1.0 C C3 1 0.50000000 0.50000000 0.51939470 1.0 " 78,78,2dm-1004__BN.cif,0,0,BN,0,"['B', 'N']","# generated using pymatgen data_BN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77978109 _cell_length_b 2.77978109 _cell_length_c 23.94231900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BN _chemical_formula_sum 'B2 N2' _cell_volume 185.00667816 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.00000000 1.0 B B1 1 0.50000000 0.50000000 0.00000000 1.0 N N2 1 0.50000000 0.00000000 0.96927401 1.0 N N3 1 0.00000000 0.50000000 0.03072599 1.0 ",0,0,"# generated using pymatgen data_BN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77978109 _cell_length_b 2.77978109 _cell_length_c 23.94231900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BN _chemical_formula_sum 'B2 N2' _cell_volume 185.00667816 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.00000000 1.0 B B1 1 0.50000000 0.50000000 0.00000000 1.0 N N2 1 0.50000000 0.00000000 0.96927401 1.0 N N3 1 0.00000000 0.50000000 0.03072599 1.0 " 79,79,loop_05__loop05_bg0p2_rank11__part022__sample_0943.cif,0,0,SmIN,0,"['Sm', 'I', 'N']","# generated using pymatgen data_SmIN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07221873 _cell_length_b 4.13120906 _cell_length_c 26.56518173 _cell_angle_alpha 89.97610161 _cell_angle_beta 89.95710450 _cell_angle_gamma 89.95187308 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmIN _chemical_formula_sum 'Sm2 I2 N2' _cell_volume 446.91069592 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.52180412 0.60650512 0.87385022 1.0 Sm Sm1 1 0.02254637 0.10610237 0.78974721 1.0 I I2 1 0.52487217 0.09619753 0.69613854 1.0 I I3 1 0.01871232 0.61999285 0.96762306 1.0 N N4 1 0.02202042 0.60609814 0.82842045 1.0 N N5 1 0.52226510 0.10642600 0.83519380 1.0 ",0,0,"# generated using pymatgen data_SmIN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07221873 _cell_length_b 4.13120906 _cell_length_c 26.56518173 _cell_angle_alpha 89.97610161 _cell_angle_beta 89.95710450 _cell_angle_gamma 89.95187308 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmIN _chemical_formula_sum 'Sm2 I2 N2' _cell_volume 446.91069592 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.52180412 0.60650512 0.87385022 1.0 Sm Sm1 1 0.02254637 0.10610237 0.78974721 1.0 I I2 1 0.52487217 0.09619753 0.69613854 1.0 I I3 1 0.01871232 0.61999285 0.96762306 1.0 N N4 1 0.02202042 0.60609814 0.82842045 1.0 N N5 1 0.52226510 0.10642600 0.83519380 1.0 " 80,80,loop_01__loop_01__rank_10__eval_gen_loop_01_part050__sample_0597.cif,0,0,SmTeCl,0,"['Sm', 'Te', 'Cl']","# generated using pymatgen data_SmTeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23844990 _cell_length_b 6.17707871 _cell_length_c 25.76993561 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmTeCl _chemical_formula_sum 'Sm2 Te2 Cl2' _cell_volume 674.68883396 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.53648151 0.13592348 0.69335986 1.0 Sm Sm1 1 0.03648151 0.63556737 0.78917855 1.0 Te Te2 1 0.03648151 0.13572508 0.78376978 1.0 Te Te3 1 0.53648151 0.63631714 0.69875623 1.0 Cl Cl4 1 0.53648151 0.63519006 0.85499224 1.0 Cl Cl5 1 0.03648151 0.13539300 0.62758745 1.0 ",0,0,"# generated using pymatgen data_SmTeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23844990 _cell_length_b 6.17707871 _cell_length_c 25.76993561 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmTeCl _chemical_formula_sum 'Sm2 Te2 Cl2' _cell_volume 674.68883396 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.53648151 0.13592348 0.69335986 1.0 Sm Sm1 1 0.03648151 0.63556737 0.78917855 1.0 Te Te2 1 0.03648151 0.13572508 0.78376978 1.0 Te Te3 1 0.53648151 0.63631714 0.69875623 1.0 Cl Cl4 1 0.53648151 0.63519006 0.85499224 1.0 Cl Cl5 1 0.03648151 0.13539300 0.62758745 1.0 " 81,81,2dm-373__SiS.cif,0,0,SiS,0,"['Si', 'S']","# generated using pymatgen data_SiS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30336579 _cell_length_b 5.50051585 _cell_length_c 21.99313200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiS _chemical_formula_sum 'Si2 S2' _cell_volume 399.61995645 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.50000000 0.50000000 0.47187232 1.0 Si Si1 1 0.00000000 0.00000000 0.54863568 1.0 S S2 1 0.00000000 0.50000000 0.54435757 1.0 S S3 1 0.50000000 0.00000000 0.47615043 1.0 ",0,0,"# generated using pymatgen data_SiS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30336579 _cell_length_b 5.50051585 _cell_length_c 21.99313200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiS _chemical_formula_sum 'Si2 S2' _cell_volume 399.61995645 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.50000000 0.50000000 0.47187232 1.0 Si Si1 1 0.00000000 0.00000000 0.54863568 1.0 S S2 1 0.00000000 0.50000000 0.54435757 1.0 S S3 1 0.50000000 0.00000000 0.47615043 1.0 " 82,82,2dm-5947__Cl2.cif,0,0,Cl2,0,['Cl'],"# generated using pymatgen data_Cl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05599846 _cell_length_b 8.09905766 _cell_length_c 19.86158200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cl2 _chemical_formula_sum Cl4 _cell_volume 652.44830910 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.87099032 0.89248808 0.50000000 1.0 Cl Cl1 1 0.62900968 0.39248808 0.50000000 1.0 Cl Cl2 1 0.37099032 0.60751192 0.50000000 1.0 Cl Cl3 1 0.12900968 0.10751192 0.50000000 1.0 ",0,0,"# generated using pymatgen data_Cl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05599846 _cell_length_b 8.09905766 _cell_length_c 19.86158200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cl2 _chemical_formula_sum Cl4 _cell_volume 652.44830910 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.87099032 0.89248808 0.50000000 1.0 Cl Cl1 1 0.62900968 0.39248808 0.50000000 1.0 Cl Cl2 1 0.37099032 0.60751192 0.50000000 1.0 Cl Cl3 1 0.12900968 0.10751192 0.50000000 1.0 " 83,83,2dm-674__MgO2.cif,0,0,MgO2,0,"['Mg', 'O']","# generated using pymatgen data_MgO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85289997 _cell_length_b 2.85289997 _cell_length_c 21.51940100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgO2 _chemical_formula_sum 'Mg1 O2' _cell_volume 175.14722762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50000000 0.50000000 0.00000000 1.0 O O1 1 0.00000000 0.00000000 0.96353487 1.0 O O2 1 0.00000000 0.00000000 0.03646513 1.0 ",0,0,"# generated using pymatgen data_MgO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85289997 _cell_length_b 2.85289997 _cell_length_c 21.51940100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgO2 _chemical_formula_sum 'Mg1 O2' _cell_volume 175.14722762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50000000 0.50000000 0.00000000 1.0 O O1 1 0.00000000 0.00000000 0.96353487 1.0 O O2 1 0.00000000 0.00000000 0.03646513 1.0 " 84,84,2dm-814__AlI.cif,0,0,AlI,0,"['Al', 'I']","# generated using pymatgen data_AlI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66229252 _cell_length_b 6.66979514 _cell_length_c 23.14001600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlI _chemical_formula_sum 'Al4 I4' _cell_volume 1028.25267289 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.75000000 0.70899277 0.34348928 1.0 Al Al1 1 0.75000000 0.20895672 0.20229759 1.0 Al Al2 1 0.25000000 0.70899277 0.20241872 1.0 Al Al3 1 0.25000000 0.20895672 0.34361041 1.0 I I4 1 0.75000000 0.70904693 0.21353700 1.0 I I5 1 0.25000000 0.20900458 0.21364163 1.0 I I6 1 0.75000000 0.20900458 0.33226637 1.0 I I7 1 0.25000000 0.70904693 0.33237000 1.0 ",0,0,"# generated using pymatgen data_AlI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66229252 _cell_length_b 6.66979514 _cell_length_c 23.14001600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlI _chemical_formula_sum 'Al4 I4' _cell_volume 1028.25267289 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.75000000 0.70899277 0.34348928 1.0 Al Al1 1 0.75000000 0.20895672 0.20229759 1.0 Al Al2 1 0.25000000 0.70899277 0.20241872 1.0 Al Al3 1 0.25000000 0.20895672 0.34361041 1.0 I I4 1 0.75000000 0.70904693 0.21353700 1.0 I I5 1 0.25000000 0.20900458 0.21364163 1.0 I I6 1 0.75000000 0.20900458 0.33226637 1.0 I I7 1 0.25000000 0.70904693 0.33237000 1.0 " 85,85,2dm-3556__AlClO.cif,0,0,AlClO,0,"['Al', 'Cl', 'O']","# generated using pymatgen data_AlClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16673580 _cell_length_b 3.64356604 _cell_length_c 25.03473100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlClO _chemical_formula_sum 'Al2 Cl2 O2' _cell_volume 288.85600907 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.00000000 0.53339824 1.0 Al Al1 1 0.00000000 0.50000000 0.46660176 1.0 Cl Cl2 1 0.00000000 0.00000000 0.60049177 1.0 Cl Cl3 1 0.50000000 0.50000000 0.39950823 1.0 O O4 1 0.50000000 0.50000000 0.51548370 1.0 O O5 1 0.00000000 0.00000000 0.48451630 1.0 ",0,0,"# generated using pymatgen data_AlClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16673580 _cell_length_b 3.64356604 _cell_length_c 25.03473100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlClO _chemical_formula_sum 'Al2 Cl2 O2' _cell_volume 288.85600907 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.00000000 0.53339824 1.0 Al Al1 1 0.00000000 0.50000000 0.46660176 1.0 Cl Cl2 1 0.00000000 0.00000000 0.60049177 1.0 Cl Cl3 1 0.50000000 0.50000000 0.39950823 1.0 O O4 1 0.50000000 0.50000000 0.51548370 1.0 O O5 1 0.00000000 0.00000000 0.48451630 1.0 " 86,86,2dm-3338__SnS.cif,0,0,SnS,0,"['Sn', 'S']","# generated using pymatgen data_SnS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75776107 _cell_length_b 5.78430640 _cell_length_c 22.22502000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnS _chemical_formula_sum 'Sn2 S2' _cell_volume 483.08395499 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.50000000 0.44929451 1.0 Sn Sn1 1 0.50000000 0.00000000 0.55070549 1.0 S S2 1 0.50000000 0.50000000 0.53037309 1.0 S S3 1 0.00000000 0.00000000 0.46962691 1.0 ",0,0,"# generated using pymatgen data_SnS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75776107 _cell_length_b 5.78430640 _cell_length_c 22.22502000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnS _chemical_formula_sum 'Sn2 S2' _cell_volume 483.08395499 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.50000000 0.44929451 1.0 Sn Sn1 1 0.50000000 0.00000000 0.55070549 1.0 S S2 1 0.50000000 0.50000000 0.53037309 1.0 S S3 1 0.00000000 0.00000000 0.46962691 1.0 " 87,87,2dm-4079__Mg_BH4_2.cif,0,0,Mg(BH4)2,0,"['Mg', 'B', 'H']","# generated using pymatgen data_Mg(BH4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29526639 _cell_length_b 8.32391521 _cell_length_c 26.19628600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(BH4)2 _chemical_formula_sum 'Mg2 B4 H16' _cell_volume 936.60716250 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.50087886 0.45365560 1.0 Mg Mg1 1 0.00000000 0.00087886 0.54634440 1.0 B B2 1 0.00000000 0.24473348 0.49576128 1.0 B B3 1 0.00000000 0.74473348 0.50423872 1.0 B B4 1 0.50000000 0.97868138 0.59278522 1.0 B B5 1 0.50000000 0.47868138 0.40721478 1.0 H H6 1 0.27800056 0.56696526 0.39735903 1.0 H H7 1 0.50000000 0.35880368 0.38175546 1.0 H H8 1 0.50000000 0.85880368 0.61824454 1.0 H H9 1 0.00000000 0.37313935 0.51933601 1.0 H H10 1 0.00000000 0.25609139 0.44914967 1.0 H H11 1 0.27800056 0.06696526 0.60264097 1.0 H H12 1 0.75981358 0.67571445 0.49264830 1.0 H H13 1 0.24018642 0.17571445 0.50735170 1.0 H H14 1 0.00000000 0.75609139 0.55085033 1.0 H H15 1 0.50000000 0.44334245 0.45324698 1.0 H H16 1 0.72199944 0.06696526 0.60264097 1.0 H H17 1 0.00000000 0.87313935 0.48066399 1.0 H H18 1 0.72199944 0.56696526 0.39735903 1.0 H H19 1 0.24018642 0.67571445 0.49264830 1.0 H H20 1 0.75981358 0.17571445 0.50735170 1.0 H H21 1 0.50000000 0.94334245 0.54675302 1.0 ",0,0,"# generated using pymatgen data_Mg(BH4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29526639 _cell_length_b 8.32391521 _cell_length_c 26.19628600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(BH4)2 _chemical_formula_sum 'Mg2 B4 H16' _cell_volume 936.60716250 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.50087886 0.45365560 1.0 Mg Mg1 1 0.00000000 0.00087886 0.54634440 1.0 B B2 1 0.00000000 0.24473348 0.49576128 1.0 B B3 1 0.00000000 0.74473348 0.50423872 1.0 B B4 1 0.50000000 0.97868138 0.59278522 1.0 B B5 1 0.50000000 0.47868138 0.40721478 1.0 H H6 1 0.27800056 0.56696526 0.39735903 1.0 H H7 1 0.50000000 0.35880368 0.38175546 1.0 H H8 1 0.50000000 0.85880368 0.61824454 1.0 H H9 1 0.00000000 0.37313935 0.51933601 1.0 H H10 1 0.00000000 0.25609139 0.44914967 1.0 H H11 1 0.27800056 0.06696526 0.60264097 1.0 H H12 1 0.75981358 0.67571445 0.49264830 1.0 H H13 1 0.24018642 0.17571445 0.50735170 1.0 H H14 1 0.00000000 0.75609139 0.55085033 1.0 H H15 1 0.50000000 0.44334245 0.45324698 1.0 H H16 1 0.72199944 0.06696526 0.60264097 1.0 H H17 1 0.00000000 0.87313935 0.48066399 1.0 H H18 1 0.72199944 0.56696526 0.39735903 1.0 H H19 1 0.24018642 0.67571445 0.49264830 1.0 H H20 1 0.75981358 0.17571445 0.50735170 1.0 H H21 1 0.50000000 0.94334245 0.54675302 1.0 " 88,88,2dm-3667__InBrO.cif,0,0,InBrO,0,"['In', 'Br', 'O']","# generated using pymatgen data_InBrO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66368105 _cell_length_b 4.09955061 _cell_length_c 25.97865100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InBrO _chemical_formula_sum 'In2 Br2 O2' _cell_volume 390.18494282 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.50000000 0.50000000 0.46108699 1.0 In In1 1 0.00000000 0.00000000 0.53891301 1.0 Br Br2 1 0.00000000 0.50000000 0.38519541 1.0 Br Br3 1 0.50000000 0.00000000 0.61480459 1.0 O O4 1 0.00000000 0.50000000 0.51263018 1.0 O O5 1 0.50000000 0.00000000 0.48736982 1.0 ",0,0,"# generated using pymatgen data_InBrO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66368105 _cell_length_b 4.09955061 _cell_length_c 25.97865100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InBrO _chemical_formula_sum 'In2 Br2 O2' _cell_volume 390.18494282 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.50000000 0.50000000 0.46108699 1.0 In In1 1 0.00000000 0.00000000 0.53891301 1.0 Br Br2 1 0.00000000 0.50000000 0.38519541 1.0 Br Br3 1 0.50000000 0.00000000 0.61480459 1.0 O O4 1 0.00000000 0.50000000 0.51263018 1.0 O O5 1 0.50000000 0.00000000 0.48736982 1.0 " 89,89,2dm-279__SiS.cif,0,0,SiS,0,"['Si', 'S']","# generated using pymatgen data_SiS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38016977 _cell_length_b 4.68619501 _cell_length_c 22.78533200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiS _chemical_formula_sum 'Si2 S2' _cell_volume 360.92272827 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.85831581 0.43297577 1.0 Si Si1 1 0.50000000 0.35831581 0.54504123 1.0 S S2 1 0.50000000 0.52868719 0.44765730 1.0 S S3 1 0.00000000 0.02868719 0.53035970 1.0 ",0,0,"# generated using pymatgen data_SiS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38016977 _cell_length_b 4.68619501 _cell_length_c 22.78533200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiS _chemical_formula_sum 'Si2 S2' _cell_volume 360.92272827 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.85831581 0.43297577 1.0 Si Si1 1 0.50000000 0.35831581 0.54504123 1.0 S S2 1 0.50000000 0.52868719 0.44765730 1.0 S S3 1 0.00000000 0.02868719 0.53035970 1.0 " 90,90,2dm-6114__KI.cif,0,0,KI,0,"['K', 'I']","# generated using pymatgen data_KI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85191966 _cell_length_b 4.85191966 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KI _chemical_formula_sum 'K1 I1' _cell_volume 470.82248774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1.0 I I1 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_KI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85191966 _cell_length_b 4.85191966 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KI _chemical_formula_sum 'K1 I1' _cell_volume 470.82248774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1.0 I I1 1 0.00000000 0.00000000 0.50000000 1.0 " 91,91,2dm-6295__P2C.cif,0,0,P2C,0,"['P', 'C']","# generated using pymatgen data_P2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08734774 _cell_length_b 4.08734774 _cell_length_c 21.52695700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2C _chemical_formula_sum 'P4 C2' _cell_volume 359.63820301 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.70006347 0.79993653 0.44562265 1.0 P P1 1 0.20006347 0.70006347 0.55437735 1.0 P P2 1 0.29993653 0.20006347 0.44562265 1.0 P P3 1 0.79993653 0.29993653 0.55437735 1.0 C C4 1 0.00000000 0.00000000 0.50000000 1.0 C C5 1 0.50000000 0.50000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_P2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08734774 _cell_length_b 4.08734774 _cell_length_c 21.52695700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2C _chemical_formula_sum 'P4 C2' _cell_volume 359.63820301 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.70006347 0.79993653 0.44562265 1.0 P P1 1 0.20006347 0.70006347 0.55437735 1.0 P P2 1 0.29993653 0.20006347 0.44562265 1.0 P P3 1 0.79993653 0.29993653 0.55437735 1.0 C C4 1 0.00000000 0.00000000 0.50000000 1.0 C C5 1 0.50000000 0.50000000 0.50000000 1.0 " 92,92,2dm-2582__GaN.cif,0,0,GaN,0,"['Ga', 'N']","# generated using pymatgen data_GaN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32821000 _cell_length_b 6.32821000 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaN _chemical_formula_sum 'Ga4 N4' _cell_volume 800.92483608 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.34999700 0.15000300 0.60671600 1.0 Ga Ga1 1 0.15000300 0.65000300 0.60671600 1.0 Ga Ga2 1 0.84999700 0.34999700 0.60671600 1.0 Ga Ga3 1 0.65000300 0.84999700 0.60671600 1.0 N N4 1 0.14880700 0.35119300 0.60671600 1.0 N N5 1 0.85119300 0.64880700 0.60671600 1.0 N N6 1 0.64880700 0.14880700 0.60671600 1.0 N N7 1 0.35119300 0.85119300 0.60671600 1.0 ",0,0,"# generated using pymatgen data_GaN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32821000 _cell_length_b 6.32821000 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaN _chemical_formula_sum 'Ga4 N4' _cell_volume 800.92483608 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.34999700 0.15000300 0.60671600 1.0 Ga Ga1 1 0.15000300 0.65000300 0.60671600 1.0 Ga Ga2 1 0.84999700 0.34999700 0.60671600 1.0 Ga Ga3 1 0.65000300 0.84999700 0.60671600 1.0 N N4 1 0.14880700 0.35119300 0.60671600 1.0 N N5 1 0.85119300 0.64880700 0.60671600 1.0 N N6 1 0.64880700 0.14880700 0.60671600 1.0 N N7 1 0.35119300 0.85119300 0.60671600 1.0 " 93,93,2dm-4401__NaB_CO2_4.cif,0,0,NaB(CO2)4,0,"['Na', 'B', 'C', 'O']","# generated using pymatgen data_NaB(CO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.88833997 _cell_length_b 10.36931001 _cell_length_c 22.92525500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaB(CO2)4 _chemical_formula_sum 'Na2 B2 C8 O16' _cell_volume 1875.20889005 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.25000000 0.57851828 0.50000000 1.0 Na Na1 1 0.75000000 0.42148172 0.50000000 1.0 B B2 1 0.75000000 0.93346877 0.50000000 1.0 B B3 1 0.25000000 0.06653123 0.50000000 1.0 C C4 1 0.84704214 0.72343112 0.50000000 1.0 C C5 1 0.65295786 0.72343112 0.50000000 1.0 C C6 1 0.15295786 0.27656888 0.50000000 1.0 C C7 1 0.75000000 0.13988272 0.46633083 1.0 C C8 1 0.34704214 0.27656888 0.50000000 1.0 C C9 1 0.75000000 0.13988272 0.53366917 1.0 C C10 1 0.25000000 0.86011728 0.53366917 1.0 C C11 1 0.25000000 0.86011728 0.46633083 1.0 O O12 1 0.56730056 0.62526709 0.50000000 1.0 O O13 1 0.25000000 0.98253578 0.44866050 1.0 O O14 1 0.39959676 0.15589946 0.50000000 1.0 O O15 1 0.93269944 0.62526709 0.50000000 1.0 O O16 1 0.06730056 0.37473291 0.50000000 1.0 O O17 1 0.75000000 0.01746422 0.55133950 1.0 O O18 1 0.60040324 0.84410054 0.50000000 1.0 O O19 1 0.75000000 0.23582328 0.56407345 1.0 O O20 1 0.43269944 0.37473291 0.50000000 1.0 O O21 1 0.25000000 0.76417672 0.43592655 1.0 O O22 1 0.75000000 0.01746422 0.44866050 1.0 O O23 1 0.10040324 0.15589946 0.50000000 1.0 O O24 1 0.75000000 0.23582328 0.43592655 1.0 O O25 1 0.25000000 0.98253578 0.55133950 1.0 O O26 1 0.25000000 0.76417672 0.56407345 1.0 O O27 1 0.89959676 0.84410054 0.50000000 1.0 ",0,0,"# generated using pymatgen data_NaB(CO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.88833997 _cell_length_b 10.36931001 _cell_length_c 22.92525500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaB(CO2)4 _chemical_formula_sum 'Na2 B2 C8 O16' _cell_volume 1875.20889005 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.25000000 0.57851828 0.50000000 1.0 Na Na1 1 0.75000000 0.42148172 0.50000000 1.0 B B2 1 0.75000000 0.93346877 0.50000000 1.0 B B3 1 0.25000000 0.06653123 0.50000000 1.0 C C4 1 0.84704214 0.72343112 0.50000000 1.0 C C5 1 0.65295786 0.72343112 0.50000000 1.0 C C6 1 0.15295786 0.27656888 0.50000000 1.0 C C7 1 0.75000000 0.13988272 0.46633083 1.0 C C8 1 0.34704214 0.27656888 0.50000000 1.0 C C9 1 0.75000000 0.13988272 0.53366917 1.0 C C10 1 0.25000000 0.86011728 0.53366917 1.0 C C11 1 0.25000000 0.86011728 0.46633083 1.0 O O12 1 0.56730056 0.62526709 0.50000000 1.0 O O13 1 0.25000000 0.98253578 0.44866050 1.0 O O14 1 0.39959676 0.15589946 0.50000000 1.0 O O15 1 0.93269944 0.62526709 0.50000000 1.0 O O16 1 0.06730056 0.37473291 0.50000000 1.0 O O17 1 0.75000000 0.01746422 0.55133950 1.0 O O18 1 0.60040324 0.84410054 0.50000000 1.0 O O19 1 0.75000000 0.23582328 0.56407345 1.0 O O20 1 0.43269944 0.37473291 0.50000000 1.0 O O21 1 0.25000000 0.76417672 0.43592655 1.0 O O22 1 0.75000000 0.01746422 0.44866050 1.0 O O23 1 0.10040324 0.15589946 0.50000000 1.0 O O24 1 0.75000000 0.23582328 0.43592655 1.0 O O25 1 0.25000000 0.98253578 0.55133950 1.0 O O26 1 0.25000000 0.76417672 0.56407345 1.0 O O27 1 0.89959676 0.84410054 0.50000000 1.0 " 94,94,2dm-3596__ErSCl.cif,0,0,ErSCl,0,"['Er', 'S', 'Cl']","# generated using pymatgen data_ErSCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92862857 _cell_length_b 5.29713075 _cell_length_c 25.85323547 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErSCl _chemical_formula_sum 'Er2 S2 Cl2' _cell_volume 538.01770203 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.50000000 0.54460405 1.0 Er Er1 1 0.50000000 0.00000000 0.45539595 1.0 S S2 1 0.50000000 0.50000000 0.47163027 1.0 S S3 1 0.00000000 0.00000000 0.52836973 1.0 Cl Cl4 1 0.00000000 0.00000000 0.38731591 1.0 Cl Cl5 1 0.50000000 0.50000000 0.61268409 1.0 ",0,0,"# generated using pymatgen data_ErSCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92862857 _cell_length_b 5.29713075 _cell_length_c 25.85323547 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErSCl _chemical_formula_sum 'Er2 S2 Cl2' _cell_volume 538.01770203 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.50000000 0.54460405 1.0 Er Er1 1 0.50000000 0.00000000 0.45539595 1.0 S S2 1 0.50000000 0.50000000 0.47163027 1.0 S S3 1 0.00000000 0.00000000 0.52836973 1.0 Cl Cl4 1 0.00000000 0.00000000 0.38731591 1.0 Cl Cl5 1 0.50000000 0.50000000 0.61268409 1.0 " 95,95,2dm-4478__GeSe.cif,0,0,GeSe,0,"['Ge', 'Se']","# generated using pymatgen data_GeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91877142 _cell_length_b 4.45319417 _cell_length_c 22.78533200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeSe _chemical_formula_sum 'Ge2 Se2' _cell_volume 397.62796894 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.10898181 0.44427173 1.0 Ge Ge1 1 0.50000000 0.60898181 0.55572827 1.0 Se Se2 1 0.50000000 0.50401519 0.44517180 1.0 Se Se3 1 0.00000000 0.00401519 0.55482820 1.0 ",0,0,"# generated using pymatgen data_GeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91877142 _cell_length_b 4.45319417 _cell_length_c 22.78533200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeSe _chemical_formula_sum 'Ge2 Se2' _cell_volume 397.62796894 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.10898181 0.44427173 1.0 Ge Ge1 1 0.50000000 0.60898181 0.55572827 1.0 Se Se2 1 0.50000000 0.50401519 0.44517180 1.0 Se Se3 1 0.00000000 0.00401519 0.55482820 1.0 " 96,96,loop_08__loop08_rank15__eval_gen_loop_08_part011__sample_0925.cif,0,0,DyTeBr,0,"['Dy', 'Te', 'Br']","# generated using pymatgen data_DyTeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17757776 _cell_length_b 6.06318833 _cell_length_c 25.84779549 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyTeBr _chemical_formula_sum 'Dy2 Te2 Br2' _cell_volume 654.71020366 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.10328186 0.56939737 0.45158222 1.0 Dy Dy1 1 0.60328186 0.06947870 0.54287116 1.0 Te Te2 1 0.60328186 0.56945817 0.53900158 1.0 Te Te3 1 0.10328186 0.06939537 0.45538814 1.0 Br Br4 1 0.60328186 0.56869077 0.37891946 1.0 Br Br5 1 0.10328186 0.06991169 0.61555198 1.0 ",0,0,"# generated using pymatgen data_DyTeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17757776 _cell_length_b 6.06318833 _cell_length_c 25.84779549 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyTeBr _chemical_formula_sum 'Dy2 Te2 Br2' _cell_volume 654.71020366 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.10328186 0.56939737 0.45158222 1.0 Dy Dy1 1 0.60328186 0.06947870 0.54287116 1.0 Te Te2 1 0.60328186 0.56945817 0.53900158 1.0 Te Te3 1 0.10328186 0.06939537 0.45538814 1.0 Br Br4 1 0.60328186 0.56869077 0.37891946 1.0 Br Br5 1 0.10328186 0.06991169 0.61555198 1.0 " 97,97,2dm-3890__HoBrO.cif,0,0,HoBrO,0,"['Ho', 'Br', 'O']","# generated using pymatgen data_HoBrO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81798326 _cell_length_b 4.13300024 _cell_length_c 26.21366250 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoBrO _chemical_formula_sum 'Ho2 Br2 O2' _cell_volume 413.64440463 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.50000000 0.50000000 0.46004845 1.0 Ho Ho1 1 0.00000000 0.00000000 0.53995155 1.0 Br Br2 1 0.00000000 0.50000000 0.38103910 1.0 Br Br3 1 0.50000000 0.00000000 0.61896090 1.0 O O4 1 0.00000000 0.50000000 0.50873428 1.0 O O5 1 0.50000000 0.00000000 0.49126572 1.0 ",0,0,"# generated using pymatgen data_HoBrO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81798326 _cell_length_b 4.13300024 _cell_length_c 26.21366250 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoBrO _chemical_formula_sum 'Ho2 Br2 O2' _cell_volume 413.64440463 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.50000000 0.50000000 0.46004845 1.0 Ho Ho1 1 0.00000000 0.00000000 0.53995155 1.0 Br Br2 1 0.00000000 0.50000000 0.38103910 1.0 Br Br3 1 0.50000000 0.00000000 0.61896090 1.0 O O4 1 0.00000000 0.50000000 0.50873428 1.0 O O5 1 0.50000000 0.00000000 0.49126572 1.0 " 98,98,2dm-738__DyI3.cif,0,0,DyI3,0,"['Dy', 'I']","# generated using pymatgen data_DyI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13231193 _cell_length_b 10.00309301 _cell_length_c 23.94435400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyI3 _chemical_formula_sum 'Dy2 I6' _cell_volume 989.76143645 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.54526989 1.0 Dy Dy1 1 0.50000000 0.50000000 0.53980811 1.0 I I2 1 0.50000000 0.00000000 0.63854664 1.0 I I3 1 0.00000000 0.50000000 0.44653136 1.0 I I4 1 0.00000000 0.31854619 0.60362699 1.0 I I5 1 0.50000000 0.18145381 0.48144901 1.0 I I6 1 0.50000000 0.81854619 0.48144901 1.0 I I7 1 0.00000000 0.68145381 0.60362699 1.0 ",0,0,"# generated using pymatgen data_DyI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13231193 _cell_length_b 10.00309301 _cell_length_c 23.94435400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyI3 _chemical_formula_sum 'Dy2 I6' _cell_volume 989.76143645 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.54526989 1.0 Dy Dy1 1 0.50000000 0.50000000 0.53980811 1.0 I I2 1 0.50000000 0.00000000 0.63854664 1.0 I I3 1 0.00000000 0.50000000 0.44653136 1.0 I I4 1 0.00000000 0.31854619 0.60362699 1.0 I I5 1 0.50000000 0.18145381 0.48144901 1.0 I I6 1 0.50000000 0.81854619 0.48144901 1.0 I I7 1 0.00000000 0.68145381 0.60362699 1.0 " 99,99,2dm-4713__ZnCl2.cif,0,0,ZnCl2,0,"['Zn', 'Cl']","# generated using pymatgen data_ZnCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67151561 _cell_length_b 3.67151561 _cell_length_c 22.75017510 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCl2 _chemical_formula_sum 'Zn1 Cl2' _cell_volume 306.67297175 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.50000000 1.0 Cl Cl1 1 0.00000000 0.50000000 0.43934853 1.0 Cl Cl2 1 0.50000000 0.00000000 0.56065147 1.0 ",0,0,"# generated using pymatgen data_ZnCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67151561 _cell_length_b 3.67151561 _cell_length_c 22.75017510 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCl2 _chemical_formula_sum 'Zn1 Cl2' _cell_volume 306.67297175 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.50000000 1.0 Cl Cl1 1 0.00000000 0.50000000 0.43934853 1.0 Cl Cl2 1 0.50000000 0.00000000 0.56065147 1.0 " 100,100,2dm-291__GaCl.cif,0,0,GaCl,0,"['Ga', 'Cl']","# generated using pymatgen data_GaCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89805383 _cell_length_b 3.89805383 _cell_length_c 22.48503400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCl _chemical_formula_sum 'Ga1 Cl1' _cell_volume 341.65612665 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.34349705 1.0 Cl Cl1 1 0.00000000 0.00000000 0.24646695 1.0 ",0,0,"# generated using pymatgen data_GaCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89805383 _cell_length_b 3.89805383 _cell_length_c 22.48503400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCl _chemical_formula_sum 'Ga1 Cl1' _cell_volume 341.65612665 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.34349705 1.0 Cl Cl1 1 0.00000000 0.00000000 0.24646695 1.0 " 101,101,2dm-4774__SbF5.cif,0,0,SbF5,0,"['Sb', 'F']","# generated using pymatgen data_SbF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64236542 _cell_length_b 8.50375291 _cell_length_c 23.50822064 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbF5 _chemical_formula_sum 'Sb2 F10' _cell_volume 728.13834944 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.00000000 0.00000000 0.50000000 1.0 Sb Sb1 1 0.00000000 0.50000000 0.50000000 1.0 F F2 1 0.00000000 0.25000000 0.50778067 1.0 F F3 1 0.00000000 0.75000000 0.49221933 1.0 F F4 1 0.50000000 0.90909677 0.46553264 1.0 F F5 1 0.50000000 0.09090323 0.53446736 1.0 F F6 1 0.00000000 0.56892255 0.57622412 1.0 F F7 1 0.00000000 0.43107745 0.42377588 1.0 F F8 1 0.00000000 0.06892255 0.42377588 1.0 F F9 1 0.00000000 0.93107745 0.57622412 1.0 F F10 1 0.50000000 0.59090323 0.46553264 1.0 F F11 1 0.50000000 0.40909677 0.53446736 1.0 ",0,0,"# generated using pymatgen data_SbF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64236542 _cell_length_b 8.50375291 _cell_length_c 23.50822064 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbF5 _chemical_formula_sum 'Sb2 F10' _cell_volume 728.13834944 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.00000000 0.00000000 0.50000000 1.0 Sb Sb1 1 0.00000000 0.50000000 0.50000000 1.0 F F2 1 0.00000000 0.25000000 0.50778067 1.0 F F3 1 0.00000000 0.75000000 0.49221933 1.0 F F4 1 0.50000000 0.90909677 0.46553264 1.0 F F5 1 0.50000000 0.09090323 0.53446736 1.0 F F6 1 0.00000000 0.56892255 0.57622412 1.0 F F7 1 0.00000000 0.43107745 0.42377588 1.0 F F8 1 0.00000000 0.06892255 0.42377588 1.0 F F9 1 0.00000000 0.93107745 0.57622412 1.0 F F10 1 0.50000000 0.59090323 0.46553264 1.0 F F11 1 0.50000000 0.40909677 0.53446736 1.0 " 102,102,loop_01__loop_01__rank_08__eval_gen_loop_01_part052__sample_0087.cif,0,0,DySeS,0,"['Dy', 'Se', 'S']","# generated using pymatgen data_DySeS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98624606 _cell_length_b 5.65699466 _cell_length_c 25.93891335 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.12295355 _symmetry_Int_Tables_number 1 _chemical_formula_structural DySeS _chemical_formula_sum 'Dy2 Se2 S2' _cell_volume 584.92562822 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.14875677 0.31643308 0.06506004 1.0 Dy Dy1 1 0.64918328 0.81715827 0.97177573 1.0 Se Se2 1 0.64861726 0.31736359 0.98209046 1.0 Se Se3 1 0.14876087 0.81630805 0.05483342 1.0 S S4 1 0.64922787 0.31743934 0.12845513 1.0 S S5 1 0.14947636 0.81924580 0.90833482 1.0 ",0,0,"# generated using pymatgen data_DySeS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98624606 _cell_length_b 5.65699466 _cell_length_c 25.93891335 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.12295355 _symmetry_Int_Tables_number 1 _chemical_formula_structural DySeS _chemical_formula_sum 'Dy2 Se2 S2' _cell_volume 584.92562822 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.14875677 0.31643308 0.06506004 1.0 Dy Dy1 1 0.64918328 0.81715827 0.97177573 1.0 Se Se2 1 0.64861726 0.31736359 0.98209046 1.0 Se Se3 1 0.14876087 0.81630805 0.05483342 1.0 S S4 1 0.64922787 0.31743934 0.12845513 1.0 S S5 1 0.14947636 0.81924580 0.90833482 1.0 " 103,103,2dm-4725__AgCNO.cif,0,0,AgCNO,0,"['Ag', 'C', 'N', 'O']","# generated using pymatgen data_AgCNO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52285762 _cell_length_b 5.53214724 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgCNO _chemical_formula_sum 'Ag1 C1 N1 O1' _cell_volume 389.77934119 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.40139767 0.50000000 1.0 C C1 1 0.50000000 0.16656811 0.50000000 1.0 N N2 1 0.50000000 0.95224401 0.50000000 1.0 O O3 1 0.50000000 0.72553721 0.50000000 1.0 ",0,0,"# generated using pymatgen data_AgCNO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52285762 _cell_length_b 5.53214724 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgCNO _chemical_formula_sum 'Ag1 C1 N1 O1' _cell_volume 389.77934119 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.40139767 0.50000000 1.0 C C1 1 0.50000000 0.16656811 0.50000000 1.0 N N2 1 0.50000000 0.95224401 0.50000000 1.0 O O3 1 0.50000000 0.72553721 0.50000000 1.0 " 104,104,2dm-125__TbBr3.cif,0,0,TbBr3,0,"['Tb', 'Br']","# generated using pymatgen data_TbBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93128100 _cell_length_b 9.09424600 _cell_length_c 23.98067100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbBr3 _chemical_formula_sum 'Tb2 Br6' _cell_volume 857.35782511 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.50000000 0.54727400 1.0 Tb Tb1 1 0.50000000 0.00000000 0.55638600 1.0 Br Br2 1 0.50000000 0.68240200 0.60714000 1.0 Br Br3 1 0.00000000 0.81759800 0.49652100 1.0 Br Br4 1 0.00000000 0.00000000 0.64068300 1.0 Br Br5 1 0.50000000 0.50000000 0.46297900 1.0 Br Br6 1 0.50000000 0.31759800 0.60714000 1.0 Br Br7 1 0.00000000 0.18240200 0.49652100 1.0 ",0,0,"# generated using pymatgen data_TbBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93128100 _cell_length_b 9.09424600 _cell_length_c 23.98067100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbBr3 _chemical_formula_sum 'Tb2 Br6' _cell_volume 857.35782511 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.50000000 0.54727400 1.0 Tb Tb1 1 0.50000000 0.00000000 0.55638600 1.0 Br Br2 1 0.50000000 0.68240200 0.60714000 1.0 Br Br3 1 0.00000000 0.81759800 0.49652100 1.0 Br Br4 1 0.00000000 0.00000000 0.64068300 1.0 Br Br5 1 0.50000000 0.50000000 0.46297900 1.0 Br Br6 1 0.50000000 0.31759800 0.60714000 1.0 Br Br7 1 0.00000000 0.18240200 0.49652100 1.0 " 105,105,2dm-6272__SiS2.cif,0,0,SiS2,0,"['Si', 'S']","# generated using pymatgen data_SiS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37621249 _cell_length_b 3.37621249 _cell_length_c 22.85545700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiS2 _chemical_formula_sum 'Si1 S2' _cell_volume 260.52502958 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.50000000 1.0 S S1 1 0.50000000 0.00000000 0.55926906 1.0 S S2 1 0.00000000 0.50000000 0.44073094 1.0 ",0,0,"# generated using pymatgen data_SiS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37621249 _cell_length_b 3.37621249 _cell_length_c 22.85545700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiS2 _chemical_formula_sum 'Si1 S2' _cell_volume 260.52502958 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.50000000 1.0 S S1 1 0.50000000 0.00000000 0.55926906 1.0 S S2 1 0.00000000 0.50000000 0.44073094 1.0 " 106,106,2dm-6111__KCl.cif,0,0,KCl,0,"['K', 'Cl']","# generated using pymatgen data_KCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31355956 _cell_length_b 4.31355956 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCl _chemical_formula_sum 'K1 Cl1' _cell_volume 372.13592155 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1.0 Cl Cl1 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_KCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31355956 _cell_length_b 4.31355956 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCl _chemical_formula_sum 'K1 Cl1' _cell_volume 372.13592155 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1.0 Cl Cl1 1 0.00000000 0.00000000 0.50000000 1.0 " 107,107,2dm-4208__Bi4Te2Br2O9.cif,0,0,Bi4Te2Br2O9,0,"['Bi', 'Te', 'Br', 'O']","# generated using pymatgen data_Bi4Te2Br2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64847938 _cell_length_b 5.64847938 _cell_length_c 26.67218200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi4Te2Br2O9 _chemical_formula_sum 'Bi4 Te2 Br2 O9' _cell_volume 850.98448331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.00000000 0.00000000 0.41754532 1.0 Bi Bi1 1 0.00000000 0.50000000 0.50817941 1.0 Bi Bi2 1 0.50000000 0.00000000 0.50817941 1.0 Bi Bi3 1 0.50000000 0.50000000 0.41273267 1.0 Te Te4 1 0.00000000 0.00000000 0.60479270 1.0 Te Te5 1 0.50000000 0.50000000 0.57801843 1.0 Br Br6 1 0.50000000 0.00000000 0.35608636 1.0 Br Br7 1 0.00000000 0.50000000 0.35608636 1.0 O O8 1 0.73950471 0.73950471 0.59460558 1.0 O O9 1 0.00000000 0.00000000 0.53349691 1.0 O O10 1 0.74394216 0.74394216 0.46161477 1.0 O O11 1 0.73950471 0.26049529 0.59460558 1.0 O O12 1 0.25605784 0.74394216 0.46161477 1.0 O O13 1 0.25605784 0.25605784 0.46161477 1.0 O O14 1 0.26049529 0.26049529 0.59460558 1.0 O O15 1 0.26049529 0.73950471 0.59460558 1.0 O O16 1 0.74394216 0.25605784 0.46161477 1.0 ",0,0,"# generated using pymatgen data_Bi4Te2Br2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64847938 _cell_length_b 5.64847938 _cell_length_c 26.67218200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi4Te2Br2O9 _chemical_formula_sum 'Bi4 Te2 Br2 O9' _cell_volume 850.98448331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.00000000 0.00000000 0.41754532 1.0 Bi Bi1 1 0.00000000 0.50000000 0.50817941 1.0 Bi Bi2 1 0.50000000 0.00000000 0.50817941 1.0 Bi Bi3 1 0.50000000 0.50000000 0.41273267 1.0 Te Te4 1 0.00000000 0.00000000 0.60479270 1.0 Te Te5 1 0.50000000 0.50000000 0.57801843 1.0 Br Br6 1 0.50000000 0.00000000 0.35608636 1.0 Br Br7 1 0.00000000 0.50000000 0.35608636 1.0 O O8 1 0.73950471 0.73950471 0.59460558 1.0 O O9 1 0.00000000 0.00000000 0.53349691 1.0 O O10 1 0.74394216 0.74394216 0.46161477 1.0 O O11 1 0.73950471 0.26049529 0.59460558 1.0 O O12 1 0.25605784 0.74394216 0.46161477 1.0 O O13 1 0.25605784 0.25605784 0.46161477 1.0 O O14 1 0.26049529 0.26049529 0.59460558 1.0 O O15 1 0.26049529 0.73950471 0.59460558 1.0 O O16 1 0.74394216 0.25605784 0.46161477 1.0 " 108,108,2dm-2204__SrBr2.cif,0,0,SrBr2,0,"['Sr', 'Br']","# generated using pymatgen data_SrBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31060700 _cell_length_b 7.93391300 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBr2 _chemical_formula_sum 'Sr2 Br4' _cell_volume 805.36491958 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.00000000 0.00000000 1.0 Sr Sr1 1 0.50000000 0.50000000 0.00000000 1.0 Br Br2 1 0.50000000 0.75000000 0.90813800 1.0 Br Br3 1 0.00000000 0.75000000 0.05219600 1.0 Br Br4 1 0.50000000 0.25000000 0.09186200 1.0 Br Br5 1 0.00000000 0.25000000 0.94780400 1.0 ",0,0,"# generated using pymatgen data_SrBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31060700 _cell_length_b 7.93391300 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBr2 _chemical_formula_sum 'Sr2 Br4' _cell_volume 805.36491958 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.00000000 0.00000000 1.0 Sr Sr1 1 0.50000000 0.50000000 0.00000000 1.0 Br Br2 1 0.50000000 0.75000000 0.90813800 1.0 Br Br3 1 0.00000000 0.75000000 0.05219600 1.0 Br Br4 1 0.50000000 0.25000000 0.09186200 1.0 Br Br5 1 0.00000000 0.25000000 0.94780400 1.0 " 109,109,2dm-482__SnO.cif,0,0,SnO,0,"['Sn', 'O']","# generated using pymatgen data_SnO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49965400 _cell_length_b 5.60468200 _cell_length_c 22.71965900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnO _chemical_formula_sum 'Sn4 O4' _cell_volume 572.97002888 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.25000000 0.47954800 0.05884700 1.0 Sn Sn1 1 0.75000000 0.52045200 0.94115300 1.0 Sn Sn2 1 0.25000000 0.97954800 0.94115300 1.0 Sn Sn3 1 0.75000000 0.02045200 0.05884700 1.0 O O4 1 0.25000000 0.60460700 0.96949300 1.0 O O5 1 0.75000000 0.39539300 0.03050700 1.0 O O6 1 0.25000000 0.10460700 0.03050700 1.0 O O7 1 0.75000000 0.89539300 0.96949300 1.0 ",0,0,"# generated using pymatgen data_SnO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49965400 _cell_length_b 5.60468200 _cell_length_c 22.71965900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnO _chemical_formula_sum 'Sn4 O4' _cell_volume 572.97002888 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.25000000 0.47954800 0.05884700 1.0 Sn Sn1 1 0.75000000 0.52045200 0.94115300 1.0 Sn Sn2 1 0.25000000 0.97954800 0.94115300 1.0 Sn Sn3 1 0.75000000 0.02045200 0.05884700 1.0 O O4 1 0.25000000 0.60460700 0.96949300 1.0 O O5 1 0.75000000 0.39539300 0.03050700 1.0 O O6 1 0.25000000 0.10460700 0.03050700 1.0 O O7 1 0.75000000 0.89539300 0.96949300 1.0 " 110,110,2dm-1013__GaBr.cif,0,0,GaBr,0,"['Ga', 'Br']","# generated using pymatgen data_GaBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.22701841 _cell_length_b 6.23738780 _cell_length_c 23.09400100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaBr _chemical_formula_sum 'Ga4 Br4' _cell_volume 896.97858894 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.75000000 0.49305400 0.06873938 1.0 Ga Ga1 1 0.25000000 0.50694600 0.93126062 1.0 Ga Ga2 1 0.75000000 0.99305400 0.93126062 1.0 Ga Ga3 1 0.25000000 0.00694600 0.06873938 1.0 Br Br4 1 0.75000000 0.48536887 0.94520849 1.0 Br Br5 1 0.25000000 0.51463113 0.05479151 1.0 Br Br6 1 0.75000000 0.98536887 0.05479151 1.0 Br Br7 1 0.25000000 0.01463113 0.94520849 1.0 ",0,0,"# generated using pymatgen data_GaBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.22701841 _cell_length_b 6.23738780 _cell_length_c 23.09400100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaBr _chemical_formula_sum 'Ga4 Br4' _cell_volume 896.97858894 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.75000000 0.49305400 0.06873938 1.0 Ga Ga1 1 0.25000000 0.50694600 0.93126062 1.0 Ga Ga2 1 0.75000000 0.99305400 0.93126062 1.0 Ga Ga3 1 0.25000000 0.00694600 0.06873938 1.0 Br Br4 1 0.75000000 0.48536887 0.94520849 1.0 Br Br5 1 0.25000000 0.51463113 0.05479151 1.0 Br Br6 1 0.75000000 0.98536887 0.05479151 1.0 Br Br7 1 0.25000000 0.01463113 0.94520849 1.0 " 111,111,loop_08__loop08_rank11__eval_gen_loop_08_part004__sample_0498.cif,0,0,CaCdBr4,0,"['Ca', 'Cd', 'Br']","# generated using pymatgen data_CaCdBr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.09333951 _cell_length_b 8.03487153 _cell_length_c 24.36388779 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.01390340 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCdBr4 _chemical_formula_sum 'Ca2 Cd2 Br8' _cell_volume 1388.59712626 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.30895992 0.43441583 0.08517124 1.0 Ca Ca1 1 0.80889839 0.93410526 0.08511583 1.0 Cd Cd2 1 0.80860436 0.43313385 0.08494976 1.0 Cd Cd3 1 0.30858546 0.93358083 0.08537187 1.0 Br Br4 1 0.08371620 0.93476230 0.00110582 1.0 Br Br5 1 0.58391379 0.43485706 0.16924287 1.0 Br Br6 1 0.55916843 0.18449766 0.03139308 1.0 Br Br7 1 0.55887735 0.68455134 0.03139329 1.0 Br Br8 1 0.05931086 0.68451522 0.13888809 1.0 Br Br9 1 0.05917869 0.18463747 0.13886180 1.0 Br Br10 1 0.53492609 0.93505910 0.16929576 1.0 Br Br11 1 0.03438981 0.43497611 0.00099313 1.0 ",0,0,"# generated using pymatgen data_CaCdBr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.09333951 _cell_length_b 8.03487153 _cell_length_c 24.36388779 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.01390340 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCdBr4 _chemical_formula_sum 'Ca2 Cd2 Br8' _cell_volume 1388.59712626 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.30895992 0.43441583 0.08517124 1.0 Ca Ca1 1 0.80889839 0.93410526 0.08511583 1.0 Cd Cd2 1 0.80860436 0.43313385 0.08494976 1.0 Cd Cd3 1 0.30858546 0.93358083 0.08537187 1.0 Br Br4 1 0.08371620 0.93476230 0.00110582 1.0 Br Br5 1 0.58391379 0.43485706 0.16924287 1.0 Br Br6 1 0.55916843 0.18449766 0.03139308 1.0 Br Br7 1 0.55887735 0.68455134 0.03139329 1.0 Br Br8 1 0.05931086 0.68451522 0.13888809 1.0 Br Br9 1 0.05917869 0.18463747 0.13886180 1.0 Br Br10 1 0.53492609 0.93505910 0.16929576 1.0 Br Br11 1 0.03438981 0.43497611 0.00099313 1.0 " 112,112,2dm-2405__BaCl2.cif,0,0,BaCl2,0,"['Ba', 'Cl']","# generated using pymatgen data_BaCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46438500 _cell_length_b 8.32464300 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCl2 _chemical_formula_sum 'Ba2 Cl4' _cell_volume 875.17338749 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.00000000 0.00000000 1.0 Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0 Cl Cl2 1 0.50000000 0.75000000 0.91070400 1.0 Cl Cl3 1 0.00000000 0.75000000 0.04237700 1.0 Cl Cl4 1 0.50000000 0.25000000 0.08929600 1.0 Cl Cl5 1 0.00000000 0.25000000 0.95762300 1.0 ",0,0,"# generated using pymatgen data_BaCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46438500 _cell_length_b 8.32464300 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCl2 _chemical_formula_sum 'Ba2 Cl4' _cell_volume 875.17338749 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.00000000 0.00000000 1.0 Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0 Cl Cl2 1 0.50000000 0.75000000 0.91070400 1.0 Cl Cl3 1 0.00000000 0.75000000 0.04237700 1.0 Cl Cl4 1 0.50000000 0.25000000 0.08929600 1.0 Cl Cl5 1 0.00000000 0.25000000 0.95762300 1.0 " 113,113,2dm-6046__SiP2.cif,0,0,SiP2,0,"['Si', 'P']","# generated using pymatgen data_SiP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85040490 _cell_length_b 4.85040490 _cell_length_c 21.52695700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiP2 _chemical_formula_sum 'Si2 P4' _cell_volume 506.45239733 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.50000000 1.0 Si Si1 1 0.50000000 0.50000000 0.50000000 1.0 P P2 1 0.33526736 0.16473264 0.43529885 1.0 P P3 1 0.83526736 0.33526736 0.56470115 1.0 P P4 1 0.66473264 0.83526736 0.43529885 1.0 P P5 1 0.16473264 0.66473264 0.56470115 1.0 ",0,0,"# generated using pymatgen data_SiP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85040490 _cell_length_b 4.85040490 _cell_length_c 21.52695700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiP2 _chemical_formula_sum 'Si2 P4' _cell_volume 506.45239733 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.50000000 1.0 Si Si1 1 0.50000000 0.50000000 0.50000000 1.0 P P2 1 0.33526736 0.16473264 0.43529885 1.0 P P3 1 0.83526736 0.33526736 0.56470115 1.0 P P4 1 0.66473264 0.83526736 0.43529885 1.0 P P5 1 0.16473264 0.66473264 0.56470115 1.0 " 114,114,loop_08__loop08_rank30__eval_gen_loop_08_part001__sample_0927.cif,0,0,Sm2TeSeCl2,0,"['Sm', 'Te', 'Se', 'Cl']","# generated using pymatgen data_Sm2TeSeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17935642 _cell_length_b 5.99519472 _cell_length_c 25.82884789 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2TeSeCl2 _chemical_formula_sum 'Sm2 Te1 Se1 Cl2' _cell_volume 647.16904732 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.85300082 0.37575394 0.28294195 1.0 Sm Sm1 1 0.35300082 0.87619868 0.37561789 1.0 Te Te2 1 0.85300082 0.87581546 0.28570966 1.0 Se Se3 1 0.35300082 0.37595653 0.36336262 1.0 Cl Cl4 1 0.85300082 0.87509556 0.44230340 1.0 Cl Cl5 1 0.35300082 0.37523865 0.21514796 1.0 ",0,0,"# generated using pymatgen data_Sm2TeSeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17935642 _cell_length_b 5.99519472 _cell_length_c 25.82884789 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2TeSeCl2 _chemical_formula_sum 'Sm2 Te1 Se1 Cl2' _cell_volume 647.16904732 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.85300082 0.37575394 0.28294195 1.0 Sm Sm1 1 0.35300082 0.87619868 0.37561789 1.0 Te Te2 1 0.85300082 0.87581546 0.28570966 1.0 Se Se3 1 0.35300082 0.37595653 0.36336262 1.0 Cl Cl4 1 0.85300082 0.87509556 0.44230340 1.0 Cl Cl5 1 0.35300082 0.37523865 0.21514796 1.0 " 115,115,2dm-3922__TlP5.cif,0,0,TlP5,0,"['Tl', 'P']","# generated using pymatgen data_TlP5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.52661420 _cell_length_b 12.23966348 _cell_length_c 26.80684600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlP5 _chemical_formula_sum 'Tl4 P20' _cell_volume 2141.42633031 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.50000000 0.34898619 0.62427032 1.0 Tl Tl1 1 0.50000000 0.84898619 0.37572968 1.0 Tl Tl2 1 0.00000000 0.49049031 0.42576037 1.0 Tl Tl3 1 0.00000000 0.99049031 0.57423963 1.0 P P4 1 0.50000000 0.03945783 0.54137899 1.0 P P5 1 0.50000000 0.53945783 0.45862101 1.0 P P6 1 0.50000000 0.21527242 0.53203883 1.0 P P7 1 0.50000000 0.71527242 0.46796117 1.0 P P8 1 0.24907097 0.61125918 0.57219962 1.0 P P9 1 0.75092903 0.11125918 0.42780038 1.0 P P10 1 0.75092903 0.61125918 0.57219962 1.0 P P11 1 0.24907097 0.11125918 0.42780038 1.0 P P12 1 0.25271649 0.76204121 0.52167080 1.0 P P13 1 0.74728351 0.26204121 0.47832920 1.0 P P14 1 0.74728351 0.76204121 0.52167080 1.0 P P15 1 0.25271649 0.26204121 0.47832920 1.0 P P16 1 0.00000000 0.72809820 0.46672215 1.0 P P17 1 0.00000000 0.22809820 0.53327785 1.0 P P18 1 0.00000000 0.86346217 0.41315269 1.0 P P19 1 0.00000000 0.36346217 0.58684731 1.0 P P20 1 0.00000000 0.00845061 0.46237596 1.0 P P21 1 0.00000000 0.50845061 0.53762404 1.0 P P22 1 0.50000000 0.51088149 0.53924881 1.0 P P23 1 0.50000000 0.01088149 0.46075119 1.0 ",0,0,"# generated using pymatgen data_TlP5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.52661420 _cell_length_b 12.23966348 _cell_length_c 26.80684600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlP5 _chemical_formula_sum 'Tl4 P20' _cell_volume 2141.42633031 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.50000000 0.34898619 0.62427032 1.0 Tl Tl1 1 0.50000000 0.84898619 0.37572968 1.0 Tl Tl2 1 0.00000000 0.49049031 0.42576037 1.0 Tl Tl3 1 0.00000000 0.99049031 0.57423963 1.0 P P4 1 0.50000000 0.03945783 0.54137899 1.0 P P5 1 0.50000000 0.53945783 0.45862101 1.0 P P6 1 0.50000000 0.21527242 0.53203883 1.0 P P7 1 0.50000000 0.71527242 0.46796117 1.0 P P8 1 0.24907097 0.61125918 0.57219962 1.0 P P9 1 0.75092903 0.11125918 0.42780038 1.0 P P10 1 0.75092903 0.61125918 0.57219962 1.0 P P11 1 0.24907097 0.11125918 0.42780038 1.0 P P12 1 0.25271649 0.76204121 0.52167080 1.0 P P13 1 0.74728351 0.26204121 0.47832920 1.0 P P14 1 0.74728351 0.76204121 0.52167080 1.0 P P15 1 0.25271649 0.26204121 0.47832920 1.0 P P16 1 0.00000000 0.72809820 0.46672215 1.0 P P17 1 0.00000000 0.22809820 0.53327785 1.0 P P18 1 0.00000000 0.86346217 0.41315269 1.0 P P19 1 0.00000000 0.36346217 0.58684731 1.0 P P20 1 0.00000000 0.00845061 0.46237596 1.0 P P21 1 0.00000000 0.50845061 0.53762404 1.0 P P22 1 0.50000000 0.51088149 0.53924881 1.0 P P23 1 0.50000000 0.01088149 0.46075119 1.0 " 116,116,2dm-308__As2O5.cif,0,0,As2O5,0,"['As', 'O']","# generated using pymatgen data_As2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52412700 _cell_length_b 5.64669500 _cell_length_c 25.38481400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural As2O5 _chemical_formula_sum 'As4 O10' _cell_volume 791.83003407 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.82356200 0.34306300 1.0 As As1 1 0.50000000 0.32356200 0.41096500 1.0 As As2 1 0.00000000 0.14538100 0.44561400 1.0 As As3 1 0.50000000 0.64538100 0.30841300 1.0 O O4 1 0.00000000 0.10468800 0.37454300 1.0 O O5 1 0.50000000 0.60468800 0.37948500 1.0 O O6 1 0.00000000 0.57721400 0.37658600 1.0 O O7 1 0.50000000 0.07721400 0.37744200 1.0 O O8 1 0.00000000 0.90929000 0.48226600 1.0 O O9 1 0.50000000 0.40929000 0.27176100 1.0 O O10 1 0.24906300 0.84383300 0.29840600 1.0 O O11 1 0.25093700 0.34383300 0.45562200 1.0 O O12 1 0.75093700 0.84383300 0.29840600 1.0 O O13 1 0.74906300 0.34383300 0.45562200 1.0 ",0,0,"# generated using pymatgen data_As2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52412700 _cell_length_b 5.64669500 _cell_length_c 25.38481400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural As2O5 _chemical_formula_sum 'As4 O10' _cell_volume 791.83003407 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.82356200 0.34306300 1.0 As As1 1 0.50000000 0.32356200 0.41096500 1.0 As As2 1 0.00000000 0.14538100 0.44561400 1.0 As As3 1 0.50000000 0.64538100 0.30841300 1.0 O O4 1 0.00000000 0.10468800 0.37454300 1.0 O O5 1 0.50000000 0.60468800 0.37948500 1.0 O O6 1 0.00000000 0.57721400 0.37658600 1.0 O O7 1 0.50000000 0.07721400 0.37744200 1.0 O O8 1 0.00000000 0.90929000 0.48226600 1.0 O O9 1 0.50000000 0.40929000 0.27176100 1.0 O O10 1 0.24906300 0.84383300 0.29840600 1.0 O O11 1 0.25093700 0.34383300 0.45562200 1.0 O O12 1 0.75093700 0.84383300 0.29840600 1.0 O O13 1 0.74906300 0.34383300 0.45562200 1.0 " 117,117,2dm-4961__AgBrO4.cif,0,0,AgBrO4,0,"['Ag', 'Br', 'O']","# generated using pymatgen data_AgBrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90621096 _cell_length_b 4.90621096 _cell_length_c 21.85194700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgBrO4 _chemical_formula_sum 'Ag1 Br1 O4' _cell_volume 525.99616180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 0.50000000 1.0 Br Br1 1 0.50000000 0.50000000 0.50000000 1.0 O O2 1 0.71817870 0.33345902 0.54461608 1.0 O O3 1 0.66654098 0.71817870 0.45538392 1.0 O O4 1 0.33345902 0.28182130 0.45538392 1.0 O O5 1 0.28182130 0.66654098 0.54461608 1.0 ",0,0,"# generated using pymatgen data_AgBrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90621096 _cell_length_b 4.90621096 _cell_length_c 21.85194700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgBrO4 _chemical_formula_sum 'Ag1 Br1 O4' _cell_volume 525.99616180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 0.50000000 1.0 Br Br1 1 0.50000000 0.50000000 0.50000000 1.0 O O2 1 0.71817870 0.33345902 0.54461608 1.0 O O3 1 0.66654098 0.71817870 0.45538392 1.0 O O4 1 0.33345902 0.28182130 0.45538392 1.0 O O5 1 0.28182130 0.66654098 0.54461608 1.0 " 118,118,2dm-2035__BaF2.cif,0,0,BaF2,0,"['Ba', 'F']","# generated using pymatgen data_BaF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90083884 _cell_length_b 7.35646940 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaF2 _chemical_formula_sum 'Ba2 F4' _cell_volume 675.76280795 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.00000000 0.00000000 1.0 Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0 F F2 1 0.50000000 0.75000000 0.92872012 1.0 F F3 1 0.00000000 0.75000000 0.02972752 1.0 F F4 1 0.50000000 0.25000000 0.07127988 1.0 F F5 1 0.00000000 0.25000000 0.97027248 1.0 ",0,0,"# generated using pymatgen data_BaF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90083884 _cell_length_b 7.35646940 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaF2 _chemical_formula_sum 'Ba2 F4' _cell_volume 675.76280795 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.00000000 0.00000000 1.0 Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0 F F2 1 0.50000000 0.75000000 0.92872012 1.0 F F3 1 0.00000000 0.75000000 0.02972752 1.0 F F4 1 0.50000000 0.25000000 0.07127988 1.0 F F5 1 0.00000000 0.25000000 0.97027248 1.0 " 119,119,2dm-1681__BeCl2.cif,0,0,BeCl2,0,"['Be', 'Cl']","# generated using pymatgen data_BeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32084730 _cell_length_b 3.32084730 _cell_length_c 22.65619100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCl2 _chemical_formula_sum 'Be1 Cl2' _cell_volume 249.85308131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1.0 Cl Cl1 1 0.00000000 0.50000000 0.94680431 1.0 Cl Cl2 1 0.50000000 0.00000000 0.05319569 1.0 ",0,0,"# generated using pymatgen data_BeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32084730 _cell_length_b 3.32084730 _cell_length_c 22.65619100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCl2 _chemical_formula_sum 'Be1 Cl2' _cell_volume 249.85308131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1.0 Cl Cl1 1 0.00000000 0.50000000 0.94680431 1.0 Cl Cl2 1 0.50000000 0.00000000 0.05319569 1.0 " 120,120,2dm-5184__CaLaI5.cif,0,0,CaLaI5,0,"['Ca', 'La', 'I']","# generated using pymatgen data_CaLaI5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45328242 _cell_length_b 18.11849053 _cell_length_c 24.67767500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaLaI5 _chemical_formula_sum 'Ca2 La2 I10' _cell_volume 1991.16152544 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.09202133 0.50665272 1.0 Ca Ca1 1 0.50000000 0.59202133 0.49334728 1.0 La La2 1 0.00000000 0.34258595 0.50500201 1.0 La La3 1 0.00000000 0.84258595 0.49499799 1.0 I I4 1 0.00000000 0.01844517 0.43800495 1.0 I I5 1 0.00000000 0.16967485 0.57218707 1.0 I I6 1 0.50000000 0.23720231 0.43828153 1.0 I I7 1 0.50000000 0.34585532 0.59584577 1.0 I I8 1 0.50000000 0.44140808 0.43187207 1.0 I I9 1 0.00000000 0.51844517 0.56199505 1.0 I I10 1 0.00000000 0.66967485 0.42781293 1.0 I I11 1 0.50000000 0.73720231 0.56171847 1.0 I I12 1 0.50000000 0.84585532 0.40415423 1.0 I I13 1 0.50000000 0.94140808 0.56812793 1.0 ",0,0,"# generated using pymatgen data_CaLaI5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45328242 _cell_length_b 18.11849053 _cell_length_c 24.67767500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaLaI5 _chemical_formula_sum 'Ca2 La2 I10' _cell_volume 1991.16152544 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.09202133 0.50665272 1.0 Ca Ca1 1 0.50000000 0.59202133 0.49334728 1.0 La La2 1 0.00000000 0.34258595 0.50500201 1.0 La La3 1 0.00000000 0.84258595 0.49499799 1.0 I I4 1 0.00000000 0.01844517 0.43800495 1.0 I I5 1 0.00000000 0.16967485 0.57218707 1.0 I I6 1 0.50000000 0.23720231 0.43828153 1.0 I I7 1 0.50000000 0.34585532 0.59584577 1.0 I I8 1 0.50000000 0.44140808 0.43187207 1.0 I I9 1 0.00000000 0.51844517 0.56199505 1.0 I I10 1 0.00000000 0.66967485 0.42781293 1.0 I I11 1 0.50000000 0.73720231 0.56171847 1.0 I I12 1 0.50000000 0.84585532 0.40415423 1.0 I I13 1 0.50000000 0.94140808 0.56812793 1.0 " 121,121,2dm-2024__ZrCl4.cif,0,0,ZrCl4,0,"['Zr', 'Cl']","# generated using pymatgen data_ZrCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08847100 _cell_length_b 5.08847100 _cell_length_c 23.89142300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCl4 _chemical_formula_sum 'Zr1 Cl4' _cell_volume 618.60955683 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.81977500 1.0 Cl Cl1 1 0.00000000 0.00000000 0.72008600 1.0 Cl Cl2 1 0.00000000 0.50000000 0.81977500 1.0 Cl Cl3 1 0.50000000 0.00000000 0.81977500 1.0 Cl Cl4 1 0.00000000 0.00000000 0.91946400 1.0 ",0,0,"# generated using pymatgen data_ZrCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08847100 _cell_length_b 5.08847100 _cell_length_c 23.89142300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCl4 _chemical_formula_sum 'Zr1 Cl4' _cell_volume 618.60955683 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.81977500 1.0 Cl Cl1 1 0.00000000 0.00000000 0.72008600 1.0 Cl Cl2 1 0.00000000 0.50000000 0.81977500 1.0 Cl Cl3 1 0.50000000 0.00000000 0.81977500 1.0 Cl Cl4 1 0.00000000 0.00000000 0.91946400 1.0 " 122,122,2dm-2440__HgS.cif,0,0,HgS,0,"['Hg', 'S']","# generated using pymatgen data_HgS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46431000 _cell_length_b 4.46431000 _cell_length_c 22.99001200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgS _chemical_formula_sum 'Hg2 S2' _cell_volume 458.19240537 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.50000000 0.50000000 0.00000000 1.0 Hg Hg1 1 0.00000000 0.00000000 0.00000000 1.0 S S2 1 0.00000000 0.50000000 0.06570000 1.0 S S3 1 0.50000000 0.00000000 0.93430000 1.0 ",0,0,"# generated using pymatgen data_HgS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46431000 _cell_length_b 4.46431000 _cell_length_c 22.99001200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgS _chemical_formula_sum 'Hg2 S2' _cell_volume 458.19240537 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.50000000 0.50000000 0.00000000 1.0 Hg Hg1 1 0.00000000 0.00000000 0.00000000 1.0 S S2 1 0.00000000 0.50000000 0.06570000 1.0 S S3 1 0.50000000 0.00000000 0.93430000 1.0 " 123,123,2dm-3760__InGaS3.cif,0,0,InGaS3,0,"['In', 'Ga', 'S']","# generated using pymatgen data_InGaS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78187403 _cell_length_b 6.22056311 _cell_length_c 27.26036600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InGaS3 _chemical_formula_sum 'In2 Ga2 S6' _cell_volume 641.31063477 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.50000000 0.50262105 0.44042356 1.0 In In1 1 0.00000000 0.00262105 0.55957644 1.0 Ga Ga2 1 0.00000000 0.05671463 0.40280224 1.0 Ga Ga3 1 0.50000000 0.55671463 0.59719776 1.0 S S4 1 0.00000000 0.69637269 0.39423488 1.0 S S5 1 0.50000000 0.19637269 0.60576512 1.0 S S6 1 0.00000000 0.70870860 0.63309064 1.0 S S7 1 0.50000000 0.20870860 0.36690936 1.0 S S8 1 0.00000000 0.24148303 0.47847040 1.0 S S9 1 0.50000000 0.74148303 0.52152960 1.0 ",0,0,"# generated using pymatgen data_InGaS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78187403 _cell_length_b 6.22056311 _cell_length_c 27.26036600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InGaS3 _chemical_formula_sum 'In2 Ga2 S6' _cell_volume 641.31063477 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.50000000 0.50262105 0.44042356 1.0 In In1 1 0.00000000 0.00262105 0.55957644 1.0 Ga Ga2 1 0.00000000 0.05671463 0.40280224 1.0 Ga Ga3 1 0.50000000 0.55671463 0.59719776 1.0 S S4 1 0.00000000 0.69637269 0.39423488 1.0 S S5 1 0.50000000 0.19637269 0.60576512 1.0 S S6 1 0.00000000 0.70870860 0.63309064 1.0 S S7 1 0.50000000 0.20870860 0.36690936 1.0 S S8 1 0.00000000 0.24148303 0.47847040 1.0 S S9 1 0.50000000 0.74148303 0.52152960 1.0 " 124,124,2dm-3959__AuCClO.cif,0,0,AuCClO,0,"['Au', 'C', 'Cl', 'O']","# generated using pymatgen data_AuCClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12278593 _cell_length_b 5.09103428 _cell_length_c 26.58454300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AuCClO _chemical_formula_sum 'Au2 C2 Cl2 O2' _cell_volume 557.98947291 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.00000000 0.50000000 0.49152871 1.0 Au Au1 1 0.50000000 0.00000000 0.50847129 1.0 C C2 1 0.00000000 0.50000000 0.41873506 1.0 C C3 1 0.50000000 0.00000000 0.58126494 1.0 Cl Cl4 1 0.50000000 0.00000000 0.42223834 1.0 Cl Cl5 1 0.00000000 0.50000000 0.57776166 1.0 O O6 1 0.00000000 0.50000000 0.37580955 1.0 O O7 1 0.50000000 0.00000000 0.62419045 1.0 ",0,0,"# generated using pymatgen data_AuCClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12278593 _cell_length_b 5.09103428 _cell_length_c 26.58454300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AuCClO _chemical_formula_sum 'Au2 C2 Cl2 O2' _cell_volume 557.98947291 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.00000000 0.50000000 0.49152871 1.0 Au Au1 1 0.50000000 0.00000000 0.50847129 1.0 C C2 1 0.00000000 0.50000000 0.41873506 1.0 C C3 1 0.50000000 0.00000000 0.58126494 1.0 Cl Cl4 1 0.50000000 0.00000000 0.42223834 1.0 Cl Cl5 1 0.00000000 0.50000000 0.57776166 1.0 O O6 1 0.00000000 0.50000000 0.37580955 1.0 O O7 1 0.50000000 0.00000000 0.62419045 1.0 " 125,125,2dm-6205__PtCl2.cif,0,0,PtCl2,0,"['Pt', 'Cl']","# generated using pymatgen data_PtCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02199739 _cell_length_b 6.45246879 _cell_length_c 22.60533600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtCl2 _chemical_formula_sum 'Pt2 Cl4' _cell_volume 586.64944437 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 0.00000000 0.00000000 0.50000000 1.0 Pt Pt1 1 0.50000000 0.50000000 0.50000000 1.0 Cl Cl2 1 0.24415141 0.25222711 0.44071133 1.0 Cl Cl3 1 0.74415141 0.24777289 0.55928867 1.0 Cl Cl4 1 0.75584859 0.74777289 0.55928867 1.0 Cl Cl5 1 0.25584859 0.75222711 0.44071133 1.0 ",0,0,"# generated using pymatgen data_PtCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02199739 _cell_length_b 6.45246879 _cell_length_c 22.60533600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtCl2 _chemical_formula_sum 'Pt2 Cl4' _cell_volume 586.64944437 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 0.00000000 0.00000000 0.50000000 1.0 Pt Pt1 1 0.50000000 0.50000000 0.50000000 1.0 Cl Cl2 1 0.24415141 0.25222711 0.44071133 1.0 Cl Cl3 1 0.74415141 0.24777289 0.55928867 1.0 Cl Cl4 1 0.75584859 0.74777289 0.55928867 1.0 Cl Cl5 1 0.25584859 0.75222711 0.44071133 1.0 " 126,126,2dm-4052__Ta3_OF_5.cif,0,0,Ta3(OF)5,0,"['Ta', 'O', 'F']","# generated using pymatgen data_Ta3(OF)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93683679 _cell_length_b 4.00671502 _cell_length_c 31.57749400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3(OF)5 _chemical_formula_sum 'Ta3 O5 F5' _cell_volume 498.09654113 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000000 0.50000000 0.50000000 1.0 Ta Ta1 1 0.00000000 0.50000000 0.62295537 1.0 Ta Ta2 1 0.00000000 0.50000000 0.37704463 1.0 O O3 1 0.50000000 0.50000000 0.37782909 1.0 O O4 1 0.00000000 0.00000000 0.50000000 1.0 O O5 1 0.00000000 0.50000000 0.56154990 1.0 O O6 1 0.00000000 0.50000000 0.43845010 1.0 O O7 1 0.50000000 0.50000000 0.62217091 1.0 F F8 1 0.00000000 0.00000000 0.62390352 1.0 F F9 1 0.00000000 0.50000000 0.68319775 1.0 F F10 1 0.00000000 0.50000000 0.31680225 1.0 F F11 1 0.50000000 0.50000000 0.50000000 1.0 F F12 1 0.00000000 0.00000000 0.37609648 1.0 ",0,0,"# generated using pymatgen data_Ta3(OF)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93683679 _cell_length_b 4.00671502 _cell_length_c 31.57749400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3(OF)5 _chemical_formula_sum 'Ta3 O5 F5' _cell_volume 498.09654113 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000000 0.50000000 0.50000000 1.0 Ta Ta1 1 0.00000000 0.50000000 0.62295537 1.0 Ta Ta2 1 0.00000000 0.50000000 0.37704463 1.0 O O3 1 0.50000000 0.50000000 0.37782909 1.0 O O4 1 0.00000000 0.00000000 0.50000000 1.0 O O5 1 0.00000000 0.50000000 0.56154990 1.0 O O6 1 0.00000000 0.50000000 0.43845010 1.0 O O7 1 0.50000000 0.50000000 0.62217091 1.0 F F8 1 0.00000000 0.00000000 0.62390352 1.0 F F9 1 0.00000000 0.50000000 0.68319775 1.0 F F10 1 0.00000000 0.50000000 0.31680225 1.0 F F11 1 0.50000000 0.50000000 0.50000000 1.0 F F12 1 0.00000000 0.00000000 0.37609648 1.0 " 127,127,2dm-1135__BiBr3.cif,0,0,BiBr3,0,"['Bi', 'Br']","# generated using pymatgen data_BiBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.21347431 _cell_length_b 7.99620662 _cell_length_c 23.12308300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiBr3 _chemical_formula_sum 'Bi2 Br6' _cell_volume 1148.85244484 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.04409881 0.00000000 0.00470209 1.0 Bi Bi1 1 0.54409881 0.50000000 0.99529791 1.0 Br Br2 1 0.79449513 0.00000000 0.09496638 1.0 Br Br3 1 0.28620403 0.73593171 0.06097984 1.0 Br Br4 1 0.28620403 0.26406829 0.06097984 1.0 Br Br5 1 0.29449513 0.50000000 0.90503462 1.0 Br Br6 1 0.78620403 0.76406829 0.93902016 1.0 Br Br7 1 0.78620403 0.23593171 0.93902016 1.0 ",0,0,"# generated using pymatgen data_BiBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.21347431 _cell_length_b 7.99620662 _cell_length_c 23.12308300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiBr3 _chemical_formula_sum 'Bi2 Br6' _cell_volume 1148.85244484 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.04409881 0.00000000 0.00470209 1.0 Bi Bi1 1 0.54409881 0.50000000 0.99529791 1.0 Br Br2 1 0.79449513 0.00000000 0.09496638 1.0 Br Br3 1 0.28620403 0.73593171 0.06097984 1.0 Br Br4 1 0.28620403 0.26406829 0.06097984 1.0 Br Br5 1 0.29449513 0.50000000 0.90503462 1.0 Br Br6 1 0.78620403 0.76406829 0.93902016 1.0 Br Br7 1 0.78620403 0.23593171 0.93902016 1.0 " 128,128,2dm-3923__RbAsO2.cif,0,0,RbAsO2,0,"['Rb', 'As', 'O']","# generated using pymatgen data_RbAsO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56717736 _cell_length_b 7.74180034 _cell_length_c 25.30501300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbAsO2 _chemical_formula_sum 'Rb4 As4 O8' _cell_volume 1090.64544231 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.40341280 0.54013505 1.0 Rb Rb1 1 0.25000000 0.59658720 0.45986495 1.0 Rb Rb2 1 0.25000000 0.09658720 0.54013505 1.0 Rb Rb3 1 0.75000000 0.90341280 0.45986495 1.0 As As4 1 0.75000000 0.36654299 0.39577239 1.0 As As5 1 0.25000000 0.13345701 0.39577239 1.0 As As6 1 0.25000000 0.63345701 0.60422761 1.0 As As7 1 0.75000000 0.86654299 0.60422761 1.0 O O8 1 0.00000000 0.75000000 0.56796475 1.0 O O9 1 0.50000000 0.25000000 0.43203525 1.0 O O10 1 0.00000000 0.25000000 0.43203525 1.0 O O11 1 0.50000000 0.75000000 0.56796475 1.0 O O12 1 0.75000000 0.55140646 0.43332159 1.0 O O13 1 0.75000000 0.05140646 0.56667841 1.0 O O14 1 0.25000000 0.94859354 0.43332159 1.0 O O15 1 0.25000000 0.44859354 0.56667841 1.0 ",0,0,"# generated using pymatgen data_RbAsO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56717736 _cell_length_b 7.74180034 _cell_length_c 25.30501300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbAsO2 _chemical_formula_sum 'Rb4 As4 O8' _cell_volume 1090.64544231 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.40341280 0.54013505 1.0 Rb Rb1 1 0.25000000 0.59658720 0.45986495 1.0 Rb Rb2 1 0.25000000 0.09658720 0.54013505 1.0 Rb Rb3 1 0.75000000 0.90341280 0.45986495 1.0 As As4 1 0.75000000 0.36654299 0.39577239 1.0 As As5 1 0.25000000 0.13345701 0.39577239 1.0 As As6 1 0.25000000 0.63345701 0.60422761 1.0 As As7 1 0.75000000 0.86654299 0.60422761 1.0 O O8 1 0.00000000 0.75000000 0.56796475 1.0 O O9 1 0.50000000 0.25000000 0.43203525 1.0 O O10 1 0.00000000 0.25000000 0.43203525 1.0 O O11 1 0.50000000 0.75000000 0.56796475 1.0 O O12 1 0.75000000 0.55140646 0.43332159 1.0 O O13 1 0.75000000 0.05140646 0.56667841 1.0 O O14 1 0.25000000 0.94859354 0.43332159 1.0 O O15 1 0.25000000 0.44859354 0.56667841 1.0 " 129,129,2dm-4359__PbF4.cif,0,0,PbF4,0,"['Pb', 'F']","# generated using pymatgen data_PbF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36509011 _cell_length_b 4.36509011 _cell_length_c 23.99356500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbF4 _chemical_formula_sum 'Pb1 F4' _cell_volume 457.17366748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.00000000 0.00000000 0.50000000 1.0 F F1 1 0.00000000 0.00000000 0.58285631 1.0 F F2 1 0.00000000 0.50000000 0.50000000 1.0 F F3 1 0.50000000 0.00000000 0.50000000 1.0 F F4 1 0.00000000 0.00000000 0.41714369 1.0 ",0,0,"# generated using pymatgen data_PbF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36509011 _cell_length_b 4.36509011 _cell_length_c 23.99356500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbF4 _chemical_formula_sum 'Pb1 F4' _cell_volume 457.17366748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.00000000 0.00000000 0.50000000 1.0 F F1 1 0.00000000 0.00000000 0.58285631 1.0 F F2 1 0.00000000 0.50000000 0.50000000 1.0 F F3 1 0.50000000 0.00000000 0.50000000 1.0 F F4 1 0.00000000 0.00000000 0.41714369 1.0 " 130,130,2dm-2317__CaCl2.cif,0,0,CaCl2,0,"['Ca', 'Cl']","# generated using pymatgen data_CaCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92008800 _cell_length_b 7.09302500 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCl2 _chemical_formula_sum 'Ca2 Cl4' _cell_volume 654.77810959 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.00000000 0.00000000 1.0 Ca Ca1 1 0.50000000 0.50000000 0.00000000 1.0 Cl Cl2 1 0.50000000 0.75000000 0.91795100 1.0 Cl Cl3 1 0.00000000 0.75000000 0.04614800 1.0 Cl Cl4 1 0.50000000 0.25000000 0.08204900 1.0 Cl Cl5 1 0.00000000 0.25000000 0.95385200 1.0 ",0,0,"# generated using pymatgen data_CaCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92008800 _cell_length_b 7.09302500 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCl2 _chemical_formula_sum 'Ca2 Cl4' _cell_volume 654.77810959 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.00000000 0.00000000 1.0 Ca Ca1 1 0.50000000 0.50000000 0.00000000 1.0 Cl Cl2 1 0.50000000 0.75000000 0.91795100 1.0 Cl Cl3 1 0.00000000 0.75000000 0.04614800 1.0 Cl Cl4 1 0.50000000 0.25000000 0.08204900 1.0 Cl Cl5 1 0.00000000 0.25000000 0.95385200 1.0 " 131,131,2dm-1650__PF3.cif,0,0,PF3,0,"['P', 'F']","# generated using pymatgen data_PF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94899157 _cell_length_b 7.55385422 _cell_length_c 23.12308300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PF3 _chemical_formula_sum 'P2 F6' _cell_volume 864.43242974 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.04747530 0.00000000 0.00062008 1.0 P P1 1 0.54747530 0.50000000 0.99937992 1.0 F F2 1 0.87042810 0.00000000 0.05827083 1.0 F F3 1 0.24654880 0.84137179 0.01877314 1.0 F F4 1 0.24654880 0.15862821 0.01877314 1.0 F F5 1 0.37042810 0.50000000 0.94173017 1.0 F F6 1 0.74654880 0.65862821 0.98122686 1.0 F F7 1 0.74654880 0.34137179 0.98122686 1.0 ",0,0,"# generated using pymatgen data_PF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94899157 _cell_length_b 7.55385422 _cell_length_c 23.12308300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PF3 _chemical_formula_sum 'P2 F6' _cell_volume 864.43242974 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.04747530 0.00000000 0.00062008 1.0 P P1 1 0.54747530 0.50000000 0.99937992 1.0 F F2 1 0.87042810 0.00000000 0.05827083 1.0 F F3 1 0.24654880 0.84137179 0.01877314 1.0 F F4 1 0.24654880 0.15862821 0.01877314 1.0 F F5 1 0.37042810 0.50000000 0.94173017 1.0 F F6 1 0.74654880 0.65862821 0.98122686 1.0 F F7 1 0.74654880 0.34137179 0.98122686 1.0 " 132,132,loop_01__loop_01__rank_07__eval_gen_loop_01_part009__sample_0292.cif,0,0,ZnF2,0,"['Zn', 'F']","# generated using pymatgen data_ZnF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07334525 _cell_length_b 5.35814999 _cell_length_c 23.05341148 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnF2 _chemical_formula_sum 'Zn2 F4' _cell_volume 379.63078147 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.97679785 0.65879447 0.97491305 1.0 Zn Zn1 1 0.47679785 0.15850651 0.02145863 1.0 F F2 1 0.47679785 0.89717137 0.95217266 1.0 F F3 1 0.97679785 0.92053333 0.04421048 1.0 F F4 1 0.97679785 0.39692781 0.04419984 1.0 F F5 1 0.47679785 0.42087047 0.95218966 1.0 ",0,0,"# generated using pymatgen data_ZnF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07334525 _cell_length_b 5.35814999 _cell_length_c 23.05341148 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnF2 _chemical_formula_sum 'Zn2 F4' _cell_volume 379.63078147 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.97679785 0.65879447 0.97491305 1.0 Zn Zn1 1 0.47679785 0.15850651 0.02145863 1.0 F F2 1 0.47679785 0.89717137 0.95217266 1.0 F F3 1 0.97679785 0.92053333 0.04421048 1.0 F F4 1 0.97679785 0.39692781 0.04419984 1.0 F F5 1 0.47679785 0.42087047 0.95218966 1.0 " 133,133,2dm-1558__GaF.cif,0,0,GaF,0,"['Ga', 'F']","# generated using pymatgen data_GaF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91215883 _cell_length_b 3.91215883 _cell_length_c 22.48503400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaF _chemical_formula_sum 'Ga1 F1' _cell_volume 344.13314657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.33458412 1.0 F F1 1 0.00000000 0.00000000 0.25537988 1.0 ",0,0,"# generated using pymatgen data_GaF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91215883 _cell_length_b 3.91215883 _cell_length_c 22.48503400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaF _chemical_formula_sum 'Ga1 F1' _cell_volume 344.13314657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.33458412 1.0 F F1 1 0.00000000 0.00000000 0.25537988 1.0 " 134,134,loop_05__loop05_bg0p2_rank16__part296__sample_0873.cif,0,0,HoBr3,0,"['Ho', 'Br']","# generated using pymatgen data_HoBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86915554 _cell_length_b 9.06178232 _cell_length_c 24.40524864 _cell_angle_alpha 90.01801861 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoBr3 _chemical_formula_sum 'Ho2 Br6' _cell_volume 855.68324707 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.53962317 0.71652268 0.99753227 1.0 Ho Ho1 1 0.03962317 0.21657488 0.98872388 1.0 Br Br2 1 0.03962317 0.89781953 0.93892830 1.0 Br Br3 1 0.53962317 0.21694145 0.90608628 1.0 Br Br4 1 0.53962317 0.39800163 0.04725725 1.0 Br Br5 1 0.03962317 0.53472357 0.93924020 1.0 Br Br6 1 0.53962317 0.03504007 0.04704122 1.0 Br Br7 1 0.03962317 0.71719435 0.08011878 1.0 ",0,0,"# generated using pymatgen data_HoBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86915554 _cell_length_b 9.06178232 _cell_length_c 24.40524864 _cell_angle_alpha 90.01801861 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoBr3 _chemical_formula_sum 'Ho2 Br6' _cell_volume 855.68324707 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.53962317 0.71652268 0.99753227 1.0 Ho Ho1 1 0.03962317 0.21657488 0.98872388 1.0 Br Br2 1 0.03962317 0.89781953 0.93892830 1.0 Br Br3 1 0.53962317 0.21694145 0.90608628 1.0 Br Br4 1 0.53962317 0.39800163 0.04725725 1.0 Br Br5 1 0.03962317 0.53472357 0.93924020 1.0 Br Br6 1 0.53962317 0.03504007 0.04704122 1.0 Br Br7 1 0.03962317 0.71719435 0.08011878 1.0 " 135,135,loop_01__loop_01__rank_05__eval_gen_loop_01_part034__sample_0525.cif,0,0,YTeCl,0,"['Y', 'Te', 'Cl']","# generated using pymatgen data_YTeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12294495 _cell_length_b 6.07101151 _cell_length_c 25.84334946 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.02714624 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTeCl _chemical_formula_sum 'Y2 Te2 Cl2' _cell_volume 646.87049689 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.03305179 0.47706242 0.57893731 1.0 Y Y1 1 0.53305934 0.97711609 0.67104586 1.0 Te Te2 1 0.53231759 0.47719783 0.66768318 1.0 Te Te3 1 0.03222064 0.97723559 0.58231884 1.0 Cl Cl4 1 0.53282635 0.47793707 0.51423668 1.0 Cl Cl5 1 0.03292517 0.97804045 0.73575134 1.0 ",0,0,"# generated using pymatgen data_YTeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12294495 _cell_length_b 6.07101151 _cell_length_c 25.84334946 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.02714624 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTeCl _chemical_formula_sum 'Y2 Te2 Cl2' _cell_volume 646.87049689 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.03305179 0.47706242 0.57893731 1.0 Y Y1 1 0.53305934 0.97711609 0.67104586 1.0 Te Te2 1 0.53231759 0.47719783 0.66768318 1.0 Te Te3 1 0.03222064 0.97723559 0.58231884 1.0 Cl Cl4 1 0.53282635 0.47793707 0.51423668 1.0 Cl Cl5 1 0.03292517 0.97804045 0.73575134 1.0 " 136,136,2dm-4288__Ca_ClO2_2.cif,0,0,Ca(ClO2)2,0,"['Ca', 'Cl', 'O']","# generated using pymatgen data_Ca(ClO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71361130 _cell_length_b 5.72359597 _cell_length_c 24.26668200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(ClO2)2 _chemical_formula_sum 'Ca2 Cl4 O8' _cell_volume 793.57880479 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.50000000 0.50000000 1.0 Ca Ca1 1 0.50000000 0.00000000 0.50000000 1.0 Cl Cl2 1 0.50000000 0.50000000 0.41197752 1.0 Cl Cl3 1 0.00000000 0.00000000 0.41197752 1.0 Cl Cl4 1 0.50000000 0.50000000 0.58802248 1.0 Cl Cl5 1 0.00000000 0.00000000 0.58802248 1.0 O O6 1 0.33960257 0.66074179 0.44922775 1.0 O O7 1 0.33960257 0.33925921 0.55077225 1.0 O O8 1 0.16039743 0.83925921 0.55077225 1.0 O O9 1 0.66039743 0.66074179 0.55077225 1.0 O O10 1 0.83960257 0.16074179 0.55077225 1.0 O O11 1 0.83960257 0.83925921 0.44922775 1.0 O O12 1 0.16039743 0.16074179 0.44922775 1.0 O O13 1 0.66039743 0.33925921 0.44922775 1.0 ",0,0,"# generated using pymatgen data_Ca(ClO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71361130 _cell_length_b 5.72359597 _cell_length_c 24.26668200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(ClO2)2 _chemical_formula_sum 'Ca2 Cl4 O8' _cell_volume 793.57880479 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.50000000 0.50000000 1.0 Ca Ca1 1 0.50000000 0.00000000 0.50000000 1.0 Cl Cl2 1 0.50000000 0.50000000 0.41197752 1.0 Cl Cl3 1 0.00000000 0.00000000 0.41197752 1.0 Cl Cl4 1 0.50000000 0.50000000 0.58802248 1.0 Cl Cl5 1 0.00000000 0.00000000 0.58802248 1.0 O O6 1 0.33960257 0.66074179 0.44922775 1.0 O O7 1 0.33960257 0.33925921 0.55077225 1.0 O O8 1 0.16039743 0.83925921 0.55077225 1.0 O O9 1 0.66039743 0.66074179 0.55077225 1.0 O O10 1 0.83960257 0.16074179 0.55077225 1.0 O O11 1 0.83960257 0.83925921 0.44922775 1.0 O O12 1 0.16039743 0.16074179 0.44922775 1.0 O O13 1 0.66039743 0.33925921 0.44922775 1.0 " 137,137,2dm-1671__YI3.cif,0,0,YI3,0,"['Y', 'I']","# generated using pymatgen data_YI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15704300 _cell_length_b 9.93050000 _cell_length_c 24.85506000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YI3 _chemical_formula_sum 'Y2 I6' _cell_volume 1026.05454493 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000000 0.50000000 0.63382400 1.0 Y Y1 1 0.00000000 0.00000000 0.62320500 1.0 I I2 1 0.00000000 0.31877200 0.57039900 1.0 I I3 1 0.50000000 0.18122800 0.68663100 1.0 I I4 1 0.50000000 0.00000000 0.53295300 1.0 I I5 1 0.00000000 0.50000000 0.72407600 1.0 I I6 1 0.00000000 0.68122800 0.57039900 1.0 I I7 1 0.50000000 0.81877200 0.68663100 1.0 ",0,0,"# generated using pymatgen data_YI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15704300 _cell_length_b 9.93050000 _cell_length_c 24.85506000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YI3 _chemical_formula_sum 'Y2 I6' _cell_volume 1026.05454493 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000000 0.50000000 0.63382400 1.0 Y Y1 1 0.00000000 0.00000000 0.62320500 1.0 I I2 1 0.00000000 0.31877200 0.57039900 1.0 I I3 1 0.50000000 0.18122800 0.68663100 1.0 I I4 1 0.50000000 0.00000000 0.53295300 1.0 I I5 1 0.00000000 0.50000000 0.72407600 1.0 I I6 1 0.00000000 0.68122800 0.57039900 1.0 I I7 1 0.50000000 0.81877200 0.68663100 1.0 " 138,138,2dm-869__TbI3.cif,0,0,TbI3,0,"['Tb', 'I']","# generated using pymatgen data_TbI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15924152 _cell_length_b 9.99094046 _cell_length_c 23.98067100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbI3 _chemical_formula_sum 'Tb2 I6' _cell_volume 996.51041378 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.50000000 0.54864947 1.0 Tb Tb1 1 0.50000000 0.00000000 0.55501053 1.0 I I2 1 0.50000000 0.68191433 0.61285367 1.0 I I3 1 0.00000000 0.81808567 0.49080733 1.0 I I4 1 0.00000000 0.00000000 0.64842248 1.0 I I5 1 0.50000000 0.50000000 0.45523852 1.0 I I6 1 0.50000000 0.31808567 0.61285367 1.0 I I7 1 0.00000000 0.18191433 0.49080733 1.0 ",0,0,"# generated using pymatgen data_TbI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15924152 _cell_length_b 9.99094046 _cell_length_c 23.98067100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbI3 _chemical_formula_sum 'Tb2 I6' _cell_volume 996.51041378 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.50000000 0.54864947 1.0 Tb Tb1 1 0.50000000 0.00000000 0.55501053 1.0 I I2 1 0.50000000 0.68191433 0.61285367 1.0 I I3 1 0.00000000 0.81808567 0.49080733 1.0 I I4 1 0.00000000 0.00000000 0.64842248 1.0 I I5 1 0.50000000 0.50000000 0.45523852 1.0 I I6 1 0.50000000 0.31808567 0.61285367 1.0 I I7 1 0.00000000 0.18191433 0.49080733 1.0 " 139,139,2dm-4808__PrIO.cif,0,0,PrIO,0,"['Pr', 'I', 'O']","# generated using pymatgen data_PrIO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11025215 _cell_length_b 4.11025215 _cell_length_c 26.20885900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrIO _chemical_formula_sum 'Pr2 I2 O2' _cell_volume 442.77699117 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.50000000 0.00000000 0.54550415 1.0 Pr Pr1 1 0.00000000 0.50000000 0.45449585 1.0 I I2 1 0.00000000 0.50000000 0.61818836 1.0 I I3 1 0.50000000 0.00000000 0.38181164 1.0 O O4 1 0.00000000 0.00000000 0.50000000 1.0 O O5 1 0.50000000 0.50000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_PrIO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11025215 _cell_length_b 4.11025215 _cell_length_c 26.20885900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrIO _chemical_formula_sum 'Pr2 I2 O2' _cell_volume 442.77699117 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.50000000 0.00000000 0.54550415 1.0 Pr Pr1 1 0.00000000 0.50000000 0.45449585 1.0 I I2 1 0.00000000 0.50000000 0.61818836 1.0 I I3 1 0.50000000 0.00000000 0.38181164 1.0 O O4 1 0.00000000 0.00000000 0.50000000 1.0 O O5 1 0.50000000 0.50000000 0.50000000 1.0 " 140,140,2dm-3632__NaGaH4.cif,0,0,NaGaH4,0,"['Na', 'Ga', 'H']","# generated using pymatgen data_NaGaH4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14689073 _cell_length_b 7.06385162 _cell_length_c 22.59197000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaGaH4 _chemical_formula_sum 'Na2 Ga2 H8' _cell_volume 980.95969491 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.32492167 0.75000000 0.50000000 1.0 Na Na1 1 0.67507833 0.25000000 0.50000000 1.0 Ga Ga2 1 0.84113374 0.75000000 0.50000000 1.0 Ga Ga3 1 0.15886626 0.25000000 0.50000000 1.0 H H4 1 0.01052552 0.25000000 0.44227611 1.0 H H5 1 0.98947448 0.75000000 0.55772389 1.0 H H6 1 0.01052552 0.25000000 0.55772389 1.0 H H7 1 0.98947448 0.75000000 0.44227611 1.0 H H8 1 0.67777136 0.57248910 0.50000000 1.0 H H9 1 0.32222864 0.07248910 0.50000000 1.0 H H10 1 0.67777136 0.92751090 0.50000000 1.0 H H11 1 0.32222864 0.42751090 0.50000000 1.0 ",0,0,"# generated using pymatgen data_NaGaH4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14689073 _cell_length_b 7.06385162 _cell_length_c 22.59197000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaGaH4 _chemical_formula_sum 'Na2 Ga2 H8' _cell_volume 980.95969491 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.32492167 0.75000000 0.50000000 1.0 Na Na1 1 0.67507833 0.25000000 0.50000000 1.0 Ga Ga2 1 0.84113374 0.75000000 0.50000000 1.0 Ga Ga3 1 0.15886626 0.25000000 0.50000000 1.0 H H4 1 0.01052552 0.25000000 0.44227611 1.0 H H5 1 0.98947448 0.75000000 0.55772389 1.0 H H6 1 0.01052552 0.25000000 0.55772389 1.0 H H7 1 0.98947448 0.75000000 0.44227611 1.0 H H8 1 0.67777136 0.57248910 0.50000000 1.0 H H9 1 0.32222864 0.07248910 0.50000000 1.0 H H10 1 0.67777136 0.92751090 0.50000000 1.0 H H11 1 0.32222864 0.42751090 0.50000000 1.0 " 141,141,2dm-4080__CuCClO.cif,0,0,CuCClO,0,"['Cu', 'C', 'Cl', 'O']","# generated using pymatgen data_CuCClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64414501 _cell_length_b 5.02245246 _cell_length_c 27.29079300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuCClO _chemical_formula_sum 'Cu2 C2 Cl2 O2' _cell_volume 499.49096888 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.50488213 0.54331900 1.0 Cu Cu1 1 0.00000000 0.00488213 0.45668100 1.0 C C2 1 0.00000000 0.20807150 0.40147901 1.0 C C3 1 0.50000000 0.70807150 0.59852099 1.0 Cl Cl4 1 0.00000000 0.20930156 0.53435715 1.0 Cl Cl5 1 0.50000000 0.70930156 0.46564285 1.0 O O6 1 0.00000000 0.33314381 0.36628831 1.0 O O7 1 0.50000000 0.83314381 0.63371169 1.0 ",0,0,"# generated using pymatgen data_CuCClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64414501 _cell_length_b 5.02245246 _cell_length_c 27.29079300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuCClO _chemical_formula_sum 'Cu2 C2 Cl2 O2' _cell_volume 499.49096888 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.50488213 0.54331900 1.0 Cu Cu1 1 0.00000000 0.00488213 0.45668100 1.0 C C2 1 0.00000000 0.20807150 0.40147901 1.0 C C3 1 0.50000000 0.70807150 0.59852099 1.0 Cl Cl4 1 0.00000000 0.20930156 0.53435715 1.0 Cl Cl5 1 0.50000000 0.70930156 0.46564285 1.0 O O6 1 0.00000000 0.33314381 0.36628831 1.0 O O7 1 0.50000000 0.83314381 0.63371169 1.0 " 142,142,2dm-1425__HgBr2.cif,0,0,HgBr2,0,"['Hg', 'Br']","# generated using pymatgen data_HgBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.24286300 _cell_length_b 8.24286300 _cell_length_c 26.75385000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgBr2 _chemical_formula_sum 'Hg4 Br8' _cell_volume 1817.78473163 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.24752500 0.00000000 0.04629000 1.0 Hg Hg1 1 0.75247500 0.00000000 0.04629000 1.0 Hg Hg2 1 0.00000000 0.75247500 0.92997400 1.0 Hg Hg3 1 0.00000000 0.24752500 0.92997400 1.0 Br Br4 1 0.50000000 0.00000000 0.10975000 1.0 Br Br5 1 0.00000000 0.00000000 0.11086100 1.0 Br Br6 1 0.26412100 0.73587900 0.98813200 1.0 Br Br7 1 0.73587900 0.26412100 0.98813200 1.0 Br Br8 1 0.26412100 0.26412100 0.98813200 1.0 Br Br9 1 0.73587900 0.73587900 0.98813200 1.0 Br Br10 1 0.00000000 0.50000000 0.86651400 1.0 Br Br11 1 0.00000000 0.00000000 0.86540300 1.0 ",0,0,"# generated using pymatgen data_HgBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.24286300 _cell_length_b 8.24286300 _cell_length_c 26.75385000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgBr2 _chemical_formula_sum 'Hg4 Br8' _cell_volume 1817.78473163 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.24752500 0.00000000 0.04629000 1.0 Hg Hg1 1 0.75247500 0.00000000 0.04629000 1.0 Hg Hg2 1 0.00000000 0.75247500 0.92997400 1.0 Hg Hg3 1 0.00000000 0.24752500 0.92997400 1.0 Br Br4 1 0.50000000 0.00000000 0.10975000 1.0 Br Br5 1 0.00000000 0.00000000 0.11086100 1.0 Br Br6 1 0.26412100 0.73587900 0.98813200 1.0 Br Br7 1 0.73587900 0.26412100 0.98813200 1.0 Br Br8 1 0.26412100 0.26412100 0.98813200 1.0 Br Br9 1 0.73587900 0.73587900 0.98813200 1.0 Br Br10 1 0.00000000 0.50000000 0.86651400 1.0 Br Br11 1 0.00000000 0.00000000 0.86540300 1.0 " 143,143,2dm-4669__HgH2NCl.cif,0,0,HgH2NCl,0,"['Hg', 'H', 'N', 'Cl']","# generated using pymatgen data_HgH2NCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31214575 _cell_length_b 6.71010882 _cell_length_c 23.93919038 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgH2NCl _chemical_formula_sum 'Hg2 H4 N2 Cl2' _cell_volume 692.67968916 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 0.00000000 0.50000000 1.0 Hg Hg1 1 0.00000000 0.50000000 0.50000000 1.0 H H2 1 0.80834308 0.75000000 0.41984455 1.0 H H3 1 0.80834308 0.25000000 0.58015545 1.0 H H4 1 0.19165692 0.25000000 0.58015545 1.0 H H5 1 0.19165692 0.75000000 0.41984455 1.0 N N6 1 0.00000000 0.75000000 0.44500914 1.0 N N7 1 0.00000000 0.25000000 0.55499086 1.0 Cl Cl8 1 0.50000000 0.75000000 0.55728612 1.0 Cl Cl9 1 0.50000000 0.25000000 0.44271388 1.0 ",0,0,"# generated using pymatgen data_HgH2NCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31214575 _cell_length_b 6.71010882 _cell_length_c 23.93919038 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgH2NCl _chemical_formula_sum 'Hg2 H4 N2 Cl2' _cell_volume 692.67968916 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 0.00000000 0.50000000 1.0 Hg Hg1 1 0.00000000 0.50000000 0.50000000 1.0 H H2 1 0.80834308 0.75000000 0.41984455 1.0 H H3 1 0.80834308 0.25000000 0.58015545 1.0 H H4 1 0.19165692 0.25000000 0.58015545 1.0 H H5 1 0.19165692 0.75000000 0.41984455 1.0 N N6 1 0.00000000 0.75000000 0.44500914 1.0 N N7 1 0.00000000 0.25000000 0.55499086 1.0 Cl Cl8 1 0.50000000 0.75000000 0.55728612 1.0 Cl Cl9 1 0.50000000 0.25000000 0.44271388 1.0 " 144,144,2dm-2517__As2O3.cif,0,0,As2O3,0,"['As', 'O']","# generated using pymatgen data_As2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89638400 _cell_length_b 13.58315800 _cell_length_c 21.15787400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural As2O3 _chemical_formula_sum 'As4 O6' _cell_volume 832.39395697 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.50048900 0.12278600 0.38946600 1.0 As As1 1 0.99951100 0.62278600 0.34469900 1.0 As As2 1 0.49951100 0.87721400 0.38946600 1.0 As As3 1 0.00048900 0.37721400 0.34469900 1.0 O O4 1 0.99948100 0.83487200 0.34176900 1.0 O O5 1 0.49948100 0.66512800 0.39239700 1.0 O O6 1 0.00000000 0.50000000 0.37796200 1.0 O O7 1 0.50051900 0.33487200 0.39239700 1.0 O O8 1 0.50000000 0.00000000 0.35620400 1.0 O O9 1 0.00051900 0.16512800 0.34176900 1.0 ",0,0,"# generated using pymatgen data_As2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89638400 _cell_length_b 13.58315800 _cell_length_c 21.15787400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural As2O3 _chemical_formula_sum 'As4 O6' _cell_volume 832.39395697 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.50048900 0.12278600 0.38946600 1.0 As As1 1 0.99951100 0.62278600 0.34469900 1.0 As As2 1 0.49951100 0.87721400 0.38946600 1.0 As As3 1 0.00048900 0.37721400 0.34469900 1.0 O O4 1 0.99948100 0.83487200 0.34176900 1.0 O O5 1 0.49948100 0.66512800 0.39239700 1.0 O O6 1 0.00000000 0.50000000 0.37796200 1.0 O O7 1 0.50051900 0.33487200 0.39239700 1.0 O O8 1 0.50000000 0.00000000 0.35620400 1.0 O O9 1 0.00051900 0.16512800 0.34176900 1.0 " 145,145,2dm-3625__PbBrF.cif,0,0,PbBrF,0,"['Pb', 'Br', 'F']","# generated using pymatgen data_PbBrF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07129596 _cell_length_b 4.07129596 _cell_length_c 25.47024500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbBrF _chemical_formula_sum 'Pb2 Br2 F2' _cell_volume 422.18079271 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.50000000 0.00000000 0.56010778 1.0 Pb Pb1 1 0.00000000 0.50000000 0.43989222 1.0 Br Br2 1 0.00000000 0.50000000 0.61385553 1.0 Br Br3 1 0.50000000 0.00000000 0.38614447 1.0 F F4 1 0.50000000 0.50000000 0.50000000 1.0 F F5 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_PbBrF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07129596 _cell_length_b 4.07129596 _cell_length_c 25.47024500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbBrF _chemical_formula_sum 'Pb2 Br2 F2' _cell_volume 422.18079271 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.50000000 0.00000000 0.56010778 1.0 Pb Pb1 1 0.00000000 0.50000000 0.43989222 1.0 Br Br2 1 0.00000000 0.50000000 0.61385553 1.0 Br Br3 1 0.50000000 0.00000000 0.38614447 1.0 F F4 1 0.50000000 0.50000000 0.50000000 1.0 F F5 1 0.00000000 0.00000000 0.50000000 1.0 " 146,146,2dm-3639__GeAsSe.cif,0,0,GeAsSe,0,"['Ge', 'As', 'Se']","# generated using pymatgen data_GeAsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11377838 _cell_length_b 10.37813187 _cell_length_c 23.38965100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeAsSe _chemical_formula_sum 'Ge4 As4 Se4' _cell_volume 1241.32307672 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.50000000 0.75000000 0.50905084 1.0 Ge Ge1 1 0.50000000 0.25000000 0.49094916 1.0 Ge Ge2 1 0.95341549 0.50000000 0.50000000 1.0 Ge Ge3 1 0.04658451 0.00000000 0.50000000 1.0 As As4 1 0.17230676 0.33560471 0.56125219 1.0 As As5 1 0.17230676 0.66439529 0.43874781 1.0 As As6 1 0.82769324 0.83560471 0.43874781 1.0 As As7 1 0.82769324 0.16439529 0.56125219 1.0 Se Se8 1 0.32442183 0.90817129 0.57273012 1.0 Se Se9 1 0.32442183 0.09182871 0.42726988 1.0 Se Se10 1 0.67557817 0.40817129 0.42726988 1.0 Se Se11 1 0.67557817 0.59182871 0.57273012 1.0 ",0,0,"# generated using pymatgen data_GeAsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11377838 _cell_length_b 10.37813187 _cell_length_c 23.38965100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeAsSe _chemical_formula_sum 'Ge4 As4 Se4' _cell_volume 1241.32307672 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.50000000 0.75000000 0.50905084 1.0 Ge Ge1 1 0.50000000 0.25000000 0.49094916 1.0 Ge Ge2 1 0.95341549 0.50000000 0.50000000 1.0 Ge Ge3 1 0.04658451 0.00000000 0.50000000 1.0 As As4 1 0.17230676 0.33560471 0.56125219 1.0 As As5 1 0.17230676 0.66439529 0.43874781 1.0 As As6 1 0.82769324 0.83560471 0.43874781 1.0 As As7 1 0.82769324 0.16439529 0.56125219 1.0 Se Se8 1 0.32442183 0.90817129 0.57273012 1.0 Se Se9 1 0.32442183 0.09182871 0.42726988 1.0 Se Se10 1 0.67557817 0.40817129 0.42726988 1.0 Se Se11 1 0.67557817 0.59182871 0.57273012 1.0 " 147,147,2dm-4244__ScBrO.cif,0,0,ScBrO,0,"['Sc', 'Br', 'O']","# generated using pymatgen data_ScBrO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60880006 _cell_length_b 3.60880006 _cell_length_c 25.32761750 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBrO _chemical_formula_sum 'Sc2 Br2 O2' _cell_volume 329.85265298 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.50000000 0.45871927 1.0 Sc Sc1 1 0.50000000 0.00000000 0.54128073 1.0 Br Br2 1 0.00000000 0.50000000 0.60664586 1.0 Br Br3 1 0.50000000 0.00000000 0.39335414 1.0 O O4 1 0.50000000 0.50000000 0.50000000 1.0 O O5 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_ScBrO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60880006 _cell_length_b 3.60880006 _cell_length_c 25.32761750 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBrO _chemical_formula_sum 'Sc2 Br2 O2' _cell_volume 329.85265298 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.50000000 0.45871927 1.0 Sc Sc1 1 0.50000000 0.00000000 0.54128073 1.0 Br Br2 1 0.00000000 0.50000000 0.60664586 1.0 Br Br3 1 0.50000000 0.00000000 0.39335414 1.0 O O4 1 0.50000000 0.50000000 0.50000000 1.0 O O5 1 0.00000000 0.00000000 0.50000000 1.0 " 148,148,2dm-4375__LuSBr.cif,0,0,LuSBr,0,"['Lu', 'S', 'Br']","# generated using pymatgen data_LuSBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93530837 _cell_length_b 5.52513848 _cell_length_c 26.04158400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuSBr _chemical_formula_sum 'Lu2 S2 Br2' _cell_volume 566.22538241 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.50000000 0.00000000 0.43888789 1.0 Lu Lu1 1 0.00000000 0.50000000 0.56111211 1.0 S S2 1 0.50000000 0.50000000 0.61636657 1.0 S S3 1 0.00000000 0.00000000 0.38363343 1.0 Br Br4 1 0.00000000 0.00000000 0.53001341 1.0 Br Br5 1 0.50000000 0.50000000 0.46998659 1.0 ",0,0,"# generated using pymatgen data_LuSBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93530837 _cell_length_b 5.52513848 _cell_length_c 26.04158400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuSBr _chemical_formula_sum 'Lu2 S2 Br2' _cell_volume 566.22538241 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.50000000 0.00000000 0.43888789 1.0 Lu Lu1 1 0.00000000 0.50000000 0.56111211 1.0 S S2 1 0.50000000 0.50000000 0.61636657 1.0 S S3 1 0.00000000 0.00000000 0.38363343 1.0 Br Br4 1 0.00000000 0.00000000 0.53001341 1.0 Br Br5 1 0.50000000 0.50000000 0.46998659 1.0 " 149,149,2dm-6028__SnS2.cif,0,0,SnS2,0,"['Sn', 'S']","# generated using pymatgen data_SnS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75894804 _cell_length_b 3.75894804 _cell_length_c 22.85545700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnS2 _chemical_formula_sum 'Sn1 S2' _cell_volume 322.94053062 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.50000000 1.0 S S1 1 0.50000000 0.00000000 0.56786757 1.0 S S2 1 0.00000000 0.50000000 0.43213243 1.0 ",0,0,"# generated using pymatgen data_SnS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75894804 _cell_length_b 3.75894804 _cell_length_c 22.85545700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnS2 _chemical_formula_sum 'Sn1 S2' _cell_volume 322.94053062 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.50000000 1.0 S S1 1 0.50000000 0.00000000 0.56786757 1.0 S S2 1 0.00000000 0.50000000 0.43213243 1.0 " 150,150,2dm-2132__AlAs.cif,0,0,AlAs,0,"['Al', 'As']","# generated using pymatgen data_AlAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.05459496 _cell_length_b 8.05459496 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlAs _chemical_formula_sum 'Al4 As4' _cell_volume 1297.52999939 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.35947845 0.14052155 0.60671600 1.0 Al Al1 1 0.14052155 0.64052155 0.60671600 1.0 Al Al2 1 0.85947845 0.35947845 0.60671600 1.0 Al Al3 1 0.64052155 0.85947845 0.60671600 1.0 As As4 1 0.15469729 0.34530271 0.60671600 1.0 As As5 1 0.84530271 0.65469729 0.60671600 1.0 As As6 1 0.65469729 0.15469729 0.60671600 1.0 As As7 1 0.34530271 0.84530271 0.60671600 1.0 ",0,0,"# generated using pymatgen data_AlAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.05459496 _cell_length_b 8.05459496 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlAs _chemical_formula_sum 'Al4 As4' _cell_volume 1297.52999939 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.35947845 0.14052155 0.60671600 1.0 Al Al1 1 0.14052155 0.64052155 0.60671600 1.0 Al Al2 1 0.85947845 0.35947845 0.60671600 1.0 Al Al3 1 0.64052155 0.85947845 0.60671600 1.0 As As4 1 0.15469729 0.34530271 0.60671600 1.0 As As5 1 0.84530271 0.65469729 0.60671600 1.0 As As6 1 0.65469729 0.15469729 0.60671600 1.0 As As7 1 0.34530271 0.84530271 0.60671600 1.0 " 151,151,2dm-4675__CdHgAsBr.cif,0,0,CdHgAsBr,0,"['Cd', 'Hg', 'As', 'Br']","# generated using pymatgen data_CdHgAsBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73040678 _cell_length_b 10.98400170 _cell_length_c 29.69851600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdHgAsBr _chemical_formula_sum 'Cd4 Hg4 As4 Br4' _cell_volume 1543.09913771 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.50000000 0.58049303 0.40238354 1.0 Cd Cd1 1 0.50000000 0.91950697 0.40238354 1.0 Cd Cd2 1 0.50000000 0.41950697 0.59761646 1.0 Cd Cd3 1 0.50000000 0.08049303 0.59761646 1.0 Hg Hg4 1 0.00000000 0.25000000 0.41339312 1.0 Hg Hg5 1 0.00000000 0.75000000 0.58660688 1.0 Hg Hg6 1 0.00000000 0.00000000 0.50000000 1.0 Hg Hg7 1 0.00000000 0.50000000 0.50000000 1.0 As As8 1 0.00000000 0.48038643 0.41424144 1.0 As As9 1 0.00000000 0.51961357 0.58575856 1.0 As As10 1 0.00000000 0.01961357 0.41424144 1.0 As As11 1 0.00000000 0.98038643 0.58575856 1.0 Br Br12 1 0.50000000 0.25000000 0.66270540 1.0 Br Br13 1 0.50000000 0.75000000 0.33729460 1.0 Br Br14 1 0.50000000 0.75000000 0.47565124 1.0 Br Br15 1 0.50000000 0.25000000 0.52434876 1.0 ",0,0,"# generated using pymatgen data_CdHgAsBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73040678 _cell_length_b 10.98400170 _cell_length_c 29.69851600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdHgAsBr _chemical_formula_sum 'Cd4 Hg4 As4 Br4' _cell_volume 1543.09913771 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.50000000 0.58049303 0.40238354 1.0 Cd Cd1 1 0.50000000 0.91950697 0.40238354 1.0 Cd Cd2 1 0.50000000 0.41950697 0.59761646 1.0 Cd Cd3 1 0.50000000 0.08049303 0.59761646 1.0 Hg Hg4 1 0.00000000 0.25000000 0.41339312 1.0 Hg Hg5 1 0.00000000 0.75000000 0.58660688 1.0 Hg Hg6 1 0.00000000 0.00000000 0.50000000 1.0 Hg Hg7 1 0.00000000 0.50000000 0.50000000 1.0 As As8 1 0.00000000 0.48038643 0.41424144 1.0 As As9 1 0.00000000 0.51961357 0.58575856 1.0 As As10 1 0.00000000 0.01961357 0.41424144 1.0 As As11 1 0.00000000 0.98038643 0.58575856 1.0 Br Br12 1 0.50000000 0.25000000 0.66270540 1.0 Br Br13 1 0.50000000 0.75000000 0.33729460 1.0 Br Br14 1 0.50000000 0.75000000 0.47565124 1.0 Br Br15 1 0.50000000 0.25000000 0.52434876 1.0 " 152,152,2dm-117__SiSe.cif,0,0,SiSe,0,"['Si', 'Se']","# generated using pymatgen data_SiSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49220900 _cell_length_b 5.78026800 _cell_length_c 22.22504400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiSe _chemical_formula_sum 'Si2 Se2' _cell_volume 448.63260307 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.50927000 1.0 Si Si1 1 0.50000000 0.50000000 0.58018400 1.0 Se Se2 1 0.50000000 0.00000000 0.58606600 1.0 Se Se3 1 0.00000000 0.50000000 0.50338700 1.0 ",0,0,"# generated using pymatgen data_SiSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49220900 _cell_length_b 5.78026800 _cell_length_c 22.22504400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiSe _chemical_formula_sum 'Si2 Se2' _cell_volume 448.63260307 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.50927000 1.0 Si Si1 1 0.50000000 0.50000000 0.58018400 1.0 Se Se2 1 0.50000000 0.00000000 0.58606600 1.0 Se Se3 1 0.00000000 0.50000000 0.50338700 1.0 " 153,153,2dm-4218__TaAsO4.cif,0,0,TaAsO4,0,"['Ta', 'As', 'O']","# generated using pymatgen data_TaAsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84964840 _cell_length_b 5.88931252 _cell_length_c 29.38599700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAsO4 _chemical_formula_sum 'Ta2 As2 O8' _cell_volume 666.23293311 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.50000000 0.81145304 0.45871552 1.0 Ta Ta1 1 0.50000000 0.31145304 0.54128448 1.0 As As2 1 0.50000000 0.79741352 0.35796429 1.0 As As3 1 0.50000000 0.29741352 0.64203571 1.0 O O4 1 0.00000000 0.32027591 0.54959495 1.0 O O5 1 0.50000000 0.58491722 0.39760453 1.0 O O6 1 0.50000000 0.01907959 0.39577205 1.0 O O7 1 0.50000000 0.55166172 0.49756946 1.0 O O8 1 0.50000000 0.05166172 0.50243054 1.0 O O9 1 0.50000000 0.51907959 0.60422795 1.0 O O10 1 0.50000000 0.08491722 0.60239547 1.0 O O11 1 0.00000000 0.82027591 0.45040505 1.0 ",0,0,"# generated using pymatgen data_TaAsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84964840 _cell_length_b 5.88931252 _cell_length_c 29.38599700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAsO4 _chemical_formula_sum 'Ta2 As2 O8' _cell_volume 666.23293311 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.50000000 0.81145304 0.45871552 1.0 Ta Ta1 1 0.50000000 0.31145304 0.54128448 1.0 As As2 1 0.50000000 0.79741352 0.35796429 1.0 As As3 1 0.50000000 0.29741352 0.64203571 1.0 O O4 1 0.00000000 0.32027591 0.54959495 1.0 O O5 1 0.50000000 0.58491722 0.39760453 1.0 O O6 1 0.50000000 0.01907959 0.39577205 1.0 O O7 1 0.50000000 0.55166172 0.49756946 1.0 O O8 1 0.50000000 0.05166172 0.50243054 1.0 O O9 1 0.50000000 0.51907959 0.60422795 1.0 O O10 1 0.50000000 0.08491722 0.60239547 1.0 O O11 1 0.00000000 0.82027591 0.45040505 1.0 " 154,154,2dm-1127__BiCl3.cif,0,0,BiCl3,0,"['Bi', 'Cl']","# generated using pymatgen data_BiCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93376165 _cell_length_b 8.57890962 _cell_length_c 23.12308300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiCl3 _chemical_formula_sum 'Bi2 Cl6' _cell_volume 780.34359969 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.22840066 0.00000000 0.00717730 1.0 Bi Bi1 1 0.72840066 0.50000000 0.99282270 1.0 Cl Cl2 1 0.72759976 0.00000000 0.08909148 1.0 Cl Cl3 1 0.22750029 0.68623472 0.05576016 1.0 Cl Cl4 1 0.22750029 0.31376528 0.05576016 1.0 Cl Cl5 1 0.22759976 0.50000000 0.91090952 1.0 Cl Cl6 1 0.72750029 0.81376528 0.94423984 1.0 Cl Cl7 1 0.72750029 0.18623472 0.94423984 1.0 ",0,0,"# generated using pymatgen data_BiCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93376165 _cell_length_b 8.57890962 _cell_length_c 23.12308300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiCl3 _chemical_formula_sum 'Bi2 Cl6' _cell_volume 780.34359969 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.22840066 0.00000000 0.00717730 1.0 Bi Bi1 1 0.72840066 0.50000000 0.99282270 1.0 Cl Cl2 1 0.72759976 0.00000000 0.08909148 1.0 Cl Cl3 1 0.22750029 0.68623472 0.05576016 1.0 Cl Cl4 1 0.22750029 0.31376528 0.05576016 1.0 Cl Cl5 1 0.22759976 0.50000000 0.91090952 1.0 Cl Cl6 1 0.72750029 0.81376528 0.94423984 1.0 Cl Cl7 1 0.72750029 0.18623472 0.94423984 1.0 " 155,155,2dm-4968__SmIO.cif,0,0,SmIO,0,"['Sm', 'I', 'O']","# generated using pymatgen data_SmIO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02142473 _cell_length_b 4.02142473 _cell_length_c 26.15009100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmIO _chemical_formula_sum 'Sm2 I2 O2' _cell_volume 422.89552850 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.50000000 0.00000000 0.45587263 1.0 Sm Sm1 1 0.00000000 0.50000000 0.54412737 1.0 I I2 1 0.50000000 0.00000000 0.61689265 1.0 I I3 1 0.00000000 0.50000000 0.38310735 1.0 O O4 1 0.00000000 0.00000000 0.50000000 1.0 O O5 1 0.50000000 0.50000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_SmIO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02142473 _cell_length_b 4.02142473 _cell_length_c 26.15009100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmIO _chemical_formula_sum 'Sm2 I2 O2' _cell_volume 422.89552850 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.50000000 0.00000000 0.45587263 1.0 Sm Sm1 1 0.00000000 0.50000000 0.54412737 1.0 I I2 1 0.50000000 0.00000000 0.61689265 1.0 I I3 1 0.00000000 0.50000000 0.38310735 1.0 O O4 1 0.00000000 0.00000000 0.50000000 1.0 O O5 1 0.50000000 0.50000000 0.50000000 1.0 " 156,156,2dm-346__GaCl.cif,0,0,GaCl,0,"['Ga', 'Cl']","# generated using pymatgen data_GaCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90569800 _cell_length_b 5.95803540 _cell_length_c 23.09400100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCl _chemical_formula_sum 'Ga4 Cl4' _cell_volume 812.59378097 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.75000000 0.49267396 0.06825336 1.0 Ga Ga1 1 0.25000000 0.50732604 0.93174664 1.0 Ga Ga2 1 0.75000000 0.99267396 0.93174664 1.0 Ga Ga3 1 0.25000000 0.00732604 0.06825336 1.0 Cl Cl4 1 0.75000000 0.46620458 0.95229739 1.0 Cl Cl5 1 0.25000000 0.53379542 0.04770261 1.0 Cl Cl6 1 0.75000000 0.96620458 0.04770261 1.0 Cl Cl7 1 0.25000000 0.03379542 0.95229739 1.0 ",0,0,"# generated using pymatgen data_GaCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90569800 _cell_length_b 5.95803540 _cell_length_c 23.09400100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCl _chemical_formula_sum 'Ga4 Cl4' _cell_volume 812.59378097 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.75000000 0.49267396 0.06825336 1.0 Ga Ga1 1 0.25000000 0.50732604 0.93174664 1.0 Ga Ga2 1 0.75000000 0.99267396 0.93174664 1.0 Ga Ga3 1 0.25000000 0.00732604 0.06825336 1.0 Cl Cl4 1 0.75000000 0.46620458 0.95229739 1.0 Cl Cl5 1 0.25000000 0.53379542 0.04770261 1.0 Cl Cl6 1 0.75000000 0.96620458 0.04770261 1.0 Cl Cl7 1 0.25000000 0.03379542 0.95229739 1.0 " 157,157,2dm-5381__BaH4O3.cif,0,0,BaH4O3,0,"['Ba', 'H', 'O']","# generated using pymatgen data_BaH4O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88892679 _cell_length_b 5.68510291 _cell_length_c 26.50564500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaH4O3 _chemical_formula_sum 'Ba2 H8 O6' _cell_volume 586.01195380 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.95542731 0.81447901 0.44724033 1.0 Ba Ba1 1 0.95506769 0.31447901 0.55275967 1.0 H H2 1 0.15915392 0.87190012 0.59797817 1.0 H H3 1 0.74977604 0.87248626 0.59800361 1.0 H H4 1 0.75134108 0.37190012 0.40202183 1.0 H H5 1 0.16071896 0.37248626 0.40199639 1.0 H H6 1 0.45688299 0.59951073 0.35114519 1.0 H H7 1 0.45361201 0.09951073 0.64885481 1.0 H H8 1 0.45506417 0.41786382 0.47807965 1.0 H H9 1 0.45543083 0.91786382 0.52192035 1.0 O O10 1 0.95423312 0.78179725 0.58455754 1.0 O O11 1 0.95626088 0.28179725 0.41544246 1.0 O O12 1 0.45566718 0.58607762 0.38778975 1.0 O O13 1 0.45482782 0.08607762 0.61221025 1.0 O O14 1 0.45487561 0.55925218 0.49928920 1.0 O O15 1 0.45561939 0.05925218 0.50071080 1.0 ",0,0,"# generated using pymatgen data_BaH4O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88892679 _cell_length_b 5.68510291 _cell_length_c 26.50564500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaH4O3 _chemical_formula_sum 'Ba2 H8 O6' _cell_volume 586.01195380 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.95542731 0.81447901 0.44724033 1.0 Ba Ba1 1 0.95506769 0.31447901 0.55275967 1.0 H H2 1 0.15915392 0.87190012 0.59797817 1.0 H H3 1 0.74977604 0.87248626 0.59800361 1.0 H H4 1 0.75134108 0.37190012 0.40202183 1.0 H H5 1 0.16071896 0.37248626 0.40199639 1.0 H H6 1 0.45688299 0.59951073 0.35114519 1.0 H H7 1 0.45361201 0.09951073 0.64885481 1.0 H H8 1 0.45506417 0.41786382 0.47807965 1.0 H H9 1 0.45543083 0.91786382 0.52192035 1.0 O O10 1 0.95423312 0.78179725 0.58455754 1.0 O O11 1 0.95626088 0.28179725 0.41544246 1.0 O O12 1 0.45566718 0.58607762 0.38778975 1.0 O O13 1 0.45482782 0.08607762 0.61221025 1.0 O O14 1 0.45487561 0.55925218 0.49928920 1.0 O O15 1 0.45561939 0.05925218 0.50071080 1.0 " 158,158,loop_07__loop07_rank02__eval_gen_loop_07_part397__sample_0332.cif,0,0,Er2TeSeCl2,0,"['Er', 'Te', 'Se', 'Cl']","# generated using pymatgen data_Er2TeSeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01902758 _cell_length_b 5.83765158 _cell_length_c 25.58190536 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2TeSeCl2 _chemical_formula_sum 'Er2 Te1 Se1 Cl2' _cell_volume 600.19454648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.75094740 0.91677356 0.90468102 1.0 Er Er1 1 0.25094160 0.41677356 0.81635699 1.0 Te Te2 1 0.25163371 0.91677356 0.81554208 1.0 Se Se3 1 0.75131102 0.41677356 0.89566082 1.0 Cl Cl4 1 0.25114523 0.91677356 0.97048913 1.0 Cl Cl5 1 0.75105230 0.41677356 0.74931068 1.0 ",0,0,"# generated using pymatgen data_Er2TeSeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01902758 _cell_length_b 5.83765158 _cell_length_c 25.58190536 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2TeSeCl2 _chemical_formula_sum 'Er2 Te1 Se1 Cl2' _cell_volume 600.19454648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.75094740 0.91677356 0.90468102 1.0 Er Er1 1 0.25094160 0.41677356 0.81635699 1.0 Te Te2 1 0.25163371 0.91677356 0.81554208 1.0 Se Se3 1 0.75131102 0.41677356 0.89566082 1.0 Cl Cl4 1 0.25114523 0.91677356 0.97048913 1.0 Cl Cl5 1 0.75105230 0.41677356 0.74931068 1.0 " 159,159,2dm-5308__Nb2Ge2O7.cif,0,0,Nb2Ge2O7,0,"['Nb', 'Ge', 'O']","# generated using pymatgen data_Nb2Ge2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95325259 _cell_length_b 5.74139965 _cell_length_c 35.32176900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Ge2O7 _chemical_formula_sum 'Nb4 Ge4 O14' _cell_volume 801.70536260 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.50000000 0.00230391 0.45761597 1.0 Nb Nb1 1 0.50000000 0.47487235 0.37802587 1.0 Nb Nb2 1 0.50000000 0.97487235 0.62197413 1.0 Nb Nb3 1 0.50000000 0.50230391 0.54238403 1.0 Ge Ge4 1 0.50000000 0.50777053 0.29846259 1.0 Ge Ge5 1 0.00000000 0.55982051 0.44967874 1.0 Ge Ge6 1 0.00000000 0.05982051 0.55032126 1.0 Ge Ge7 1 0.50000000 0.00777053 0.70153741 1.0 O O8 1 0.50000000 0.23024578 0.49466658 1.0 O O9 1 0.50000000 0.18344771 0.41369958 1.0 O O10 1 0.50000000 0.66176813 0.42875965 1.0 O O11 1 0.50000000 0.26811991 0.33298725 1.0 O O12 1 0.50000000 0.71529211 0.33851826 1.0 O O13 1 0.00000000 0.41023787 0.54291057 1.0 O O14 1 0.00000000 0.99654118 0.61139384 1.0 O O15 1 0.00000000 0.91023787 0.45708943 1.0 O O16 1 0.00000000 0.49654118 0.38860616 1.0 O O17 1 0.50000000 0.21529211 0.66148174 1.0 O O18 1 0.50000000 0.68344771 0.58630042 1.0 O O19 1 0.50000000 0.73024578 0.50533342 1.0 O O20 1 0.50000000 0.76811991 0.66701275 1.0 O O21 1 0.50000000 0.16176813 0.57124035 1.0 ",0,0,"# generated using pymatgen data_Nb2Ge2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95325259 _cell_length_b 5.74139965 _cell_length_c 35.32176900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Ge2O7 _chemical_formula_sum 'Nb4 Ge4 O14' _cell_volume 801.70536260 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.50000000 0.00230391 0.45761597 1.0 Nb Nb1 1 0.50000000 0.47487235 0.37802587 1.0 Nb Nb2 1 0.50000000 0.97487235 0.62197413 1.0 Nb Nb3 1 0.50000000 0.50230391 0.54238403 1.0 Ge Ge4 1 0.50000000 0.50777053 0.29846259 1.0 Ge Ge5 1 0.00000000 0.55982051 0.44967874 1.0 Ge Ge6 1 0.00000000 0.05982051 0.55032126 1.0 Ge Ge7 1 0.50000000 0.00777053 0.70153741 1.0 O O8 1 0.50000000 0.23024578 0.49466658 1.0 O O9 1 0.50000000 0.18344771 0.41369958 1.0 O O10 1 0.50000000 0.66176813 0.42875965 1.0 O O11 1 0.50000000 0.26811991 0.33298725 1.0 O O12 1 0.50000000 0.71529211 0.33851826 1.0 O O13 1 0.00000000 0.41023787 0.54291057 1.0 O O14 1 0.00000000 0.99654118 0.61139384 1.0 O O15 1 0.00000000 0.91023787 0.45708943 1.0 O O16 1 0.00000000 0.49654118 0.38860616 1.0 O O17 1 0.50000000 0.21529211 0.66148174 1.0 O O18 1 0.50000000 0.68344771 0.58630042 1.0 O O19 1 0.50000000 0.73024578 0.50533342 1.0 O O20 1 0.50000000 0.76811991 0.66701275 1.0 O O21 1 0.50000000 0.16176813 0.57124035 1.0 " 160,160,2dm-3678__BiClO.cif,0,0,BiClO,0,"['Bi', 'Cl', 'O']","# generated using pymatgen data_BiClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88501226 _cell_length_b 3.88501226 _cell_length_c 25.29977400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiClO _chemical_formula_sum 'Bi2 Cl2 O2' _cell_volume 381.85759150 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.50000000 0.00000000 0.55099893 1.0 Bi Bi1 1 0.00000000 0.50000000 0.44900107 1.0 Cl Cl2 1 0.00000000 0.50000000 0.60562369 1.0 Cl Cl3 1 0.50000000 0.00000000 0.39437631 1.0 O O4 1 0.00000000 0.00000000 0.50000000 1.0 O O5 1 0.50000000 0.50000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_BiClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88501226 _cell_length_b 3.88501226 _cell_length_c 25.29977400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiClO _chemical_formula_sum 'Bi2 Cl2 O2' _cell_volume 381.85759150 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.50000000 0.00000000 0.55099893 1.0 Bi Bi1 1 0.00000000 0.50000000 0.44900107 1.0 Cl Cl2 1 0.00000000 0.50000000 0.60562369 1.0 Cl Cl3 1 0.50000000 0.00000000 0.39437631 1.0 O O4 1 0.00000000 0.00000000 0.50000000 1.0 O O5 1 0.50000000 0.50000000 0.50000000 1.0 " 161,161,2dm-3672__SrH4O3.cif,0,0,SrH4O3,0,"['Sr', 'H', 'O']","# generated using pymatgen data_SrH4O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58850245 _cell_length_b 6.61198471 _cell_length_c 25.81529300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrH4O3 _chemical_formula_sum 'Sr2 H8 O6' _cell_volume 612.52264084 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.73069954 0.47168805 1.0 Sr Sr1 1 0.50000000 0.23069954 0.52831195 1.0 H H2 1 0.00000000 0.58077474 0.55323715 1.0 H H3 1 0.00000000 0.08077474 0.44676285 1.0 H H4 1 0.00000000 0.66323730 0.36873802 1.0 H H5 1 0.00000000 0.16323730 0.63126198 1.0 H H6 1 0.71708546 0.91379840 0.58771888 1.0 H H7 1 0.28291454 0.41379840 0.41228112 1.0 H H8 1 0.71708546 0.41379840 0.41228112 1.0 H H9 1 0.28291454 0.91379840 0.58771888 1.0 O O10 1 0.50000000 0.83263745 0.57389765 1.0 O O11 1 0.00000000 0.01396578 0.48061150 1.0 O O12 1 0.00000000 0.61988840 0.40478918 1.0 O O13 1 0.00000000 0.11988840 0.59521082 1.0 O O14 1 0.50000000 0.33263745 0.42610235 1.0 O O15 1 0.00000000 0.51396578 0.51938850 1.0 ",0,0,"# generated using pymatgen data_SrH4O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58850245 _cell_length_b 6.61198471 _cell_length_c 25.81529300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrH4O3 _chemical_formula_sum 'Sr2 H8 O6' _cell_volume 612.52264084 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.73069954 0.47168805 1.0 Sr Sr1 1 0.50000000 0.23069954 0.52831195 1.0 H H2 1 0.00000000 0.58077474 0.55323715 1.0 H H3 1 0.00000000 0.08077474 0.44676285 1.0 H H4 1 0.00000000 0.66323730 0.36873802 1.0 H H5 1 0.00000000 0.16323730 0.63126198 1.0 H H6 1 0.71708546 0.91379840 0.58771888 1.0 H H7 1 0.28291454 0.41379840 0.41228112 1.0 H H8 1 0.71708546 0.41379840 0.41228112 1.0 H H9 1 0.28291454 0.91379840 0.58771888 1.0 O O10 1 0.50000000 0.83263745 0.57389765 1.0 O O11 1 0.00000000 0.01396578 0.48061150 1.0 O O12 1 0.00000000 0.61988840 0.40478918 1.0 O O13 1 0.00000000 0.11988840 0.59521082 1.0 O O14 1 0.50000000 0.33263745 0.42610235 1.0 O O15 1 0.00000000 0.51396578 0.51938850 1.0 " 162,162,2dm-2591__MgBr2.cif,0,0,MgBr2,0,"['Mg', 'Br']","# generated using pymatgen data_MgBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83902415 _cell_length_b 6.58155224 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBr2 _chemical_formula_sum 'Mg2 Br4' _cell_volume 594.99870666 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50000000 0.00000000 0.00000000 1.0 Mg Mg1 1 0.50000000 0.50000000 0.00000000 1.0 Br Br2 1 0.50000000 0.75000000 0.91819702 1.0 Br Br3 1 0.00000000 0.75000000 0.05252413 1.0 Br Br4 1 0.50000000 0.25000000 0.08180298 1.0 Br Br5 1 0.00000000 0.25000000 0.94747587 1.0 ",0,0,"# generated using pymatgen data_MgBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83902415 _cell_length_b 6.58155224 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBr2 _chemical_formula_sum 'Mg2 Br4' _cell_volume 594.99870666 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50000000 0.00000000 0.00000000 1.0 Mg Mg1 1 0.50000000 0.50000000 0.00000000 1.0 Br Br2 1 0.50000000 0.75000000 0.91819702 1.0 Br Br3 1 0.00000000 0.75000000 0.05252413 1.0 Br Br4 1 0.50000000 0.25000000 0.08180298 1.0 Br Br5 1 0.00000000 0.25000000 0.94747587 1.0 " 163,163,2dm-3517__CuBr.cif,0,0,CuBr,0,"['Cu', 'Br']","# generated using pymatgen data_CuBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81995058 _cell_length_b 3.81995058 _cell_length_c 23.17259700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuBr _chemical_formula_sum 'Cu2 Br2' _cell_volume 338.13505527 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.50000000 0.50000000 1.0 Cu Cu1 1 0.00000000 0.00000000 0.50000000 1.0 Br Br2 1 0.00000000 0.50000000 0.42815598 1.0 Br Br3 1 0.50000000 0.00000000 0.57184402 1.0 ",0,0,"# generated using pymatgen data_CuBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81995058 _cell_length_b 3.81995058 _cell_length_c 23.17259700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuBr _chemical_formula_sum 'Cu2 Br2' _cell_volume 338.13505527 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.50000000 0.50000000 1.0 Cu Cu1 1 0.00000000 0.00000000 0.50000000 1.0 Br Br2 1 0.00000000 0.50000000 0.42815598 1.0 Br Br3 1 0.50000000 0.00000000 0.57184402 1.0 " 164,164,2dm-3538__ZrIN.cif,0,0,ZrIN,0,"['Zr', 'I', 'N']","# generated using pymatgen data_ZrIN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77044089 _cell_length_b 4.14962801 _cell_length_c 26.35391900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrIN _chemical_formula_sum 'Zr2 I2 N2' _cell_volume 412.33149619 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.46725467 1.0 Zr Zr1 1 0.50000000 0.50000000 0.53274533 1.0 I I2 1 0.50000000 0.00000000 0.37961333 1.0 I I3 1 0.00000000 0.50000000 0.62038667 1.0 N N4 1 0.00000000 0.50000000 0.49070057 1.0 N N5 1 0.50000000 0.00000000 0.50929943 1.0 ",0,0,"# generated using pymatgen data_ZrIN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77044089 _cell_length_b 4.14962801 _cell_length_c 26.35391900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrIN _chemical_formula_sum 'Zr2 I2 N2' _cell_volume 412.33149619 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.46725467 1.0 Zr Zr1 1 0.50000000 0.50000000 0.53274533 1.0 I I2 1 0.50000000 0.00000000 0.37961333 1.0 I I3 1 0.00000000 0.50000000 0.62038667 1.0 N N4 1 0.00000000 0.50000000 0.49070057 1.0 N N5 1 0.50000000 0.00000000 0.50929943 1.0 " 165,165,2dm-3945__AuClO2.cif,0,0,AuClO2,0,"['Au', 'Cl', 'O']","# generated using pymatgen data_AuClO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03054376 _cell_length_b 7.29785697 _cell_length_c 22.80390700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AuClO2 _chemical_formula_sum 'Au2 Cl2 O4' _cell_volume 670.76168847 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.50000000 0.73309537 0.50000000 1.0 Au Au1 1 0.00000000 0.26690463 0.50000000 1.0 Cl Cl2 1 0.75000000 0.50000000 0.56169095 1.0 Cl Cl3 1 0.25000000 0.50000000 0.43830905 1.0 O O4 1 0.28771640 0.08864962 0.45065582 1.0 O O5 1 0.78771640 0.91135038 0.54934418 1.0 O O6 1 0.71228360 0.08864962 0.54934418 1.0 O O7 1 0.21228360 0.91135038 0.45065582 1.0 ",0,0,"# generated using pymatgen data_AuClO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03054376 _cell_length_b 7.29785697 _cell_length_c 22.80390700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AuClO2 _chemical_formula_sum 'Au2 Cl2 O4' _cell_volume 670.76168847 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.50000000 0.73309537 0.50000000 1.0 Au Au1 1 0.00000000 0.26690463 0.50000000 1.0 Cl Cl2 1 0.75000000 0.50000000 0.56169095 1.0 Cl Cl3 1 0.25000000 0.50000000 0.43830905 1.0 O O4 1 0.28771640 0.08864962 0.45065582 1.0 O O5 1 0.78771640 0.91135038 0.54934418 1.0 O O6 1 0.71228360 0.08864962 0.54934418 1.0 O O7 1 0.21228360 0.91135038 0.45065582 1.0 " 166,166,2dm-5401__HIO3.cif,0,0,HIO3,0,"['H', 'I', 'O']","# generated using pymatgen data_HIO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53748868 _cell_length_b 5.92101946 _cell_length_c 27.58035100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HIO3 _chemical_formula_sum 'H4 I4 O12' _cell_volume 904.29291613 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.70042480 0.38685965 0.37312798 1.0 H H1 1 0.79957520 0.88685965 0.37312798 1.0 H H2 1 0.29957520 0.88685965 0.62687202 1.0 H H3 1 0.20042480 0.38685965 0.62687202 1.0 I I4 1 0.00629631 0.81965091 0.44868199 1.0 I I5 1 0.99370369 0.31965091 0.55131801 1.0 I I6 1 0.50629631 0.81965091 0.55131801 1.0 I I7 1 0.49370369 0.31965091 0.44868199 1.0 O O8 1 0.25629313 0.46226416 0.52235546 1.0 O O9 1 0.75629313 0.46226416 0.47764454 1.0 O O10 1 0.65369780 0.24011956 0.38755188 1.0 O O11 1 0.24370687 0.96226416 0.52235546 1.0 O O12 1 0.34630220 0.74011956 0.61244812 1.0 O O13 1 0.64760067 0.06389271 0.57854951 1.0 O O14 1 0.84630220 0.74011956 0.38755188 1.0 O O15 1 0.85239933 0.56389271 0.57854951 1.0 O O16 1 0.15369780 0.24011956 0.61244812 1.0 O O17 1 0.35239933 0.56389271 0.42145049 1.0 O O18 1 0.14760067 0.06389271 0.42145049 1.0 O O19 1 0.74370687 0.96226416 0.47764454 1.0 ",0,0,"# generated using pymatgen data_HIO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53748868 _cell_length_b 5.92101946 _cell_length_c 27.58035100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HIO3 _chemical_formula_sum 'H4 I4 O12' _cell_volume 904.29291613 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.70042480 0.38685965 0.37312798 1.0 H H1 1 0.79957520 0.88685965 0.37312798 1.0 H H2 1 0.29957520 0.88685965 0.62687202 1.0 H H3 1 0.20042480 0.38685965 0.62687202 1.0 I I4 1 0.00629631 0.81965091 0.44868199 1.0 I I5 1 0.99370369 0.31965091 0.55131801 1.0 I I6 1 0.50629631 0.81965091 0.55131801 1.0 I I7 1 0.49370369 0.31965091 0.44868199 1.0 O O8 1 0.25629313 0.46226416 0.52235546 1.0 O O9 1 0.75629313 0.46226416 0.47764454 1.0 O O10 1 0.65369780 0.24011956 0.38755188 1.0 O O11 1 0.24370687 0.96226416 0.52235546 1.0 O O12 1 0.34630220 0.74011956 0.61244812 1.0 O O13 1 0.64760067 0.06389271 0.57854951 1.0 O O14 1 0.84630220 0.74011956 0.38755188 1.0 O O15 1 0.85239933 0.56389271 0.57854951 1.0 O O16 1 0.15369780 0.24011956 0.61244812 1.0 O O17 1 0.35239933 0.56389271 0.42145049 1.0 O O18 1 0.14760067 0.06389271 0.42145049 1.0 O O19 1 0.74370687 0.96226416 0.47764454 1.0 " 167,167,2dm-3416__PbIF.cif,0,0,PbIF,0,"['Pb', 'I', 'F']","# generated using pymatgen data_PbIF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19405268 _cell_length_b 4.19405268 _cell_length_c 26.20881600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbIF _chemical_formula_sum 'Pb2 I2 F2' _cell_volume 461.01511465 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.50000000 0.00000000 0.55657425 1.0 Pb Pb1 1 0.00000000 0.50000000 0.44342575 1.0 I I2 1 0.00000000 0.50000000 0.61832606 1.0 I I3 1 0.50000000 0.00000000 0.38167394 1.0 F F4 1 0.00000000 0.00000000 0.50000000 1.0 F F5 1 0.50000000 0.50000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_PbIF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19405268 _cell_length_b 4.19405268 _cell_length_c 26.20881600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbIF _chemical_formula_sum 'Pb2 I2 F2' _cell_volume 461.01511465 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.50000000 0.00000000 0.55657425 1.0 Pb Pb1 1 0.00000000 0.50000000 0.44342575 1.0 I I2 1 0.00000000 0.50000000 0.61832606 1.0 I I3 1 0.50000000 0.00000000 0.38167394 1.0 F F4 1 0.00000000 0.00000000 0.50000000 1.0 F F5 1 0.50000000 0.50000000 0.50000000 1.0 " 168,168,2dm-1723__GaF3.cif,0,0,GaF3,0,"['Ga', 'F']","# generated using pymatgen data_GaF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46470900 _cell_length_b 5.04652600 _cell_length_c 22.61305000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaF3 _chemical_formula_sum 'Ga2 F6' _cell_volume 509.50073623 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.67919400 0.62395700 0.00000000 1.0 Ga Ga1 1 0.32080600 0.12395700 0.00000000 1.0 F F2 1 0.53608300 0.35010000 0.94576700 1.0 F F3 1 0.46391700 0.85010000 0.05423300 1.0 F F4 1 0.94850000 0.94894800 0.00000000 1.0 F F5 1 0.05150000 0.44894800 0.00000000 1.0 F F6 1 0.53608300 0.35010000 0.05423300 1.0 F F7 1 0.46391700 0.85010000 0.94576700 1.0 ",0,0,"# generated using pymatgen data_GaF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46470900 _cell_length_b 5.04652600 _cell_length_c 22.61305000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaF3 _chemical_formula_sum 'Ga2 F6' _cell_volume 509.50073623 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.67919400 0.62395700 0.00000000 1.0 Ga Ga1 1 0.32080600 0.12395700 0.00000000 1.0 F F2 1 0.53608300 0.35010000 0.94576700 1.0 F F3 1 0.46391700 0.85010000 0.05423300 1.0 F F4 1 0.94850000 0.94894800 0.00000000 1.0 F F5 1 0.05150000 0.44894800 0.00000000 1.0 F F6 1 0.53608300 0.35010000 0.05423300 1.0 F F7 1 0.46391700 0.85010000 0.94576700 1.0 " 169,169,2dm-4249__BaP2_HO_4.cif,0,0,BaP2(HO)4,0,"['Ba', 'P', 'H', 'O']","# generated using pymatgen data_BaP2(HO)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.21624125 _cell_length_b 6.24210693 _cell_length_c 26.25825600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaP2(HO)4 _chemical_formula_sum 'Ba2 P4 H8 O8' _cell_volume 1018.88447083 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.50000000 0.50000000 1.0 Ba Ba1 1 0.50000000 0.00000000 0.50000000 1.0 P P2 1 0.00000000 0.00000000 0.58585831 1.0 P P3 1 0.50000000 0.50000000 0.58585831 1.0 P P4 1 0.50000000 0.50000000 0.41414169 1.0 P P5 1 0.00000000 0.00000000 0.41414169 1.0 H H6 1 0.87246685 0.87501652 0.61952104 1.0 H H7 1 0.37246685 0.62498348 0.61952104 1.0 H H8 1 0.37246685 0.37501652 0.38047896 1.0 H H9 1 0.87246685 0.12498348 0.38047896 1.0 H H10 1 0.62753315 0.62498348 0.38047896 1.0 H H11 1 0.12753315 0.87501652 0.38047896 1.0 H H12 1 0.12753315 0.12498348 0.61952104 1.0 H H13 1 0.62753315 0.37501652 0.61952104 1.0 O O14 1 0.14721303 0.85167325 0.55564317 1.0 O O15 1 0.64721303 0.64832775 0.55564317 1.0 O O16 1 0.64721303 0.35167325 0.44435683 1.0 O O17 1 0.14721303 0.14832775 0.44435683 1.0 O O18 1 0.35278697 0.64832775 0.44435683 1.0 O O19 1 0.85278697 0.85167225 0.44435683 1.0 O O20 1 0.85278697 0.14832775 0.55564317 1.0 O O21 1 0.35278697 0.35167325 0.55564317 1.0 ",0,0,"# generated using pymatgen data_BaP2(HO)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.21624125 _cell_length_b 6.24210693 _cell_length_c 26.25825600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaP2(HO)4 _chemical_formula_sum 'Ba2 P4 H8 O8' _cell_volume 1018.88447083 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.50000000 0.50000000 1.0 Ba Ba1 1 0.50000000 0.00000000 0.50000000 1.0 P P2 1 0.00000000 0.00000000 0.58585831 1.0 P P3 1 0.50000000 0.50000000 0.58585831 1.0 P P4 1 0.50000000 0.50000000 0.41414169 1.0 P P5 1 0.00000000 0.00000000 0.41414169 1.0 H H6 1 0.87246685 0.87501652 0.61952104 1.0 H H7 1 0.37246685 0.62498348 0.61952104 1.0 H H8 1 0.37246685 0.37501652 0.38047896 1.0 H H9 1 0.87246685 0.12498348 0.38047896 1.0 H H10 1 0.62753315 0.62498348 0.38047896 1.0 H H11 1 0.12753315 0.87501652 0.38047896 1.0 H H12 1 0.12753315 0.12498348 0.61952104 1.0 H H13 1 0.62753315 0.37501652 0.61952104 1.0 O O14 1 0.14721303 0.85167325 0.55564317 1.0 O O15 1 0.64721303 0.64832775 0.55564317 1.0 O O16 1 0.64721303 0.35167325 0.44435683 1.0 O O17 1 0.14721303 0.14832775 0.44435683 1.0 O O18 1 0.35278697 0.64832775 0.44435683 1.0 O O19 1 0.85278697 0.85167225 0.44435683 1.0 O O20 1 0.85278697 0.14832775 0.55564317 1.0 O O21 1 0.35278697 0.35167325 0.55564317 1.0 " 170,170,loop_08__loop08_rank17__eval_gen_loop_08_part002__sample_0018.cif,0,0,LuTeI,0,"['Lu', 'Te', 'I']","# generated using pymatgen data_LuTeI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19034043 _cell_length_b 5.96339137 _cell_length_c 26.10328293 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTeI _chemical_formula_sum 'Lu2 Te2 I2' _cell_volume 652.28553885 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.89580941 0.19004336 0.51616478 1.0 Lu Lu1 1 0.39580941 0.69066859 0.42886853 1.0 Te Te2 1 0.89580941 0.69045449 0.51173047 1.0 Te Te3 1 0.39580941 0.19092945 0.43346824 1.0 I I4 1 0.89580941 0.69322130 0.34771621 1.0 I I5 1 0.39580941 0.19339159 0.59696623 1.0 ",0,0,"# generated using pymatgen data_LuTeI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19034043 _cell_length_b 5.96339137 _cell_length_c 26.10328293 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTeI _chemical_formula_sum 'Lu2 Te2 I2' _cell_volume 652.28553885 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.89580941 0.19004336 0.51616478 1.0 Lu Lu1 1 0.39580941 0.69066859 0.42886853 1.0 Te Te2 1 0.89580941 0.69045449 0.51173047 1.0 Te Te3 1 0.39580941 0.19092945 0.43346824 1.0 I I4 1 0.89580941 0.69322130 0.34771621 1.0 I I5 1 0.39580941 0.19339159 0.59696623 1.0 " 171,171,2dm-3585__InClO.cif,0,0,InClO,0,"['In', 'Cl', 'O']","# generated using pymatgen data_InClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56353558 _cell_length_b 4.12751276 _cell_length_c 25.66350000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InClO _chemical_formula_sum 'In2 Cl2 O2' _cell_volume 377.47257978 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 0.53942785 1.0 In In1 1 0.50000000 0.50000000 0.46057215 1.0 Cl Cl2 1 0.00000000 0.50000000 0.38971281 1.0 Cl Cl3 1 0.50000000 0.00000000 0.61028719 1.0 O O4 1 0.50000000 0.00000000 0.48549786 1.0 O O5 1 0.00000000 0.50000000 0.51450214 1.0 ",0,0,"# generated using pymatgen data_InClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56353558 _cell_length_b 4.12751276 _cell_length_c 25.66350000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InClO _chemical_formula_sum 'In2 Cl2 O2' _cell_volume 377.47257978 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 0.53942785 1.0 In In1 1 0.50000000 0.50000000 0.46057215 1.0 Cl Cl2 1 0.00000000 0.50000000 0.38971281 1.0 Cl Cl3 1 0.50000000 0.00000000 0.61028719 1.0 O O4 1 0.50000000 0.00000000 0.48549786 1.0 O O5 1 0.00000000 0.50000000 0.51450214 1.0 " 172,172,2dm-1157__InBr3.cif,0,0,InBr3,0,"['In', 'Br']","# generated using pymatgen data_InBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.12436300 _cell_length_b 7.50031800 _cell_length_c 22.61305000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InBr3 _chemical_formula_sum 'In2 Br6' _cell_volume 1038.72299052 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.61705600 0.57481900 0.00000000 1.0 In In1 1 0.38294400 0.07481900 0.00000000 1.0 Br Br2 1 0.49923300 0.32442800 0.91954500 1.0 Br Br3 1 0.50076700 0.82442800 0.08045500 1.0 Br Br4 1 0.97716400 0.04943100 0.00000000 1.0 Br Br5 1 0.02283600 0.54943100 0.00000000 1.0 Br Br6 1 0.49923300 0.32442800 0.08045500 1.0 Br Br7 1 0.50076700 0.82442800 0.91954500 1.0 ",0,0,"# generated using pymatgen data_InBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.12436300 _cell_length_b 7.50031800 _cell_length_c 22.61305000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InBr3 _chemical_formula_sum 'In2 Br6' _cell_volume 1038.72299052 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.61705600 0.57481900 0.00000000 1.0 In In1 1 0.38294400 0.07481900 0.00000000 1.0 Br Br2 1 0.49923300 0.32442800 0.91954500 1.0 Br Br3 1 0.50076700 0.82442800 0.08045500 1.0 Br Br4 1 0.97716400 0.04943100 0.00000000 1.0 Br Br5 1 0.02283600 0.54943100 0.00000000 1.0 Br Br6 1 0.49923300 0.32442800 0.08045500 1.0 Br Br7 1 0.50076700 0.82442800 0.91954500 1.0 " 173,173,2dm-4188__CaO2.cif,0,0,CaO2,0,"['Ca', 'O']","# generated using pymatgen data_CaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22551121 _cell_length_b 3.22551121 _cell_length_c 21.51941500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaO2 _chemical_formula_sum 'Ca1 O2' _cell_volume 223.88632732 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.50000000 0.50000000 1.0 O O1 1 0.00000000 0.00000000 0.46420879 1.0 O O2 1 0.00000000 0.00000000 0.53579121 1.0 ",0,0,"# generated using pymatgen data_CaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22551121 _cell_length_b 3.22551121 _cell_length_c 21.51941500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaO2 _chemical_formula_sum 'Ca1 O2' _cell_volume 223.88632732 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.50000000 0.50000000 1.0 O O1 1 0.00000000 0.00000000 0.46420879 1.0 O O2 1 0.00000000 0.00000000 0.53579121 1.0 " 174,174,2dm-3753__TbCl3.cif,0,0,TbCl3,0,"['Tb', 'Cl']","# generated using pymatgen data_TbCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79546908 _cell_length_b 8.49442663 _cell_length_c 23.98068400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbCl3 _chemical_formula_sum 'Tb2 Cl6' _cell_volume 773.14525275 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.50000000 0.00000000 0.49461591 1.0 Tb Tb1 1 0.00000000 0.50000000 0.50538409 1.0 Cl Cl2 1 0.00000000 0.81716055 0.55083689 1.0 Cl Cl3 1 0.50000000 0.68283945 0.44916311 1.0 Cl Cl4 1 0.50000000 0.50000000 0.58306994 1.0 Cl Cl5 1 0.00000000 0.00000000 0.41693006 1.0 Cl Cl6 1 0.00000000 0.18283945 0.55083689 1.0 Cl Cl7 1 0.50000000 0.31716055 0.44916311 1.0 ",0,0,"# generated using pymatgen data_TbCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79546908 _cell_length_b 8.49442663 _cell_length_c 23.98068400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbCl3 _chemical_formula_sum 'Tb2 Cl6' _cell_volume 773.14525275 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.50000000 0.00000000 0.49461591 1.0 Tb Tb1 1 0.00000000 0.50000000 0.50538409 1.0 Cl Cl2 1 0.00000000 0.81716055 0.55083689 1.0 Cl Cl3 1 0.50000000 0.68283945 0.44916311 1.0 Cl Cl4 1 0.50000000 0.50000000 0.58306994 1.0 Cl Cl5 1 0.00000000 0.00000000 0.41693006 1.0 Cl Cl6 1 0.00000000 0.18283945 0.55083689 1.0 Cl Cl7 1 0.50000000 0.31716055 0.44916311 1.0 " 175,175,loop_07__loop07_rank01__eval_gen_loop_07_part001__sample_0897.cif,0,0,Er2TeBrCl2,0,"['Er', 'Te', 'Br', 'Cl']","# generated using pymatgen data_Er2TeBrCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96829692 _cell_length_b 5.85192921 _cell_length_c 25.65885162 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2TeBrCl2 _chemical_formula_sum 'Er2 Te1 Br1 Cl2' _cell_volume 595.85479576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.77700365 0.07298705 0.46827509 1.0 Er Er1 1 0.27700365 0.57387825 0.39180644 1.0 Te Te2 1 0.27700365 0.07388517 0.38028310 1.0 Br Br3 1 0.77700365 0.57276671 0.47709108 1.0 Cl Cl4 1 0.77700365 0.57346496 0.32620444 1.0 Cl Cl5 1 0.27700365 0.07282347 0.53646121 1.0 ",0,0,"# generated using pymatgen data_Er2TeBrCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96829692 _cell_length_b 5.85192921 _cell_length_c 25.65885162 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2TeBrCl2 _chemical_formula_sum 'Er2 Te1 Br1 Cl2' _cell_volume 595.85479576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.77700365 0.07298705 0.46827509 1.0 Er Er1 1 0.27700365 0.57387825 0.39180644 1.0 Te Te2 1 0.27700365 0.07388517 0.38028310 1.0 Br Br3 1 0.77700365 0.57276671 0.47709108 1.0 Cl Cl4 1 0.77700365 0.57346496 0.32620444 1.0 Cl Cl5 1 0.27700365 0.07282347 0.53646121 1.0 " 176,176,2dm-5522__Br.cif,0,0,Br,0,['Br'],"# generated using pymatgen data_Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17798989 _cell_length_b 8.73691805 _cell_length_c 19.86158198 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Br _chemical_formula_sum Br4 _cell_volume 725.00246654 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.85313325 0.88152293 0.50000000 1.0 Br Br1 1 0.64686675 0.38152293 0.50000000 1.0 Br Br2 1 0.35313325 0.61847707 0.50000000 1.0 Br Br3 1 0.14686675 0.11847707 0.50000000 1.0 ",0,0,"# generated using pymatgen data_Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17798989 _cell_length_b 8.73691805 _cell_length_c 19.86158198 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Br _chemical_formula_sum Br4 _cell_volume 725.00246654 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.85313325 0.88152293 0.50000000 1.0 Br Br1 1 0.64686675 0.38152293 0.50000000 1.0 Br Br2 1 0.35313325 0.61847707 0.50000000 1.0 Br Br3 1 0.14686675 0.11847707 0.50000000 1.0 " 177,177,loop_06__loop06_rank08__eval_gen_loop_06_part070__sample_0437.cif,0,0,Ga2TeO6,0,"['Ga', 'Te', 'O']","# generated using pymatgen data_Ga2TeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72410122 _cell_length_b 6.15518499 _cell_length_c 25.23800850 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.03176784 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2TeO6 _chemical_formula_sum 'Ga4 Te2 O12' _cell_volume 889.20814122 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.26163345 0.27389311 0.40440265 1.0 Ga Ga1 1 0.76229106 0.23192402 0.49793592 1.0 Ga Ga2 1 0.26197324 0.73220980 0.40409865 1.0 Ga Ga3 1 0.76202143 0.77332992 0.49788435 1.0 Te Te4 1 0.76188643 0.50217481 0.37922367 1.0 Te Te5 1 0.26231496 0.00203809 0.52272192 1.0 O O6 1 0.98570907 0.72436731 0.36427893 1.0 O O7 1 0.76145656 0.00267489 0.45302287 1.0 O O8 1 0.76160475 0.50259537 0.45854273 1.0 O O9 1 0.26162598 0.00270146 0.44348318 1.0 O O10 1 0.53758664 0.28037418 0.36444562 1.0 O O11 1 0.53795140 0.72408279 0.36422273 1.0 O O12 1 0.03805431 0.78044013 0.53777385 1.0 O O13 1 0.26153391 0.50345220 0.44917382 1.0 O O14 1 0.98586931 0.28045851 0.36438794 1.0 O O15 1 0.03850492 0.22414222 0.53772397 1.0 O O16 1 0.48591106 0.22444267 0.53771406 1.0 O O17 1 0.48620655 0.78052121 0.53787976 1.0 ",0,0,"# generated using pymatgen data_Ga2TeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72410122 _cell_length_b 6.15518499 _cell_length_c 25.23800850 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.03176784 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2TeO6 _chemical_formula_sum 'Ga4 Te2 O12' _cell_volume 889.20814122 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.26163345 0.27389311 0.40440265 1.0 Ga Ga1 1 0.76229106 0.23192402 0.49793592 1.0 Ga Ga2 1 0.26197324 0.73220980 0.40409865 1.0 Ga Ga3 1 0.76202143 0.77332992 0.49788435 1.0 Te Te4 1 0.76188643 0.50217481 0.37922367 1.0 Te Te5 1 0.26231496 0.00203809 0.52272192 1.0 O O6 1 0.98570907 0.72436731 0.36427893 1.0 O O7 1 0.76145656 0.00267489 0.45302287 1.0 O O8 1 0.76160475 0.50259537 0.45854273 1.0 O O9 1 0.26162598 0.00270146 0.44348318 1.0 O O10 1 0.53758664 0.28037418 0.36444562 1.0 O O11 1 0.53795140 0.72408279 0.36422273 1.0 O O12 1 0.03805431 0.78044013 0.53777385 1.0 O O13 1 0.26153391 0.50345220 0.44917382 1.0 O O14 1 0.98586931 0.28045851 0.36438794 1.0 O O15 1 0.03850492 0.22414222 0.53772397 1.0 O O16 1 0.48591106 0.22444267 0.53771406 1.0 O O17 1 0.48620655 0.78052121 0.53787976 1.0 " 178,178,2dm-3679__DySBr.cif,0,0,DySBr,0,"['Dy', 'S', 'Br']","# generated using pymatgen data_DySBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04864428 _cell_length_b 5.33225684 _cell_length_c 26.25683900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DySBr _chemical_formula_sum 'Dy2 S2 Br2' _cell_volume 566.84343596 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.50000000 0.54448547 1.0 Dy Dy1 1 0.50000000 0.00000000 0.45551453 1.0 S S2 1 0.50000000 0.50000000 0.47400145 1.0 S S3 1 0.00000000 0.00000000 0.52599855 1.0 Br Br4 1 0.00000000 0.00000000 0.38103057 1.0 Br Br5 1 0.50000000 0.50000000 0.61896943 1.0 ",0,0,"# generated using pymatgen data_DySBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04864428 _cell_length_b 5.33225684 _cell_length_c 26.25683900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DySBr _chemical_formula_sum 'Dy2 S2 Br2' _cell_volume 566.84343596 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.50000000 0.54448547 1.0 Dy Dy1 1 0.50000000 0.00000000 0.45551453 1.0 S S2 1 0.50000000 0.50000000 0.47400145 1.0 S S3 1 0.00000000 0.00000000 0.52599855 1.0 Br Br4 1 0.00000000 0.00000000 0.38103057 1.0 Br Br5 1 0.50000000 0.50000000 0.61896943 1.0 " 179,179,2dm-5647__HgSO4.cif,0,0,HgSO4,0,"['Hg', 'S', 'O']","# generated using pymatgen data_HgSO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01689666 _cell_length_b 6.39965633 _cell_length_c 23.59867446 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgSO4 _chemical_formula_sum 'Hg2 S2 O8' _cell_volume 757.66882309 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.71215512 0.50000000 0.55269617 1.0 Hg Hg1 1 0.21215512 0.00000000 0.44730383 1.0 S S2 1 0.24925309 0.50000000 0.45661873 1.0 S S3 1 0.74925309 0.00000000 0.54338127 1.0 O O4 1 0.63360610 0.81760800 0.57555839 1.0 O O5 1 0.13360610 0.68239200 0.42444161 1.0 O O6 1 0.13360610 0.31760800 0.42444161 1.0 O O7 1 0.63360610 0.18239200 0.57555839 1.0 O O8 1 0.65839357 0.00000000 0.48345487 1.0 O O9 1 0.15839357 0.50000000 0.51654513 1.0 O O10 1 0.04088502 0.00000000 0.54495767 1.0 O O11 1 0.54088502 0.50000000 0.45504233 1.0 ",0,0,"# generated using pymatgen data_HgSO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01689666 _cell_length_b 6.39965633 _cell_length_c 23.59867446 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgSO4 _chemical_formula_sum 'Hg2 S2 O8' _cell_volume 757.66882309 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.71215512 0.50000000 0.55269617 1.0 Hg Hg1 1 0.21215512 0.00000000 0.44730383 1.0 S S2 1 0.24925309 0.50000000 0.45661873 1.0 S S3 1 0.74925309 0.00000000 0.54338127 1.0 O O4 1 0.63360610 0.81760800 0.57555839 1.0 O O5 1 0.13360610 0.68239200 0.42444161 1.0 O O6 1 0.13360610 0.31760800 0.42444161 1.0 O O7 1 0.63360610 0.18239200 0.57555839 1.0 O O8 1 0.65839357 0.00000000 0.48345487 1.0 O O9 1 0.15839357 0.50000000 0.51654513 1.0 O O10 1 0.04088502 0.00000000 0.54495767 1.0 O O11 1 0.54088502 0.50000000 0.45504233 1.0 " 180,180,loop_05__loop05_bg0p2_rank04__part482__sample_0932.cif,0,0,PbBrClO4,0,"['Pb', 'Br', 'Cl', 'O']","# generated using pymatgen data_PbBrClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.15447461 _cell_length_b 6.16098063 _cell_length_c 24.65201759 _cell_angle_alpha 89.96402824 _cell_angle_beta 90.01532390 _cell_angle_gamma 91.73733723 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbBrClO4 _chemical_formula_sum 'Pb2 Br2 Cl2 O8' _cell_volume 934.31541329 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.56359253 0.17287737 0.79741825 1.0 Pb Pb1 1 0.06370620 0.67295288 0.79744084 1.0 Br Br2 1 0.06407832 0.17055202 0.69969330 1.0 Br Br3 1 0.56380408 0.67126410 0.89517841 1.0 Cl Cl4 1 0.56446446 0.67103260 0.70784861 1.0 Cl Cl5 1 0.06493404 0.17220603 0.88704268 1.0 O O6 1 0.91153600 0.01900269 0.85136624 1.0 O O7 1 0.21776615 0.32513756 0.85110994 1.0 O O8 1 0.40180125 0.83388967 0.85438303 1.0 O O9 1 0.22641846 0.00902199 0.74074085 1.0 O O10 1 0.41074742 0.51840651 0.74364326 1.0 O O11 1 0.72632245 0.50941215 0.85433764 1.0 O O12 1 0.71690785 0.82454574 0.74368521 1.0 O O13 1 0.90209469 0.33349055 0.74030496 1.0 ",0,0,"# generated using pymatgen data_PbBrClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.15447461 _cell_length_b 6.16098063 _cell_length_c 24.65201759 _cell_angle_alpha 89.96402824 _cell_angle_beta 90.01532390 _cell_angle_gamma 91.73733723 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbBrClO4 _chemical_formula_sum 'Pb2 Br2 Cl2 O8' _cell_volume 934.31541329 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.56359253 0.17287737 0.79741825 1.0 Pb Pb1 1 0.06370620 0.67295288 0.79744084 1.0 Br Br2 1 0.06407832 0.17055202 0.69969330 1.0 Br Br3 1 0.56380408 0.67126410 0.89517841 1.0 Cl Cl4 1 0.56446446 0.67103260 0.70784861 1.0 Cl Cl5 1 0.06493404 0.17220603 0.88704268 1.0 O O6 1 0.91153600 0.01900269 0.85136624 1.0 O O7 1 0.21776615 0.32513756 0.85110994 1.0 O O8 1 0.40180125 0.83388967 0.85438303 1.0 O O9 1 0.22641846 0.00902199 0.74074085 1.0 O O10 1 0.41074742 0.51840651 0.74364326 1.0 O O11 1 0.72632245 0.50941215 0.85433764 1.0 O O12 1 0.71690785 0.82454574 0.74368521 1.0 O O13 1 0.90209469 0.33349055 0.74030496 1.0 " 181,181,2dm-922__Ga4S3.cif,0,0,Ga4S3,0,"['Ga', 'S']","# generated using pymatgen data_Ga4S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61405718 _cell_length_b 10.83768548 _cell_length_c 30.19477300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga4S3 _chemical_formula_sum 'Ga8 S6' _cell_volume 1182.66932250 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.37078195 0.66291046 1.0 Ga Ga1 1 0.50000000 0.87078195 0.36996254 1.0 Ga Ga2 1 0.50000000 0.12829174 0.61286649 1.0 Ga Ga3 1 0.00000000 0.62829174 0.42000651 1.0 Ga Ga4 1 0.50000000 0.04934915 0.53701137 1.0 Ga Ga5 1 0.00000000 0.54934915 0.49586163 1.0 Ga Ga6 1 0.50000000 0.85328987 0.49593726 1.0 Ga Ga7 1 0.00000000 0.35328987 0.53693574 1.0 S S8 1 0.50000000 0.63351863 0.37142499 1.0 S S9 1 0.00000000 0.13351863 0.66144801 1.0 S S10 1 0.50000000 0.65943993 0.52969025 1.0 S S11 1 0.00000000 0.15943993 0.50318275 1.0 S S12 1 0.50000000 0.35141773 0.58998109 1.0 S S13 1 0.00000000 0.85141773 0.44289191 1.0 ",0,0,"# generated using pymatgen data_Ga4S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61405718 _cell_length_b 10.83768548 _cell_length_c 30.19477300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga4S3 _chemical_formula_sum 'Ga8 S6' _cell_volume 1182.66932250 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.37078195 0.66291046 1.0 Ga Ga1 1 0.50000000 0.87078195 0.36996254 1.0 Ga Ga2 1 0.50000000 0.12829174 0.61286649 1.0 Ga Ga3 1 0.00000000 0.62829174 0.42000651 1.0 Ga Ga4 1 0.50000000 0.04934915 0.53701137 1.0 Ga Ga5 1 0.00000000 0.54934915 0.49586163 1.0 Ga Ga6 1 0.50000000 0.85328987 0.49593726 1.0 Ga Ga7 1 0.00000000 0.35328987 0.53693574 1.0 S S8 1 0.50000000 0.63351863 0.37142499 1.0 S S9 1 0.00000000 0.13351863 0.66144801 1.0 S S10 1 0.50000000 0.65943993 0.52969025 1.0 S S11 1 0.00000000 0.15943993 0.50318275 1.0 S S12 1 0.50000000 0.35141773 0.58998109 1.0 S S13 1 0.00000000 0.85141773 0.44289191 1.0 " 182,182,2dm-3519__P2O5.cif,0,0,P2O5,0,"['P', 'O']","# generated using pymatgen data_P2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91322480 _cell_length_b 7.35106738 _cell_length_c 25.59644400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2O5 _chemical_formula_sum 'P4 O10' _cell_volume 924.47819824 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.71168137 0.49995845 1.0 P P1 1 0.50000000 0.21168137 0.50004155 1.0 P P2 1 0.00000000 0.34857313 0.55581248 1.0 P P3 1 0.50000000 0.84857313 0.44418752 1.0 O O4 1 0.00000000 0.49884927 0.51049152 1.0 O O5 1 0.50000000 0.99884927 0.48950848 1.0 O O6 1 0.00000000 0.83699395 0.54389473 1.0 O O7 1 0.50000000 0.33699395 0.45610527 1.0 O O8 1 0.00000000 0.40970192 0.60950970 1.0 O O9 1 0.50000000 0.90970192 0.39049030 1.0 O O10 1 0.74952747 0.72319969 0.46081810 1.0 O O11 1 0.75047253 0.22319969 0.53918190 1.0 O O12 1 0.25047253 0.72319969 0.46081810 1.0 O O13 1 0.24952747 0.22319969 0.53918190 1.0 ",0,0,"# generated using pymatgen data_P2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91322480 _cell_length_b 7.35106738 _cell_length_c 25.59644400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2O5 _chemical_formula_sum 'P4 O10' _cell_volume 924.47819824 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.71168137 0.49995845 1.0 P P1 1 0.50000000 0.21168137 0.50004155 1.0 P P2 1 0.00000000 0.34857313 0.55581248 1.0 P P3 1 0.50000000 0.84857313 0.44418752 1.0 O O4 1 0.00000000 0.49884927 0.51049152 1.0 O O5 1 0.50000000 0.99884927 0.48950848 1.0 O O6 1 0.00000000 0.83699395 0.54389473 1.0 O O7 1 0.50000000 0.33699395 0.45610527 1.0 O O8 1 0.00000000 0.40970192 0.60950970 1.0 O O9 1 0.50000000 0.90970192 0.39049030 1.0 O O10 1 0.74952747 0.72319969 0.46081810 1.0 O O11 1 0.75047253 0.22319969 0.53918190 1.0 O O12 1 0.25047253 0.72319969 0.46081810 1.0 O O13 1 0.24952747 0.22319969 0.53918190 1.0 " 183,183,2dm-3780__NdBr3.cif,0,0,NdBr3,0,"['Nd', 'Br']","# generated using pymatgen data_NdBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09757383 _cell_length_b 9.19675426 _cell_length_c 24.38894300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdBr3 _chemical_formula_sum 'Nd2 Br6' _cell_volume 919.08218549 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.00000000 0.50548568 1.0 Nd Nd1 1 0.00000000 0.50000000 0.49451432 1.0 Br Br2 1 0.00000000 0.18390340 0.44487720 1.0 Br Br3 1 0.50000000 0.31609660 0.55512280 1.0 Br Br4 1 0.50000000 0.50000000 0.40995991 1.0 Br Br5 1 0.00000000 0.00000000 0.59004009 1.0 Br Br6 1 0.00000000 0.81609660 0.44487720 1.0 Br Br7 1 0.50000000 0.68390340 0.55512280 1.0 ",0,0,"# generated using pymatgen data_NdBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09757383 _cell_length_b 9.19675426 _cell_length_c 24.38894300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdBr3 _chemical_formula_sum 'Nd2 Br6' _cell_volume 919.08218549 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.00000000 0.50548568 1.0 Nd Nd1 1 0.00000000 0.50000000 0.49451432 1.0 Br Br2 1 0.00000000 0.18390340 0.44487720 1.0 Br Br3 1 0.50000000 0.31609660 0.55512280 1.0 Br Br4 1 0.50000000 0.50000000 0.40995991 1.0 Br Br5 1 0.00000000 0.00000000 0.59004009 1.0 Br Br6 1 0.00000000 0.81609660 0.44487720 1.0 Br Br7 1 0.50000000 0.68390340 0.55512280 1.0 " 184,184,2dm-4912__SiP2.cif,0,0,SiP2,0,"['Si', 'P']","# generated using pymatgen data_SiP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46530004 _cell_length_b 10.24377864 _cell_length_c 25.60771800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiP2 _chemical_formula_sum 'Si4 P8' _cell_volume 909.01679495 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.58797015 0.55186001 1.0 Si Si1 1 0.00000000 0.08797015 0.44813999 1.0 Si Si2 1 0.50000000 0.80502544 0.48852891 1.0 Si Si3 1 0.50000000 0.30502544 0.51147109 1.0 P P4 1 0.00000000 0.66974611 0.46906987 1.0 P P5 1 0.00000000 0.16974611 0.53093013 1.0 P P6 1 0.00000000 0.75829853 0.60977807 1.0 P P7 1 0.00000000 0.25829853 0.39022193 1.0 P P8 1 0.50000000 0.87614328 0.57597240 1.0 P P9 1 0.50000000 0.37614328 0.42402760 1.0 P P10 1 0.50000000 0.95948849 0.42431672 1.0 P P11 1 0.50000000 0.45948849 0.57568328 1.0 ",0,0,"# generated using pymatgen data_SiP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46530004 _cell_length_b 10.24377864 _cell_length_c 25.60771800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiP2 _chemical_formula_sum 'Si4 P8' _cell_volume 909.01679495 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.58797015 0.55186001 1.0 Si Si1 1 0.00000000 0.08797015 0.44813999 1.0 Si Si2 1 0.50000000 0.80502544 0.48852891 1.0 Si Si3 1 0.50000000 0.30502544 0.51147109 1.0 P P4 1 0.00000000 0.66974611 0.46906987 1.0 P P5 1 0.00000000 0.16974611 0.53093013 1.0 P P6 1 0.00000000 0.75829853 0.60977807 1.0 P P7 1 0.00000000 0.25829853 0.39022193 1.0 P P8 1 0.50000000 0.87614328 0.57597240 1.0 P P9 1 0.50000000 0.37614328 0.42402760 1.0 P P10 1 0.50000000 0.95948849 0.42431672 1.0 P P11 1 0.50000000 0.45948849 0.57568328 1.0 " 185,185,2dm-760__BeI2.cif,0,0,BeI2,0,"['Be', 'I']","# generated using pymatgen data_BeI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90638700 _cell_length_b 3.90638700 _cell_length_c 22.65619100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeI2 _chemical_formula_sum 'Be1 I2' _cell_volume 345.73028906 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1.0 I I1 1 0.00000000 0.50000000 0.93540000 1.0 I I2 1 0.50000000 0.00000000 0.06460000 1.0 ",0,0,"# generated using pymatgen data_BeI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90638700 _cell_length_b 3.90638700 _cell_length_c 22.65619100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeI2 _chemical_formula_sum 'Be1 I2' _cell_volume 345.73028906 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1.0 I I1 1 0.00000000 0.50000000 0.93540000 1.0 I I2 1 0.50000000 0.00000000 0.06460000 1.0 " 186,186,2dm-4152__SbPO4.cif,0,0,SbPO4,0,"['Sb', 'P', 'O']","# generated using pymatgen data_SbPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73742595 _cell_length_b 9.70217864 _cell_length_c 22.39936700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbPO4 _chemical_formula_sum 'Sb2 P2 O8' _cell_volume 1029.55000928 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.64793878 0.70253526 0.50000000 1.0 Sb Sb1 1 0.35206122 0.20253526 0.50000000 1.0 P P2 1 0.04884331 0.90283280 0.50000000 1.0 P P3 1 0.95115669 0.40283280 0.50000000 1.0 O O4 1 0.90164385 0.82409203 0.44623255 1.0 O O5 1 0.09835615 0.32409203 0.44623255 1.0 O O6 1 0.37087428 0.88504768 0.50000000 1.0 O O7 1 0.01579334 0.55794219 0.50000000 1.0 O O8 1 0.98420666 0.05794219 0.50000000 1.0 O O9 1 0.62912572 0.38504768 0.50000000 1.0 O O10 1 0.90164385 0.82409203 0.55376745 1.0 O O11 1 0.09835615 0.32409203 0.55376745 1.0 ",0,0,"# generated using pymatgen data_SbPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73742595 _cell_length_b 9.70217864 _cell_length_c 22.39936700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbPO4 _chemical_formula_sum 'Sb2 P2 O8' _cell_volume 1029.55000928 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.64793878 0.70253526 0.50000000 1.0 Sb Sb1 1 0.35206122 0.20253526 0.50000000 1.0 P P2 1 0.04884331 0.90283280 0.50000000 1.0 P P3 1 0.95115669 0.40283280 0.50000000 1.0 O O4 1 0.90164385 0.82409203 0.44623255 1.0 O O5 1 0.09835615 0.32409203 0.44623255 1.0 O O6 1 0.37087428 0.88504768 0.50000000 1.0 O O7 1 0.01579334 0.55794219 0.50000000 1.0 O O8 1 0.98420666 0.05794219 0.50000000 1.0 O O9 1 0.62912572 0.38504768 0.50000000 1.0 O O10 1 0.90164385 0.82409203 0.55376745 1.0 O O11 1 0.09835615 0.32409203 0.55376745 1.0 " 187,187,2dm-4307__Bi3O2F5.cif,0,0,Bi3O2F5,0,"['Bi', 'O', 'F']","# generated using pymatgen data_Bi3O2F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60828970 _cell_length_b 5.92213649 _cell_length_c 28.27066100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi3O2F5 _chemical_formula_sum 'Bi6 O4 F10' _cell_volume 938.95507745 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.82597831 0.20118127 0.59705603 1.0 Bi Bi1 1 0.82597831 0.20118127 0.40294397 1.0 Bi Bi2 1 0.76263995 0.77695136 0.50000000 1.0 Bi Bi3 1 0.32597831 0.79881873 0.40294397 1.0 Bi Bi4 1 0.32597831 0.79881873 0.59705603 1.0 Bi Bi5 1 0.26263995 0.22304864 0.50000000 1.0 O O6 1 0.54013269 0.02325666 0.44967048 1.0 O O7 1 0.54013269 0.02325666 0.55032952 1.0 O O8 1 0.04013269 0.97674334 0.55032952 1.0 O O9 1 0.04013269 0.97674334 0.44967048 1.0 F F10 1 0.85195467 0.34648306 0.50000000 1.0 F F11 1 0.67823832 0.58967935 0.42238846 1.0 F F12 1 0.67823832 0.58967935 0.57761154 1.0 F F13 1 0.61266438 0.95694877 0.64407148 1.0 F F14 1 0.61266438 0.95694877 0.35592852 1.0 F F15 1 0.35195467 0.65351694 0.50000000 1.0 F F16 1 0.17823832 0.41032065 0.57761154 1.0 F F17 1 0.17823832 0.41032065 0.42238846 1.0 F F18 1 0.11266438 0.04305123 0.35592852 1.0 F F19 1 0.11266438 0.04305123 0.64407148 1.0 ",0,0,"# generated using pymatgen data_Bi3O2F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60828970 _cell_length_b 5.92213649 _cell_length_c 28.27066100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi3O2F5 _chemical_formula_sum 'Bi6 O4 F10' _cell_volume 938.95507745 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.82597831 0.20118127 0.59705603 1.0 Bi Bi1 1 0.82597831 0.20118127 0.40294397 1.0 Bi Bi2 1 0.76263995 0.77695136 0.50000000 1.0 Bi Bi3 1 0.32597831 0.79881873 0.40294397 1.0 Bi Bi4 1 0.32597831 0.79881873 0.59705603 1.0 Bi Bi5 1 0.26263995 0.22304864 0.50000000 1.0 O O6 1 0.54013269 0.02325666 0.44967048 1.0 O O7 1 0.54013269 0.02325666 0.55032952 1.0 O O8 1 0.04013269 0.97674334 0.55032952 1.0 O O9 1 0.04013269 0.97674334 0.44967048 1.0 F F10 1 0.85195467 0.34648306 0.50000000 1.0 F F11 1 0.67823832 0.58967935 0.42238846 1.0 F F12 1 0.67823832 0.58967935 0.57761154 1.0 F F13 1 0.61266438 0.95694877 0.64407148 1.0 F F14 1 0.61266438 0.95694877 0.35592852 1.0 F F15 1 0.35195467 0.65351694 0.50000000 1.0 F F16 1 0.17823832 0.41032065 0.57761154 1.0 F F17 1 0.17823832 0.41032065 0.42238846 1.0 F F18 1 0.11266438 0.04305123 0.35592852 1.0 F F19 1 0.11266438 0.04305123 0.64407148 1.0 " 188,188,2dm-404__SiO.cif,0,0,SiO,0,"['Si', 'O']","# generated using pymatgen data_SiO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71182913 _cell_length_b 4.89454880 _cell_length_c 22.71965900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO _chemical_formula_sum 'Si4 O4' _cell_volume 635.16956285 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.25000000 0.44933786 0.04658436 1.0 Si Si1 1 0.75000000 0.55066214 0.95341564 1.0 Si Si2 1 0.25000000 0.94933786 0.95341564 1.0 Si Si3 1 0.75000000 0.05066214 0.04658436 1.0 O O4 1 0.25000000 0.62756425 0.98164837 1.0 O O5 1 0.75000000 0.37243575 0.01835163 1.0 O O6 1 0.25000000 0.12756425 0.01835163 1.0 O O7 1 0.75000000 0.87243575 0.98164837 1.0 ",0,0,"# generated using pymatgen data_SiO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71182913 _cell_length_b 4.89454880 _cell_length_c 22.71965900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO _chemical_formula_sum 'Si4 O4' _cell_volume 635.16956285 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.25000000 0.44933786 0.04658436 1.0 Si Si1 1 0.75000000 0.55066214 0.95341564 1.0 Si Si2 1 0.25000000 0.94933786 0.95341564 1.0 Si Si3 1 0.75000000 0.05066214 0.04658436 1.0 O O4 1 0.25000000 0.62756425 0.98164837 1.0 O O5 1 0.75000000 0.37243575 0.01835163 1.0 O O6 1 0.25000000 0.12756425 0.01835163 1.0 O O7 1 0.75000000 0.87243575 0.98164837 1.0 " 189,189,2dm-2690__BeCl2.cif,0,0,BeCl2,0,"['Be', 'Cl']","# generated using pymatgen data_BeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38233300 _cell_length_b 5.50386400 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCl2 _chemical_formula_sum 'Be2 Cl4' _cell_volume 438.38017091 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.50000000 0.00000000 0.00000000 1.0 Be Be1 1 0.50000000 0.50000000 0.00000000 1.0 Cl Cl2 1 0.50000000 0.75000000 0.93560300 1.0 Cl Cl3 1 0.00000000 0.75000000 0.04730400 1.0 Cl Cl4 1 0.50000000 0.25000000 0.06439700 1.0 Cl Cl5 1 0.00000000 0.25000000 0.95269600 1.0 ",0,0,"# generated using pymatgen data_BeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38233300 _cell_length_b 5.50386400 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCl2 _chemical_formula_sum 'Be2 Cl4' _cell_volume 438.38017091 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.50000000 0.00000000 0.00000000 1.0 Be Be1 1 0.50000000 0.50000000 0.00000000 1.0 Cl Cl2 1 0.50000000 0.75000000 0.93560300 1.0 Cl Cl3 1 0.00000000 0.75000000 0.04730400 1.0 Cl Cl4 1 0.50000000 0.25000000 0.06439700 1.0 Cl Cl5 1 0.00000000 0.25000000 0.95269600 1.0 " 190,190,2dm-3846__ZrBrN.cif,0,0,ZrBrN,0,"['Zr', 'Br', 'N']","# generated using pymatgen data_ZrBrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63648035 _cell_length_b 4.15704475 _cell_length_c 25.98682400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBrN _chemical_formula_sum 'Zr2 Br2 N2' _cell_volume 392.84311849 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.50000000 0.53440415 1.0 Zr Zr1 1 0.50000000 0.00000000 0.46559585 1.0 Br Br2 1 0.00000000 0.00000000 0.38500416 1.0 Br Br3 1 0.50000000 0.50000000 0.61499584 1.0 N N4 1 0.00000000 0.00000000 0.51122401 1.0 N N5 1 0.50000000 0.50000000 0.48877599 1.0 ",0,0,"# generated using pymatgen data_ZrBrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63648035 _cell_length_b 4.15704475 _cell_length_c 25.98682400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBrN _chemical_formula_sum 'Zr2 Br2 N2' _cell_volume 392.84311849 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.50000000 0.53440415 1.0 Zr Zr1 1 0.50000000 0.00000000 0.46559585 1.0 Br Br2 1 0.00000000 0.00000000 0.38500416 1.0 Br Br3 1 0.50000000 0.50000000 0.61499584 1.0 N N4 1 0.00000000 0.00000000 0.51122401 1.0 N N5 1 0.50000000 0.50000000 0.48877599 1.0 " 191,191,2dm-2538__BeBr2.cif,0,0,BeBr2,0,"['Be', 'Br']","# generated using pymatgen data_BeBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63389618 _cell_length_b 5.91692391 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeBr2 _chemical_formula_sum 'Be2 Br4' _cell_volume 506.33196398 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.50000000 0.00000000 0.00000000 1.0 Be Be1 1 0.50000000 0.50000000 0.00000000 1.0 Br Br2 1 0.50000000 0.75000000 0.93010070 1.0 Br Br3 1 0.00000000 0.75000000 0.05159301 1.0 Br Br4 1 0.50000000 0.25000000 0.06989930 1.0 Br Br5 1 0.00000000 0.25000000 0.94840699 1.0 ",0,0,"# generated using pymatgen data_BeBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63389618 _cell_length_b 5.91692391 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeBr2 _chemical_formula_sum 'Be2 Br4' _cell_volume 506.33196398 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.50000000 0.00000000 0.00000000 1.0 Be Be1 1 0.50000000 0.50000000 0.00000000 1.0 Br Br2 1 0.50000000 0.75000000 0.93010070 1.0 Br Br3 1 0.00000000 0.75000000 0.05159301 1.0 Br Br4 1 0.50000000 0.25000000 0.06989930 1.0 Br Br5 1 0.00000000 0.25000000 0.94840699 1.0 " 192,192,loop_05__loop05_bg0p2_rank01__part073__sample_0147.cif,0,0,Cu2Te2WSe2,0,"['Cu', 'Te', 'W', 'Se']","# generated using pymatgen data_Cu2Te2WSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63159425 _cell_length_b 5.62945449 _cell_length_c 22.98122406 _cell_angle_alpha 90.00369144 _cell_angle_beta 90.01724197 _cell_angle_gamma 92.04252837 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2Te2WSe2 _chemical_formula_sum 'Cu2 Te2 W1 Se2' _cell_volume 728.10629788 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.68125025 0.43394711 0.56138403 1.0 Cu Cu1 1 0.18116243 0.93356754 0.56118489 1.0 Te Te2 1 0.94034012 0.19284009 0.63066879 1.0 Te Te3 1 0.42328761 0.67621762 0.63071219 1.0 W W4 1 0.68136849 0.93437117 0.56066836 1.0 Se Se5 1 0.44436270 0.17102438 0.49952219 1.0 Se Se6 1 0.91750607 0.69659624 0.49944912 1.0 ",0,0,"# generated using pymatgen data_Cu2Te2WSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63159425 _cell_length_b 5.62945449 _cell_length_c 22.98122406 _cell_angle_alpha 90.00369144 _cell_angle_beta 90.01724197 _cell_angle_gamma 92.04252837 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2Te2WSe2 _chemical_formula_sum 'Cu2 Te2 W1 Se2' _cell_volume 728.10629788 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.68125025 0.43394711 0.56138403 1.0 Cu Cu1 1 0.18116243 0.93356754 0.56118489 1.0 Te Te2 1 0.94034012 0.19284009 0.63066879 1.0 Te Te3 1 0.42328761 0.67621762 0.63071219 1.0 W W4 1 0.68136849 0.93437117 0.56066836 1.0 Se Se5 1 0.44436270 0.17102438 0.49952219 1.0 Se Se6 1 0.91750607 0.69659624 0.49944912 1.0 " 193,193,2dm-4928__ZnSe.cif,0,0,ZnSe,0,"['Zn', 'Se']","# generated using pymatgen data_ZnSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09306280 _cell_length_b 4.09306280 _cell_length_c 23.02446372 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSe _chemical_formula_sum 'Zn2 Se2' _cell_volume 385.73259564 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.50000000 1.0 Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0 Se Se2 1 0.50000000 0.00000000 0.43485123 1.0 Se Se3 1 0.00000000 0.50000000 0.56514877 1.0 ",0,0,"# generated using pymatgen data_ZnSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09306280 _cell_length_b 4.09306280 _cell_length_c 23.02446372 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSe _chemical_formula_sum 'Zn2 Se2' _cell_volume 385.73259564 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.50000000 1.0 Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0 Se Se2 1 0.50000000 0.00000000 0.43485123 1.0 Se Se3 1 0.00000000 0.50000000 0.56514877 1.0 " 194,194,2dm-784__P2C.cif,0,0,P2C,0,"['P', 'C']","# generated using pymatgen data_P2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04659641 _cell_length_b 8.68005649 _cell_length_c 26.14977500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2C _chemical_formula_sum 'P8 C4' _cell_volume 691.52109677 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.32251232 0.57761388 1.0 P P1 1 0.00000000 0.82251232 0.61022912 1.0 P P2 1 0.00000000 0.27697299 0.69324866 1.0 P P3 1 0.00000000 0.77697299 0.49459534 1.0 P P4 1 0.50000000 0.12406193 0.66212260 1.0 P P5 1 0.50000000 0.62406193 0.52571940 1.0 P P6 1 0.50000000 0.05515533 0.53578228 1.0 P P7 1 0.50000000 0.55515533 0.65206072 1.0 C C8 1 0.00000000 0.42700713 0.63912173 1.0 C C9 1 0.00000000 0.92700713 0.54872127 1.0 C C10 1 0.50000000 0.19304330 0.59169322 1.0 C C11 1 0.50000000 0.69304330 0.59614878 1.0 ",0,0,"# generated using pymatgen data_P2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04659641 _cell_length_b 8.68005649 _cell_length_c 26.14977500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2C _chemical_formula_sum 'P8 C4' _cell_volume 691.52109677 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.32251232 0.57761388 1.0 P P1 1 0.00000000 0.82251232 0.61022912 1.0 P P2 1 0.00000000 0.27697299 0.69324866 1.0 P P3 1 0.00000000 0.77697299 0.49459534 1.0 P P4 1 0.50000000 0.12406193 0.66212260 1.0 P P5 1 0.50000000 0.62406193 0.52571940 1.0 P P6 1 0.50000000 0.05515533 0.53578228 1.0 P P7 1 0.50000000 0.55515533 0.65206072 1.0 C C8 1 0.00000000 0.42700713 0.63912173 1.0 C C9 1 0.00000000 0.92700713 0.54872127 1.0 C C10 1 0.50000000 0.19304330 0.59169322 1.0 C C11 1 0.50000000 0.69304330 0.59614878 1.0 " 195,195,2dm-6222__KF.cif,0,0,KF,0,"['K', 'F']","# generated using pymatgen data_KF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64459103 _cell_length_b 3.64459103 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KF _chemical_formula_sum 'K1 F1' _cell_volume 265.66087552 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1.0 F F1 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_KF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64459103 _cell_length_b 3.64459103 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KF _chemical_formula_sum 'K1 F1' _cell_volume 265.66087552 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1.0 F F1 1 0.00000000 0.00000000 0.50000000 1.0 " 196,196,2dm-3642__AsO2.cif,0,0,AsO2,0,"['As', 'O']","# generated using pymatgen data_AsO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33105822 _cell_length_b 7.46454352 _cell_length_c 25.99583100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsO2 _chemical_formula_sum 'As4 O8' _cell_volume 1034.47591753 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.69316176 0.50358807 1.0 As As1 1 0.50000000 0.19316176 0.49641193 1.0 As As2 1 0.00000000 0.32838102 0.43823125 1.0 As As3 1 0.50000000 0.82838102 0.56176875 1.0 O O4 1 0.00000000 0.44988027 0.38627061 1.0 O O5 1 0.50000000 0.94988027 0.61372939 1.0 O O6 1 0.00000000 0.44834029 0.49791206 1.0 O O7 1 0.50000000 0.94834029 0.50208794 1.0 O O8 1 0.24810715 0.67831283 0.55190944 1.0 O O9 1 0.25189285 0.17831283 0.44809056 1.0 O O10 1 0.75189285 0.67831283 0.55190944 1.0 O O11 1 0.74810715 0.17831283 0.44809056 1.0 ",0,0,"# generated using pymatgen data_AsO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33105822 _cell_length_b 7.46454352 _cell_length_c 25.99583100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsO2 _chemical_formula_sum 'As4 O8' _cell_volume 1034.47591753 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.69316176 0.50358807 1.0 As As1 1 0.50000000 0.19316176 0.49641193 1.0 As As2 1 0.00000000 0.32838102 0.43823125 1.0 As As3 1 0.50000000 0.82838102 0.56176875 1.0 O O4 1 0.00000000 0.44988027 0.38627061 1.0 O O5 1 0.50000000 0.94988027 0.61372939 1.0 O O6 1 0.00000000 0.44834029 0.49791206 1.0 O O7 1 0.50000000 0.94834029 0.50208794 1.0 O O8 1 0.24810715 0.67831283 0.55190944 1.0 O O9 1 0.25189285 0.17831283 0.44809056 1.0 O O10 1 0.75189285 0.67831283 0.55190944 1.0 O O11 1 0.74810715 0.17831283 0.44809056 1.0 " 197,197,2dm-732__GeSb2.cif,0,0,GeSb2,0,"['Ge', 'Sb']","# generated using pymatgen data_GeSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14689627 _cell_length_b 11.59898612 _cell_length_c 25.60771800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeSb2 _chemical_formula_sum 'Ge4 Sb8' _cell_volume 1231.72591648 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.41622311 0.68274783 1.0 Ge Ge1 1 0.00000000 0.91622311 0.56413717 1.0 Ge Ge2 1 0.50000000 0.19980790 0.60651063 1.0 Ge Ge3 1 0.50000000 0.69980790 0.64037437 1.0 Sb Sb4 1 0.00000000 0.34110289 0.58403563 1.0 Sb Sb5 1 0.00000000 0.84110289 0.66284937 1.0 Sb Sb6 1 0.00000000 0.24004134 0.75129846 1.0 Sb Sb7 1 0.00000000 0.74004134 0.49558654 1.0 Sb Sb8 1 0.50000000 0.10318926 0.70384516 1.0 Sb Sb9 1 0.50000000 0.60318926 0.54303984 1.0 Sb Sb10 1 0.50000000 0.04296350 0.52924130 1.0 Sb Sb11 1 0.50000000 0.54296350 0.71764270 1.0 ",0,0,"# generated using pymatgen data_GeSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14689627 _cell_length_b 11.59898612 _cell_length_c 25.60771800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeSb2 _chemical_formula_sum 'Ge4 Sb8' _cell_volume 1231.72591648 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.41622311 0.68274783 1.0 Ge Ge1 1 0.00000000 0.91622311 0.56413717 1.0 Ge Ge2 1 0.50000000 0.19980790 0.60651063 1.0 Ge Ge3 1 0.50000000 0.69980790 0.64037437 1.0 Sb Sb4 1 0.00000000 0.34110289 0.58403563 1.0 Sb Sb5 1 0.00000000 0.84110289 0.66284937 1.0 Sb Sb6 1 0.00000000 0.24004134 0.75129846 1.0 Sb Sb7 1 0.00000000 0.74004134 0.49558654 1.0 Sb Sb8 1 0.50000000 0.10318926 0.70384516 1.0 Sb Sb9 1 0.50000000 0.60318926 0.54303984 1.0 Sb Sb10 1 0.50000000 0.04296350 0.52924130 1.0 Sb Sb11 1 0.50000000 0.54296350 0.71764270 1.0 " 198,198,2dm-5093__RbAuS.cif,0,0,RbAuS,0,"['Rb', 'Au', 'S']","# generated using pymatgen data_RbAuS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.42810305 _cell_length_b 7.92005954 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbAuS _chemical_formula_sum 'Rb2 Au2 S2' _cell_volume 1018.21917771 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.63556977 0.50000000 1.0 Rb Rb1 1 0.75000000 0.36443023 0.50000000 1.0 Au Au2 1 0.00000000 0.00000000 0.50000000 1.0 Au Au3 1 0.50000000 0.00000000 0.50000000 1.0 S S4 1 0.25000000 0.21695230 0.50000000 1.0 S S5 1 0.75000000 0.78304770 0.50000000 1.0 ",0,0,"# generated using pymatgen data_RbAuS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.42810305 _cell_length_b 7.92005954 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbAuS _chemical_formula_sum 'Rb2 Au2 S2' _cell_volume 1018.21917771 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.63556977 0.50000000 1.0 Rb Rb1 1 0.75000000 0.36443023 0.50000000 1.0 Au Au2 1 0.00000000 0.00000000 0.50000000 1.0 Au Au3 1 0.50000000 0.00000000 0.50000000 1.0 S S4 1 0.25000000 0.21695230 0.50000000 1.0 S S5 1 0.75000000 0.78304770 0.50000000 1.0 " 199,199,2dm-6361__RbCl.cif,0,0,RbCl,0,"['Rb', 'Cl']","# generated using pymatgen data_RbCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53314939 _cell_length_b 4.53314939 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCl _chemical_formula_sum 'Rb1 Cl1' _cell_volume 410.98886784 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0 Cl Cl1 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_RbCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53314939 _cell_length_b 4.53314939 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCl _chemical_formula_sum 'Rb1 Cl1' _cell_volume 410.98886784 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0 Cl Cl1 1 0.00000000 0.00000000 0.50000000 1.0 " 200,200,2dm-5265__Li2SO4.cif,0,0,Li2SO4,0,"['Li', 'S', 'O']","# generated using pymatgen data_Li2SO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86563830 _cell_length_b 8.17942409 _cell_length_c 22.41235100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SO4 _chemical_formula_sum 'Li4 S2 O8' _cell_volume 1075.28953864 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.50000000 0.50000000 1.0 Li Li1 1 0.75000000 0.13897717 0.50000000 1.0 Li Li2 1 0.50000000 0.50000000 0.50000000 1.0 Li Li3 1 0.25000000 0.86102283 0.50000000 1.0 S S4 1 0.25000000 0.16918942 0.50000000 1.0 S S5 1 0.75000000 0.83081058 0.50000000 1.0 O O6 1 0.75000000 0.93266568 0.44668671 1.0 O O7 1 0.75000000 0.93266568 0.55331329 1.0 O O8 1 0.95821894 0.71864872 0.50000000 1.0 O O9 1 0.25000000 0.06733432 0.55331329 1.0 O O10 1 0.54178106 0.71864872 0.50000000 1.0 O O11 1 0.25000000 0.06733432 0.44668671 1.0 O O12 1 0.04178106 0.28135128 0.50000000 1.0 O O13 1 0.45821894 0.28135128 0.50000000 1.0 ",0,0,"# generated using pymatgen data_Li2SO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86563830 _cell_length_b 8.17942409 _cell_length_c 22.41235100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SO4 _chemical_formula_sum 'Li4 S2 O8' _cell_volume 1075.28953864 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.50000000 0.50000000 1.0 Li Li1 1 0.75000000 0.13897717 0.50000000 1.0 Li Li2 1 0.50000000 0.50000000 0.50000000 1.0 Li Li3 1 0.25000000 0.86102283 0.50000000 1.0 S S4 1 0.25000000 0.16918942 0.50000000 1.0 S S5 1 0.75000000 0.83081058 0.50000000 1.0 O O6 1 0.75000000 0.93266568 0.44668671 1.0 O O7 1 0.75000000 0.93266568 0.55331329 1.0 O O8 1 0.95821894 0.71864872 0.50000000 1.0 O O9 1 0.25000000 0.06733432 0.55331329 1.0 O O10 1 0.54178106 0.71864872 0.50000000 1.0 O O11 1 0.25000000 0.06733432 0.44668671 1.0 O O12 1 0.04178106 0.28135128 0.50000000 1.0 O O13 1 0.45821894 0.28135128 0.50000000 1.0 " 201,201,loop_05__loop05_bg0p2_rank15__part098__sample_0387.cif,0,0,CaHgBr4,0,"['Ca', 'Hg', 'Br']","# generated using pymatgen data_CaHgBr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.13624466 _cell_length_b 8.13878119 _cell_length_c 24.49374580 _cell_angle_alpha 90.02112868 _cell_angle_beta 90.00102086 _cell_angle_gamma 89.98018743 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaHgBr4 _chemical_formula_sum 'Ca2 Hg2 Br8' _cell_volume 1422.60475022 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.51599583 0.25815780 0.57600051 1.0 Ca Ca1 1 0.01570328 0.75804527 0.57591873 1.0 Hg Hg2 1 0.01631187 0.25764722 0.57604039 1.0 Hg Hg3 1 0.51613814 0.75770375 0.57582093 1.0 Br Br4 1 0.73943679 0.75820496 0.49209072 1.0 Br Br5 1 0.29252352 0.75872942 0.65954306 1.0 Br Br6 1 0.76578460 0.00843892 0.63082295 1.0 Br Br7 1 0.76567546 0.50857516 0.63080957 1.0 Br Br8 1 0.23919802 0.25937286 0.65981661 1.0 Br Br9 1 0.79269326 0.25807331 0.49234201 1.0 Br Br10 1 0.26579238 0.50816687 0.52112230 1.0 Br Br11 1 0.26578022 0.00831621 0.52115340 1.0 ",0,0,"# generated using pymatgen data_CaHgBr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.13624466 _cell_length_b 8.13878119 _cell_length_c 24.49374580 _cell_angle_alpha 90.02112868 _cell_angle_beta 90.00102086 _cell_angle_gamma 89.98018743 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaHgBr4 _chemical_formula_sum 'Ca2 Hg2 Br8' _cell_volume 1422.60475022 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.51599583 0.25815780 0.57600051 1.0 Ca Ca1 1 0.01570328 0.75804527 0.57591873 1.0 Hg Hg2 1 0.01631187 0.25764722 0.57604039 1.0 Hg Hg3 1 0.51613814 0.75770375 0.57582093 1.0 Br Br4 1 0.73943679 0.75820496 0.49209072 1.0 Br Br5 1 0.29252352 0.75872942 0.65954306 1.0 Br Br6 1 0.76578460 0.00843892 0.63082295 1.0 Br Br7 1 0.76567546 0.50857516 0.63080957 1.0 Br Br8 1 0.23919802 0.25937286 0.65981661 1.0 Br Br9 1 0.79269326 0.25807331 0.49234201 1.0 Br Br10 1 0.26579238 0.50816687 0.52112230 1.0 Br Br11 1 0.26578022 0.00831621 0.52115340 1.0 " 202,202,2dm-1106__Ta2O5.cif,0,0,Ta2O5,0,"['Ta', 'O']","# generated using pymatgen data_Ta2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07120797 _cell_length_b 3.87382873 _cell_length_c 26.15497400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2O5 _chemical_formula_sum 'Ta4 O10' _cell_volume 716.45401166 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000000 0.32068777 0.46764646 1.0 Ta Ta1 1 0.50000000 0.32918695 0.41598176 1.0 Ta Ta2 1 0.00000000 0.82918695 0.35929424 1.0 Ta Ta3 1 0.50000000 0.82068777 0.30762854 1.0 O O4 1 0.00000000 0.32894218 0.37455023 1.0 O O5 1 0.71660163 0.33073278 0.45525189 1.0 O O6 1 0.28339837 0.33073278 0.45525189 1.0 O O7 1 0.00000000 0.82599661 0.43994601 1.0 O O8 1 0.50000000 0.32599661 0.33532999 1.0 O O9 1 0.21660163 0.83073278 0.32002311 1.0 O O10 1 0.78339837 0.83073278 0.32002311 1.0 O O11 1 0.50000000 0.82894218 0.40072477 1.0 O O12 1 0.50000000 0.79761792 0.24163232 1.0 O O13 1 0.00000000 0.29761792 0.53364268 1.0 ",0,0,"# generated using pymatgen data_Ta2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07120797 _cell_length_b 3.87382873 _cell_length_c 26.15497400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2O5 _chemical_formula_sum 'Ta4 O10' _cell_volume 716.45401166 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000000 0.32068777 0.46764646 1.0 Ta Ta1 1 0.50000000 0.32918695 0.41598176 1.0 Ta Ta2 1 0.00000000 0.82918695 0.35929424 1.0 Ta Ta3 1 0.50000000 0.82068777 0.30762854 1.0 O O4 1 0.00000000 0.32894218 0.37455023 1.0 O O5 1 0.71660163 0.33073278 0.45525189 1.0 O O6 1 0.28339837 0.33073278 0.45525189 1.0 O O7 1 0.00000000 0.82599661 0.43994601 1.0 O O8 1 0.50000000 0.32599661 0.33532999 1.0 O O9 1 0.21660163 0.83073278 0.32002311 1.0 O O10 1 0.78339837 0.83073278 0.32002311 1.0 O O11 1 0.50000000 0.82894218 0.40072477 1.0 O O12 1 0.50000000 0.79761792 0.24163232 1.0 O O13 1 0.00000000 0.29761792 0.53364268 1.0 " 203,203,2dm-4609__HfBrN.cif,0,0,HfBrN,0,"['Hf', 'Br', 'N']","# generated using pymatgen data_HfBrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57109980 _cell_length_b 4.10801185 _cell_length_c 25.91277800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBrN _chemical_formula_sum 'Hf2 Br2 N2' _cell_volume 380.14357046 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.50000000 0.50000000 0.53359371 1.0 Hf Hf1 1 0.00000000 0.00000000 0.46640629 1.0 Br Br2 1 0.50000000 0.00000000 0.38611248 1.0 Br Br3 1 0.00000000 0.50000000 0.61388752 1.0 N N4 1 0.50000000 0.00000000 0.51160260 1.0 N N5 1 0.00000000 0.50000000 0.48839740 1.0 ",0,0,"# generated using pymatgen data_HfBrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57109980 _cell_length_b 4.10801185 _cell_length_c 25.91277800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBrN _chemical_formula_sum 'Hf2 Br2 N2' _cell_volume 380.14357046 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.50000000 0.50000000 0.53359371 1.0 Hf Hf1 1 0.00000000 0.00000000 0.46640629 1.0 Br Br2 1 0.50000000 0.00000000 0.38611248 1.0 Br Br3 1 0.00000000 0.50000000 0.61388752 1.0 N N4 1 0.50000000 0.00000000 0.51160260 1.0 N N5 1 0.00000000 0.50000000 0.48839740 1.0 " 204,204,loop_05__loop05_bg0p2_rank08__part170__sample_0856.cif,0,0,CdSeBr,0,"['Cd', 'Se', 'Br']","# generated using pymatgen data_CdSeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.50996361 _cell_length_b 7.92850754 _cell_length_c 24.44404030 _cell_angle_alpha 90.01425141 _cell_angle_beta 90.02870098 _cell_angle_gamma 89.95385994 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdSeBr _chemical_formula_sum 'Cd4 Se4 Br4' _cell_volume 1455.46597930 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.90187527 0.73571413 0.82412011 1.0 Cd Cd1 1 0.40058538 0.71871752 0.88684329 1.0 Cd Cd2 1 0.40090501 0.23486271 0.88720258 1.0 Cd Cd3 1 0.90039871 0.21935993 0.82579944 1.0 Se Se4 1 0.22357396 0.32603648 0.79753683 1.0 Se Se5 1 0.22518238 0.62806625 0.79679629 1.0 Se Se6 1 0.72375403 0.12665393 0.91529625 1.0 Se Se7 1 0.72471716 0.82451848 0.91399385 1.0 Br Br8 1 0.18458951 0.97698179 0.91498927 1.0 Br Br9 1 0.85698485 0.97934666 0.75051443 1.0 Br Br10 1 0.68484082 0.47725849 0.79737082 1.0 Br Br11 1 0.35702150 0.47742759 0.96149965 1.0 ",0,0,"# generated using pymatgen data_CdSeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.50996361 _cell_length_b 7.92850754 _cell_length_c 24.44404030 _cell_angle_alpha 90.01425141 _cell_angle_beta 90.02870098 _cell_angle_gamma 89.95385994 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdSeBr _chemical_formula_sum 'Cd4 Se4 Br4' _cell_volume 1455.46597930 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.90187527 0.73571413 0.82412011 1.0 Cd Cd1 1 0.40058538 0.71871752 0.88684329 1.0 Cd Cd2 1 0.40090501 0.23486271 0.88720258 1.0 Cd Cd3 1 0.90039871 0.21935993 0.82579944 1.0 Se Se4 1 0.22357396 0.32603648 0.79753683 1.0 Se Se5 1 0.22518238 0.62806625 0.79679629 1.0 Se Se6 1 0.72375403 0.12665393 0.91529625 1.0 Se Se7 1 0.72471716 0.82451848 0.91399385 1.0 Br Br8 1 0.18458951 0.97698179 0.91498927 1.0 Br Br9 1 0.85698485 0.97934666 0.75051443 1.0 Br Br10 1 0.68484082 0.47725849 0.79737082 1.0 Br Br11 1 0.35702150 0.47742759 0.96149965 1.0 " 205,205,2dm-4257__YIO.cif,0,0,YIO,0,"['Y', 'I', 'O']","# generated using pymatgen data_YIO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94156885 _cell_length_b 3.94156885 _cell_length_c 26.05377700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YIO _chemical_formula_sum 'Y2 I2 O2' _cell_volume 404.77056757 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000000 0.00000000 0.45740647 1.0 Y Y1 1 0.00000000 0.50000000 0.54259353 1.0 I I2 1 0.50000000 0.00000000 0.61577972 1.0 I I3 1 0.00000000 0.50000000 0.38422028 1.0 O O4 1 0.00000000 0.00000000 0.50000000 1.0 O O5 1 0.50000000 0.50000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_YIO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94156885 _cell_length_b 3.94156885 _cell_length_c 26.05377700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YIO _chemical_formula_sum 'Y2 I2 O2' _cell_volume 404.77056757 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000000 0.00000000 0.45740647 1.0 Y Y1 1 0.00000000 0.50000000 0.54259353 1.0 I I2 1 0.50000000 0.00000000 0.61577972 1.0 I I3 1 0.00000000 0.50000000 0.38422028 1.0 O O4 1 0.00000000 0.00000000 0.50000000 1.0 O O5 1 0.50000000 0.50000000 0.50000000 1.0 " 206,206,2dm-5323__ScClO.cif,0,0,ScClO,0,"['Sc', 'Cl', 'O']","# generated using pymatgen data_ScClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54429696 _cell_length_b 3.54429696 _cell_length_c 25.14537300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScClO _chemical_formula_sum 'Sc2 Cl2 O2' _cell_volume 315.87720509 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.50000000 0.45720420 1.0 Sc Sc1 1 0.50000000 0.00000000 0.54279580 1.0 Cl Cl2 1 0.00000000 0.50000000 0.60189735 1.0 Cl Cl3 1 0.50000000 0.00000000 0.39810265 1.0 O O4 1 0.00000000 0.00000000 0.50000000 1.0 O O5 1 0.50000000 0.50000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_ScClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54429696 _cell_length_b 3.54429696 _cell_length_c 25.14537300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScClO _chemical_formula_sum 'Sc2 Cl2 O2' _cell_volume 315.87720509 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.50000000 0.45720420 1.0 Sc Sc1 1 0.50000000 0.00000000 0.54279580 1.0 Cl Cl2 1 0.00000000 0.50000000 0.60189735 1.0 Cl Cl3 1 0.50000000 0.00000000 0.39810265 1.0 O O4 1 0.00000000 0.00000000 0.50000000 1.0 O O5 1 0.50000000 0.50000000 0.50000000 1.0 " 207,207,loop_05__loop05_bg0p2_rank17__part188__sample_0010.cif,0,0,SrDyCl6,0,"['Sr', 'Dy', 'Cl']","# generated using pymatgen data_SrDyCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95250439 _cell_length_b 8.53541482 _cell_length_c 24.34761620 _cell_angle_alpha 89.97358670 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrDyCl6 _chemical_formula_sum 'Sr1 Dy1 Cl6' _cell_volume 821.39753392 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.08392000 0.89609817 0.36055165 1.0 Dy Dy1 1 0.58392000 0.39589135 0.35801311 1.0 Cl Cl2 1 0.58392000 0.89586045 0.44501990 1.0 Cl Cl3 1 0.08392000 0.56650618 0.41561517 1.0 Cl Cl4 1 0.08392000 0.39551769 0.28347404 1.0 Cl Cl5 1 0.58392000 0.10292268 0.30787276 1.0 Cl Cl6 1 0.58392000 0.68886265 0.30792025 1.0 Cl Cl7 1 0.08392000 0.22487803 0.41566879 1.0 ",0,0,"# generated using pymatgen data_SrDyCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95250439 _cell_length_b 8.53541482 _cell_length_c 24.34761620 _cell_angle_alpha 89.97358670 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrDyCl6 _chemical_formula_sum 'Sr1 Dy1 Cl6' _cell_volume 821.39753392 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.08392000 0.89609817 0.36055165 1.0 Dy Dy1 1 0.58392000 0.39589135 0.35801311 1.0 Cl Cl2 1 0.58392000 0.89586045 0.44501990 1.0 Cl Cl3 1 0.08392000 0.56650618 0.41561517 1.0 Cl Cl4 1 0.08392000 0.39551769 0.28347404 1.0 Cl Cl5 1 0.58392000 0.10292268 0.30787276 1.0 Cl Cl6 1 0.58392000 0.68886265 0.30792025 1.0 Cl Cl7 1 0.08392000 0.22487803 0.41566879 1.0 " 208,208,2dm-5209__InTeClO3.cif,0,0,InTeClO3,0,"['In', 'Te', 'Cl', 'O']","# generated using pymatgen data_InTeClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94367888 _cell_length_b 7.16414312 _cell_length_c 26.69974700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InTeClO3 _chemical_formula_sum 'In4 Te4 Cl4 O12' _cell_volume 1328.19251205 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.24997259 0.74963806 0.44349504 1.0 In In1 1 0.75002741 0.25036194 0.55650496 1.0 In In2 1 0.74997259 0.75036194 0.55650496 1.0 In In3 1 0.25002741 0.24963806 0.44349504 1.0 Te Te4 1 0.26624069 0.50012731 0.56234491 1.0 Te Te5 1 0.76624069 0.99987269 0.43765509 1.0 Te Te6 1 0.23375931 0.00012731 0.56234491 1.0 Te Te7 1 0.73375931 0.49987269 0.43765509 1.0 Cl Cl8 1 0.29442601 0.99969085 0.37454889 1.0 Cl Cl9 1 0.70557399 0.00030915 0.62545111 1.0 Cl Cl10 1 0.20557399 0.49969085 0.37454889 1.0 Cl Cl11 1 0.79442601 0.50030915 0.62545111 1.0 O O12 1 0.21727833 0.49982128 0.49070392 1.0 O O13 1 0.55583930 0.29330375 0.44244347 1.0 O O14 1 0.94416070 0.79330375 0.44244347 1.0 O O15 1 0.44422615 0.29370260 0.55765562 1.0 O O16 1 0.05577385 0.79370260 0.55765562 1.0 O O17 1 0.94422615 0.20629740 0.44234438 1.0 O O18 1 0.55577385 0.70629740 0.44234438 1.0 O O19 1 0.44416070 0.70669625 0.55755653 1.0 O O20 1 0.28272167 0.99982128 0.49070392 1.0 O O21 1 0.78272167 0.50017872 0.50929608 1.0 O O22 1 0.71727833 0.00017872 0.50929608 1.0 O O23 1 0.05583930 0.20669625 0.55755653 1.0 ",0,0,"# generated using pymatgen data_InTeClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94367888 _cell_length_b 7.16414312 _cell_length_c 26.69974700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InTeClO3 _chemical_formula_sum 'In4 Te4 Cl4 O12' _cell_volume 1328.19251205 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.24997259 0.74963806 0.44349504 1.0 In In1 1 0.75002741 0.25036194 0.55650496 1.0 In In2 1 0.74997259 0.75036194 0.55650496 1.0 In In3 1 0.25002741 0.24963806 0.44349504 1.0 Te Te4 1 0.26624069 0.50012731 0.56234491 1.0 Te Te5 1 0.76624069 0.99987269 0.43765509 1.0 Te Te6 1 0.23375931 0.00012731 0.56234491 1.0 Te Te7 1 0.73375931 0.49987269 0.43765509 1.0 Cl Cl8 1 0.29442601 0.99969085 0.37454889 1.0 Cl Cl9 1 0.70557399 0.00030915 0.62545111 1.0 Cl Cl10 1 0.20557399 0.49969085 0.37454889 1.0 Cl Cl11 1 0.79442601 0.50030915 0.62545111 1.0 O O12 1 0.21727833 0.49982128 0.49070392 1.0 O O13 1 0.55583930 0.29330375 0.44244347 1.0 O O14 1 0.94416070 0.79330375 0.44244347 1.0 O O15 1 0.44422615 0.29370260 0.55765562 1.0 O O16 1 0.05577385 0.79370260 0.55765562 1.0 O O17 1 0.94422615 0.20629740 0.44234438 1.0 O O18 1 0.55577385 0.70629740 0.44234438 1.0 O O19 1 0.44416070 0.70669625 0.55755653 1.0 O O20 1 0.28272167 0.99982128 0.49070392 1.0 O O21 1 0.78272167 0.50017872 0.50929608 1.0 O O22 1 0.71727833 0.00017872 0.50929608 1.0 O O23 1 0.05583930 0.20669625 0.55755653 1.0 " 209,209,2dm-3523__GaTeCl.cif,0,0,GaTeCl,0,"['Ga', 'Te', 'Cl']","# generated using pymatgen data_GaTeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12901921 _cell_length_b 5.84637159 _cell_length_c 25.29698400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaTeCl _chemical_formula_sum 'Ga2 Te2 Cl2' _cell_volume 610.66364370 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.50000000 0.52788587 0.46337932 1.0 Ga Ga1 1 0.00000000 0.02788587 0.53662068 1.0 Te Te2 1 0.00000000 0.24844790 0.44510766 1.0 Te Te3 1 0.50000000 0.74844790 0.55489234 1.0 Cl Cl4 1 0.50000000 0.76457522 0.39558677 1.0 Cl Cl5 1 0.00000000 0.26457522 0.60441323 1.0 ",0,0,"# generated using pymatgen data_GaTeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12901921 _cell_length_b 5.84637159 _cell_length_c 25.29698400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaTeCl _chemical_formula_sum 'Ga2 Te2 Cl2' _cell_volume 610.66364370 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.50000000 0.52788587 0.46337932 1.0 Ga Ga1 1 0.00000000 0.02788587 0.53662068 1.0 Te Te2 1 0.00000000 0.24844790 0.44510766 1.0 Te Te3 1 0.50000000 0.74844790 0.55489234 1.0 Cl Cl4 1 0.50000000 0.76457522 0.39558677 1.0 Cl Cl5 1 0.00000000 0.26457522 0.60441323 1.0 " 210,210,2dm-5342__Pb2O3.cif,0,0,Pb2O3,0,"['Pb', 'O']","# generated using pymatgen data_Pb2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76333350 _cell_length_b 4.78203968 _cell_length_c 25.52661100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb2O3 _chemical_formula_sum 'Pb4 O6' _cell_volume 581.45662738 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.75017718 0.75000000 0.49958422 1.0 Pb Pb1 1 0.24982282 0.25000000 0.50041578 1.0 Pb Pb2 1 0.74790236 0.25000000 0.39255377 1.0 Pb Pb3 1 0.25209764 0.75000000 0.60744623 1.0 O O4 1 0.74744612 0.75000000 0.42007718 1.0 O O5 1 0.74996246 0.25000000 0.48737438 1.0 O O6 1 0.25003754 0.75000000 0.51262562 1.0 O O7 1 0.75083859 0.75000000 0.57899008 1.0 O O8 1 0.25255388 0.25000000 0.57992282 1.0 O O9 1 0.24916141 0.25000000 0.42100992 1.0 ",0,0,"# generated using pymatgen data_Pb2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76333350 _cell_length_b 4.78203968 _cell_length_c 25.52661100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb2O3 _chemical_formula_sum 'Pb4 O6' _cell_volume 581.45662738 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.75017718 0.75000000 0.49958422 1.0 Pb Pb1 1 0.24982282 0.25000000 0.50041578 1.0 Pb Pb2 1 0.74790236 0.25000000 0.39255377 1.0 Pb Pb3 1 0.25209764 0.75000000 0.60744623 1.0 O O4 1 0.74744612 0.75000000 0.42007718 1.0 O O5 1 0.74996246 0.25000000 0.48737438 1.0 O O6 1 0.25003754 0.75000000 0.51262562 1.0 O O7 1 0.75083859 0.75000000 0.57899008 1.0 O O8 1 0.25255388 0.25000000 0.57992282 1.0 O O9 1 0.24916141 0.25000000 0.42100992 1.0 " 211,211,2dm-3278__PbS.cif,0,0,PbS,0,"['Pb', 'S']","# generated using pymatgen data_PbS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92226068 _cell_length_b 5.95462898 _cell_length_c 22.16636300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbS _chemical_formula_sum 'Pb2 S2' _cell_volume 517.70886534 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.50000000 0.72668862 0.45151151 1.0 Pb Pb1 1 0.00000000 0.22668862 0.54848849 1.0 S S2 1 0.00000000 0.71426738 0.53458768 1.0 S S3 1 0.50000000 0.21426738 0.46541232 1.0 ",0,0,"# generated using pymatgen data_PbS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92226068 _cell_length_b 5.95462898 _cell_length_c 22.16636300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbS _chemical_formula_sum 'Pb2 S2' _cell_volume 517.70886534 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.50000000 0.72668862 0.45151151 1.0 Pb Pb1 1 0.00000000 0.22668862 0.54848849 1.0 S S2 1 0.00000000 0.71426738 0.53458768 1.0 S S3 1 0.50000000 0.21426738 0.46541232 1.0 " 212,212,2dm-3393__AgClO4.cif,0,0,AgClO4,0,"['Ag', 'Cl', 'O']","# generated using pymatgen data_AgClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78899688 _cell_length_b 4.78899688 _cell_length_c 21.72601500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgClO4 _chemical_formula_sum 'Ag1 Cl1 O4' _cell_volume 498.27509802 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.50000000 0.50000000 0.50000000 1.0 Cl Cl1 1 0.00000000 0.00000000 0.50000000 1.0 O O2 1 0.17409396 0.82590604 0.53972529 1.0 O O3 1 0.82590604 0.82590604 0.46027471 1.0 O O4 1 0.82590604 0.17409396 0.53972529 1.0 O O5 1 0.17409396 0.17409396 0.46027471 1.0 ",0,0,"# generated using pymatgen data_AgClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78899688 _cell_length_b 4.78899688 _cell_length_c 21.72601500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgClO4 _chemical_formula_sum 'Ag1 Cl1 O4' _cell_volume 498.27509802 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.50000000 0.50000000 0.50000000 1.0 Cl Cl1 1 0.00000000 0.00000000 0.50000000 1.0 O O2 1 0.17409396 0.82590604 0.53972529 1.0 O O3 1 0.82590604 0.82590604 0.46027471 1.0 O O4 1 0.82590604 0.17409396 0.53972529 1.0 O O5 1 0.17409396 0.17409396 0.46027471 1.0 " 213,213,2dm-5146__TlAsO4.cif,0,0,TlAsO4,0,"['Tl', 'As', 'O']","# generated using pymatgen data_TlAsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66472978 _cell_length_b 4.66472978 _cell_length_c 22.22090087 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlAsO4 _chemical_formula_sum 'Tl1 As1 O4' _cell_volume 483.52022378 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.00000000 0.00000000 0.50000000 1.0 As As1 1 0.50000000 0.50000000 0.50000000 1.0 O O2 1 0.29024868 0.70887860 0.54688630 1.0 O O3 1 0.29112240 0.29024868 0.45311370 1.0 O O4 1 0.70887860 0.70975232 0.45311370 1.0 O O5 1 0.70975232 0.29112240 0.54688630 1.0 ",0,0,"# generated using pymatgen data_TlAsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66472978 _cell_length_b 4.66472978 _cell_length_c 22.22090087 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlAsO4 _chemical_formula_sum 'Tl1 As1 O4' _cell_volume 483.52022378 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.00000000 0.00000000 0.50000000 1.0 As As1 1 0.50000000 0.50000000 0.50000000 1.0 O O2 1 0.29024868 0.70887860 0.54688630 1.0 O O3 1 0.29112240 0.29024868 0.45311370 1.0 O O4 1 0.70887860 0.70975232 0.45311370 1.0 O O5 1 0.70975232 0.29112240 0.54688630 1.0 " 214,214,2dm-1029__AlN.cif,0,0,AlN,0,"['Al', 'N']","# generated using pymatgen data_AlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63950338 _cell_length_b 3.63950338 _cell_length_c 23.94231900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlN _chemical_formula_sum 'Al2 N2' _cell_volume 317.13959482 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1.0 Al Al1 1 0.50000000 0.50000000 0.00000000 1.0 N N2 1 0.50000000 0.00000000 0.97690297 1.0 N N3 1 0.00000000 0.50000000 0.02309703 1.0 ",0,0,"# generated using pymatgen data_AlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63950338 _cell_length_b 3.63950338 _cell_length_c 23.94231900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlN _chemical_formula_sum 'Al2 N2' _cell_volume 317.13959482 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1.0 Al Al1 1 0.50000000 0.50000000 0.00000000 1.0 N N2 1 0.50000000 0.00000000 0.97690297 1.0 N N3 1 0.00000000 0.50000000 0.02309703 1.0 " 215,215,2dm-3079__CN2.cif,0,0,CN2,0,"['C', 'N']","# generated using pymatgen data_CN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31096334 _cell_length_b 3.31096334 _cell_length_c 21.52695700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CN2 _chemical_formula_sum 'C2 N4' _cell_volume 235.98879766 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.00000000 0.00000000 0.50000000 1.0 C C1 1 0.50000000 0.50000000 0.50000000 1.0 N N2 1 0.15479105 0.34520895 0.46464182 1.0 N N3 1 0.65479105 0.15479105 0.53535818 1.0 N N4 1 0.84520895 0.65479105 0.46464182 1.0 N N5 1 0.34520895 0.84520895 0.53535818 1.0 ",0,0,"# generated using pymatgen data_CN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31096334 _cell_length_b 3.31096334 _cell_length_c 21.52695700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CN2 _chemical_formula_sum 'C2 N4' _cell_volume 235.98879766 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.00000000 0.00000000 0.50000000 1.0 C C1 1 0.50000000 0.50000000 0.50000000 1.0 N N2 1 0.15479105 0.34520895 0.46464182 1.0 N N3 1 0.65479105 0.15479105 0.53535818 1.0 N N4 1 0.84520895 0.65479105 0.46464182 1.0 N N5 1 0.34520895 0.84520895 0.53535818 1.0 " 216,216,2dm-89__PO2.cif,0,0,PO2,0,"['P', 'O']","# generated using pymatgen data_PO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98145859 _cell_length_b 6.15787267 _cell_length_c 25.99583100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PO2 _chemical_formula_sum 'P4 O8' _cell_volume 797.42699555 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.80369549 0.35907689 1.0 P P1 1 0.50000000 0.30369549 0.33037511 1.0 P P2 1 0.00000000 0.17092547 0.28295721 1.0 P P3 1 0.50000000 0.67092547 0.40649579 1.0 O O4 1 0.00000000 0.02461859 0.23901675 1.0 O O5 1 0.50000000 0.52461859 0.45043525 1.0 O O6 1 0.00000000 0.05890752 0.33940987 1.0 O O7 1 0.50000000 0.55890752 0.35004213 1.0 O O8 1 0.75012292 0.83273197 0.40106314 1.0 O O9 1 0.74987708 0.33273197 0.28838886 1.0 O O10 1 0.24987708 0.83273197 0.40106314 1.0 O O11 1 0.25012292 0.33273197 0.28838886 1.0 ",0,0,"# generated using pymatgen data_PO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98145859 _cell_length_b 6.15787267 _cell_length_c 25.99583100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PO2 _chemical_formula_sum 'P4 O8' _cell_volume 797.42699555 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.80369549 0.35907689 1.0 P P1 1 0.50000000 0.30369549 0.33037511 1.0 P P2 1 0.00000000 0.17092547 0.28295721 1.0 P P3 1 0.50000000 0.67092547 0.40649579 1.0 O O4 1 0.00000000 0.02461859 0.23901675 1.0 O O5 1 0.50000000 0.52461859 0.45043525 1.0 O O6 1 0.00000000 0.05890752 0.33940987 1.0 O O7 1 0.50000000 0.55890752 0.35004213 1.0 O O8 1 0.75012292 0.83273197 0.40106314 1.0 O O9 1 0.74987708 0.33273197 0.28838886 1.0 O O10 1 0.24987708 0.83273197 0.40106314 1.0 O O11 1 0.25012292 0.33273197 0.28838886 1.0 " 217,217,2dm-498__CdI2.cif,0,0,CdI2,0,"['Cd', 'I']","# generated using pymatgen data_CdI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35678399 _cell_length_b 4.35678399 _cell_length_c 22.74136900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdI2 _chemical_formula_sum 'Cd1 I2' _cell_volume 431.66681333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.50000000 0.50000000 0.00000000 1.0 I I1 1 0.00000000 0.50000000 0.92088963 1.0 I I2 1 0.50000000 0.00000000 0.07911037 1.0 ",0,0,"# generated using pymatgen data_CdI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35678399 _cell_length_b 4.35678399 _cell_length_c 22.74136900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdI2 _chemical_formula_sum 'Cd1 I2' _cell_volume 431.66681333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.50000000 0.50000000 0.00000000 1.0 I I1 1 0.00000000 0.50000000 0.92088963 1.0 I I2 1 0.50000000 0.00000000 0.07911037 1.0 " 218,218,2dm-728__BeO2.cif,0,0,BeO2,0,"['Be', 'O']","# generated using pymatgen data_BeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51343179 _cell_length_b 2.51343179 _cell_length_c 21.51940100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeO2 _chemical_formula_sum 'Be1 O2' _cell_volume 135.94535901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.50000000 0.50000000 0.00000000 1.0 O O1 1 0.00000000 0.00000000 0.96396999 1.0 O O2 1 0.00000000 0.00000000 0.03603001 1.0 ",0,0,"# generated using pymatgen data_BeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51343179 _cell_length_b 2.51343179 _cell_length_c 21.51940100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeO2 _chemical_formula_sum 'Be1 O2' _cell_volume 135.94535901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.50000000 0.50000000 0.00000000 1.0 O O1 1 0.00000000 0.00000000 0.96396999 1.0 O O2 1 0.00000000 0.00000000 0.03603001 1.0 " 219,219,2dm-5058__TaTl_CuS2_2.cif,0,0,TaTl(CuS2)2,0,"['Ta', 'Tl', 'Cu', 'S']","# generated using pymatgen data_TaTl(CuS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63418581 _cell_length_b 7.59237553 _cell_length_c 28.97644672 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTl(CuS2)2 _chemical_formula_sum 'Ta2 Tl2 Cu4 S8' _cell_volume 1239.52124455 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00011424 0.75000000 0.43117576 1.0 Ta Ta1 1 0.00011424 0.25000000 0.56882424 1.0 Tl Tl2 1 0.28666398 0.75000000 0.32923565 1.0 Tl Tl3 1 0.28666398 0.25000000 0.67076435 1.0 Cu Cu4 1 0.49874872 0.25000000 0.56317377 1.0 Cu Cu5 1 0.01235285 0.50000000 0.50000000 1.0 Cu Cu6 1 0.49874872 0.75000000 0.43682623 1.0 Cu Cu7 1 0.01235285 0.00000000 0.50000000 1.0 S S8 1 0.24489367 0.99496168 0.43265755 1.0 S S9 1 0.24489367 0.00503832 0.56734245 1.0 S S10 1 0.24489367 0.50503832 0.43265755 1.0 S S11 1 0.24489367 0.49496168 0.56734245 1.0 S S12 1 0.75781953 0.75000000 0.36748062 1.0 S S13 1 0.76751534 0.25000000 0.50244269 1.0 S S14 1 0.76751534 0.75000000 0.49755731 1.0 S S15 1 0.75781953 0.25000000 0.63251938 1.0 ",0,0,"# generated using pymatgen data_TaTl(CuS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63418581 _cell_length_b 7.59237553 _cell_length_c 28.97644672 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTl(CuS2)2 _chemical_formula_sum 'Ta2 Tl2 Cu4 S8' _cell_volume 1239.52124455 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00011424 0.75000000 0.43117576 1.0 Ta Ta1 1 0.00011424 0.25000000 0.56882424 1.0 Tl Tl2 1 0.28666398 0.75000000 0.32923565 1.0 Tl Tl3 1 0.28666398 0.25000000 0.67076435 1.0 Cu Cu4 1 0.49874872 0.25000000 0.56317377 1.0 Cu Cu5 1 0.01235285 0.50000000 0.50000000 1.0 Cu Cu6 1 0.49874872 0.75000000 0.43682623 1.0 Cu Cu7 1 0.01235285 0.00000000 0.50000000 1.0 S S8 1 0.24489367 0.99496168 0.43265755 1.0 S S9 1 0.24489367 0.00503832 0.56734245 1.0 S S10 1 0.24489367 0.50503832 0.43265755 1.0 S S11 1 0.24489367 0.49496168 0.56734245 1.0 S S12 1 0.75781953 0.75000000 0.36748062 1.0 S S13 1 0.76751534 0.25000000 0.50244269 1.0 S S14 1 0.76751534 0.75000000 0.49755731 1.0 S S15 1 0.75781953 0.25000000 0.63251938 1.0 " 220,220,2dm-872__NdI3.cif,0,0,NdI3,0,"['Nd', 'I']","# generated using pymatgen data_NdI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30118486 _cell_length_b 10.00986215 _cell_length_c 24.38892900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdI3 _chemical_formula_sum 'Nd2 I6' _cell_volume 1050.04747394 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.50000000 0.59438290 1.0 Nd Nd1 1 0.00000000 0.00000000 0.58480410 1.0 I I2 1 0.00000000 0.31600349 0.52876909 1.0 I I3 1 0.50000000 0.18399651 0.65041891 1.0 I I4 1 0.50000000 0.00000000 0.49101271 1.0 I I5 1 0.00000000 0.50000000 0.68817529 1.0 I I6 1 0.00000000 0.68399651 0.52876909 1.0 I I7 1 0.50000000 0.81600349 0.65041891 1.0 ",0,0,"# generated using pymatgen data_NdI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30118486 _cell_length_b 10.00986215 _cell_length_c 24.38892900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdI3 _chemical_formula_sum 'Nd2 I6' _cell_volume 1050.04747394 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.50000000 0.59438290 1.0 Nd Nd1 1 0.00000000 0.00000000 0.58480410 1.0 I I2 1 0.00000000 0.31600349 0.52876909 1.0 I I3 1 0.50000000 0.18399651 0.65041891 1.0 I I4 1 0.50000000 0.00000000 0.49101271 1.0 I I5 1 0.00000000 0.50000000 0.68817529 1.0 I I6 1 0.00000000 0.68399651 0.52876909 1.0 I I7 1 0.50000000 0.81600349 0.65041891 1.0 " 221,221,2dm-196__AlI.cif,0,0,AlI,0,"['Al', 'I']","# generated using pymatgen data_AlI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66504549 _cell_length_b 6.65491217 _cell_length_c 23.09400100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlI _chemical_formula_sum 'Al4 I4' _cell_volume 1024.34116577 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.75000000 0.49587106 0.07126912 1.0 Al Al1 1 0.25000000 0.50412894 0.92873088 1.0 Al Al2 1 0.75000000 0.99587106 0.92873088 1.0 Al Al3 1 0.25000000 0.00412894 0.07126912 1.0 I I4 1 0.75000000 0.48871516 0.94112258 1.0 I I5 1 0.25000000 0.51128484 0.05887742 1.0 I I6 1 0.75000000 0.98871516 0.05887742 1.0 I I7 1 0.25000000 0.01128484 0.94112258 1.0 ",0,0,"# generated using pymatgen data_AlI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66504549 _cell_length_b 6.65491217 _cell_length_c 23.09400100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlI _chemical_formula_sum 'Al4 I4' _cell_volume 1024.34116577 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.75000000 0.49587106 0.07126912 1.0 Al Al1 1 0.25000000 0.50412894 0.92873088 1.0 Al Al2 1 0.75000000 0.99587106 0.92873088 1.0 Al Al3 1 0.25000000 0.00412894 0.07126912 1.0 I I4 1 0.75000000 0.48871516 0.94112258 1.0 I I5 1 0.25000000 0.51128484 0.05887742 1.0 I I6 1 0.75000000 0.98871516 0.05887742 1.0 I I7 1 0.25000000 0.01128484 0.94112258 1.0 " 222,222,2dm-437__BeBr2.cif,0,0,BeBr2,0,"['Be', 'Br']","# generated using pymatgen data_BeBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54799400 _cell_length_b 3.54799400 _cell_length_c 22.65619100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeBr2 _chemical_formula_sum 'Be1 Br2' _cell_volume 285.20205518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1.0 Br Br1 1 0.00000000 0.50000000 0.94171700 1.0 Br Br2 1 0.50000000 0.00000000 0.05828300 1.0 ",0,0,"# generated using pymatgen data_BeBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54799400 _cell_length_b 3.54799400 _cell_length_c 22.65619100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeBr2 _chemical_formula_sum 'Be1 Br2' _cell_volume 285.20205518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1.0 Br Br1 1 0.00000000 0.50000000 0.94171700 1.0 Br Br2 1 0.50000000 0.00000000 0.05828300 1.0 " 223,223,2dm-958__GaCl.cif,0,0,GaCl,0,"['Ga', 'Cl']","# generated using pymatgen data_GaCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93878031 _cell_length_b 5.94041605 _cell_length_c 23.14001600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCl _chemical_formula_sum 'Ga4 Cl4' _cell_volume 816.35259511 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.75000000 0.71223109 0.34072796 1.0 Ga Ga1 1 0.75000000 0.21236137 0.20498100 1.0 Ga Ga2 1 0.25000000 0.71223109 0.20518004 1.0 Ga Ga3 1 0.25000000 0.21236137 0.34092700 1.0 Cl Cl4 1 0.75000000 0.70567879 0.22515653 1.0 Cl Cl5 1 0.25000000 0.20572675 0.22540687 1.0 Cl Cl6 1 0.75000000 0.20572675 0.32050113 1.0 Cl Cl7 1 0.25000000 0.70567879 0.32075047 1.0 ",0,0,"# generated using pymatgen data_GaCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93878031 _cell_length_b 5.94041605 _cell_length_c 23.14001600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCl _chemical_formula_sum 'Ga4 Cl4' _cell_volume 816.35259511 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.75000000 0.71223109 0.34072796 1.0 Ga Ga1 1 0.75000000 0.21236137 0.20498100 1.0 Ga Ga2 1 0.25000000 0.71223109 0.20518004 1.0 Ga Ga3 1 0.25000000 0.21236137 0.34092700 1.0 Cl Cl4 1 0.75000000 0.70567879 0.22515653 1.0 Cl Cl5 1 0.25000000 0.20572675 0.22540687 1.0 Cl Cl6 1 0.75000000 0.20572675 0.32050113 1.0 Cl Cl7 1 0.25000000 0.70567879 0.32075047 1.0 " 224,224,2dm-2426__TiF4.cif,0,0,TiF4,0,"['Ti', 'F']","# generated using pymatgen data_TiF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91070600 _cell_length_b 3.91070600 _cell_length_c 23.89142300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiF4 _chemical_formula_sum 'Ti1 F4' _cell_volume 365.38637851 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.81977500 1.0 F F1 1 0.00000000 0.00000000 0.74470100 1.0 F F2 1 0.00000000 0.50000000 0.81977500 1.0 F F3 1 0.50000000 0.00000000 0.81977500 1.0 F F4 1 0.00000000 0.00000000 0.89484900 1.0 ",0,0,"# generated using pymatgen data_TiF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91070600 _cell_length_b 3.91070600 _cell_length_c 23.89142300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiF4 _chemical_formula_sum 'Ti1 F4' _cell_volume 365.38637851 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.81977500 1.0 F F1 1 0.00000000 0.00000000 0.74470100 1.0 F F2 1 0.00000000 0.50000000 0.81977500 1.0 F F3 1 0.50000000 0.00000000 0.81977500 1.0 F F4 1 0.00000000 0.00000000 0.89484900 1.0 " 225,225,2dm-6234__PtF2.cif,0,0,PtF2,0,"['Pt', 'F']","# generated using pymatgen data_PtF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88225727 _cell_length_b 5.61137011 _cell_length_c 22.60533600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtF2 _chemical_formula_sum 'Pt2 F4' _cell_volume 492.45232593 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 0.00000000 0.00000000 0.50000000 1.0 Pt Pt1 1 0.50000000 0.50000000 0.50000000 1.0 F F2 1 0.24563367 0.25211423 0.45220784 1.0 F F3 1 0.74563367 0.24788577 0.54779216 1.0 F F4 1 0.75436633 0.74788577 0.54779216 1.0 F F5 1 0.25436633 0.75211423 0.45220784 1.0 ",0,0,"# generated using pymatgen data_PtF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88225727 _cell_length_b 5.61137011 _cell_length_c 22.60533600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtF2 _chemical_formula_sum 'Pt2 F4' _cell_volume 492.45232593 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 0.00000000 0.00000000 0.50000000 1.0 Pt Pt1 1 0.50000000 0.50000000 0.50000000 1.0 F F2 1 0.24563367 0.25211423 0.45220784 1.0 F F3 1 0.74563367 0.24788577 0.54779216 1.0 F F4 1 0.75436633 0.74788577 0.54779216 1.0 F F5 1 0.25436633 0.75211423 0.45220784 1.0 " 226,226,2dm-5461__ReSeCl.cif,0,0,ReSeCl,0,"['Re', 'Se', 'Cl']","# generated using pymatgen data_ReSeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.96123539 _cell_length_b 11.74852693 _cell_length_c 28.56342200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSeCl _chemical_formula_sum 'Re12 Se12 Cl12' _cell_volume 3678.35090295 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.50000000 0.50000000 0.56465383 1.0 Re Re1 1 0.65459580 0.56556821 0.49897782 1.0 Re Re2 1 0.42855821 0.64394435 0.49898861 1.0 Re Re3 1 0.00000000 0.00000000 0.43534617 1.0 Re Re4 1 0.92855821 0.85605565 0.50101139 1.0 Re Re5 1 0.15459580 0.93443179 0.50102218 1.0 Re Re6 1 0.84540420 0.06556821 0.50102218 1.0 Re Re7 1 0.07144179 0.14394435 0.50101139 1.0 Re Re8 1 0.00000000 0.00000000 0.56669703 1.0 Re Re9 1 0.57144179 0.35605565 0.49898861 1.0 Re Re10 1 0.34540420 0.43443179 0.49897782 1.0 Re Re11 1 0.50000000 0.50000000 0.43330297 1.0 Se Se12 1 0.71881134 0.42432803 0.56177993 1.0 Se Se13 1 0.28118866 0.57567197 0.56177993 1.0 Se Se14 1 0.58120305 0.70283626 0.43629321 1.0 Se Se15 1 0.78118866 0.92432803 0.43822007 1.0 Se Se16 1 0.21881134 0.07567197 0.43822007 1.0 Se Se17 1 0.08120305 0.79716374 0.56370679 1.0 Se Se18 1 0.41879695 0.29716474 0.43629321 1.0 Se Se19 1 0.78184524 0.92462583 0.56236906 1.0 Se Se20 1 0.21815476 0.07537517 0.56236906 1.0 Se Se21 1 0.91879695 0.20283626 0.56370679 1.0 Se Se22 1 0.71815476 0.42462583 0.43763094 1.0 Se Se23 1 0.28184524 0.57537417 0.43763094 1.0 Cl Cl24 1 0.00000000 0.00000000 0.35340696 1.0 Cl Cl25 1 0.07910943 0.80346511 0.43682119 1.0 Cl Cl26 1 0.86250919 0.65208574 0.50167240 1.0 Cl Cl27 1 0.50000000 0.50000000 0.64659304 1.0 Cl Cl28 1 0.36250919 0.84791426 0.49832760 1.0 Cl Cl29 1 0.57910943 0.69653489 0.56317881 1.0 Cl Cl30 1 0.92089057 0.19653489 0.43682119 1.0 Cl Cl31 1 0.63749081 0.15208574 0.49832760 1.0 Cl Cl32 1 0.50000000 0.50000000 0.35093797 1.0 Cl Cl33 1 0.13749081 0.34791426 0.50167240 1.0 Cl Cl34 1 0.00000000 0.00000000 0.64906203 1.0 Cl Cl35 1 0.42089057 0.30346511 0.56317881 1.0 ",0,0,"# generated using pymatgen data_ReSeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.96123539 _cell_length_b 11.74852693 _cell_length_c 28.56342200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSeCl _chemical_formula_sum 'Re12 Se12 Cl12' _cell_volume 3678.35090295 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.50000000 0.50000000 0.56465383 1.0 Re Re1 1 0.65459580 0.56556821 0.49897782 1.0 Re Re2 1 0.42855821 0.64394435 0.49898861 1.0 Re Re3 1 0.00000000 0.00000000 0.43534617 1.0 Re Re4 1 0.92855821 0.85605565 0.50101139 1.0 Re Re5 1 0.15459580 0.93443179 0.50102218 1.0 Re Re6 1 0.84540420 0.06556821 0.50102218 1.0 Re Re7 1 0.07144179 0.14394435 0.50101139 1.0 Re Re8 1 0.00000000 0.00000000 0.56669703 1.0 Re Re9 1 0.57144179 0.35605565 0.49898861 1.0 Re Re10 1 0.34540420 0.43443179 0.49897782 1.0 Re Re11 1 0.50000000 0.50000000 0.43330297 1.0 Se Se12 1 0.71881134 0.42432803 0.56177993 1.0 Se Se13 1 0.28118866 0.57567197 0.56177993 1.0 Se Se14 1 0.58120305 0.70283626 0.43629321 1.0 Se Se15 1 0.78118866 0.92432803 0.43822007 1.0 Se Se16 1 0.21881134 0.07567197 0.43822007 1.0 Se Se17 1 0.08120305 0.79716374 0.56370679 1.0 Se Se18 1 0.41879695 0.29716474 0.43629321 1.0 Se Se19 1 0.78184524 0.92462583 0.56236906 1.0 Se Se20 1 0.21815476 0.07537517 0.56236906 1.0 Se Se21 1 0.91879695 0.20283626 0.56370679 1.0 Se Se22 1 0.71815476 0.42462583 0.43763094 1.0 Se Se23 1 0.28184524 0.57537417 0.43763094 1.0 Cl Cl24 1 0.00000000 0.00000000 0.35340696 1.0 Cl Cl25 1 0.07910943 0.80346511 0.43682119 1.0 Cl Cl26 1 0.86250919 0.65208574 0.50167240 1.0 Cl Cl27 1 0.50000000 0.50000000 0.64659304 1.0 Cl Cl28 1 0.36250919 0.84791426 0.49832760 1.0 Cl Cl29 1 0.57910943 0.69653489 0.56317881 1.0 Cl Cl30 1 0.92089057 0.19653489 0.43682119 1.0 Cl Cl31 1 0.63749081 0.15208574 0.49832760 1.0 Cl Cl32 1 0.50000000 0.50000000 0.35093797 1.0 Cl Cl33 1 0.13749081 0.34791426 0.50167240 1.0 Cl Cl34 1 0.00000000 0.00000000 0.64906203 1.0 Cl Cl35 1 0.42089057 0.30346511 0.56317881 1.0 " 227,227,2dm-4730__CaTi2O5.cif,0,0,CaTi2O5,0,"['Ca', 'Ti', 'O']","# generated using pymatgen data_CaTi2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98208587 _cell_length_b 10.10259897 _cell_length_c 21.08489992 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTi2O5 _chemical_formula_sum 'Ca2 Ti4 O10' _cell_volume 848.23322303 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.44862550 1.0 Ca Ca1 1 0.50000000 0.50000000 0.55137450 1.0 Ti Ti2 1 0.50000000 0.81086730 0.54408636 1.0 Ti Ti3 1 0.00000000 0.68913270 0.45591364 1.0 Ti Ti4 1 0.00000000 0.31086730 0.45591364 1.0 Ti Ti5 1 0.50000000 0.18913270 0.54408636 1.0 O O6 1 0.00000000 0.50000000 0.48168778 1.0 O O7 1 0.50000000 0.00000000 0.51831222 1.0 O O8 1 0.00000000 0.81505876 0.52339296 1.0 O O9 1 0.50000000 0.68494124 0.47660704 1.0 O O10 1 0.00000000 0.18494124 0.52339296 1.0 O O11 1 0.50000000 0.31505876 0.47660704 1.0 O O12 1 0.50000000 0.29667470 0.60686292 1.0 O O13 1 0.00000000 0.20332530 0.39313708 1.0 O O14 1 0.00000000 0.79667470 0.39313708 1.0 O O15 1 0.50000000 0.70332530 0.60686292 1.0 ",0,0,"# generated using pymatgen data_CaTi2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98208587 _cell_length_b 10.10259897 _cell_length_c 21.08489992 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTi2O5 _chemical_formula_sum 'Ca2 Ti4 O10' _cell_volume 848.23322303 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.44862550 1.0 Ca Ca1 1 0.50000000 0.50000000 0.55137450 1.0 Ti Ti2 1 0.50000000 0.81086730 0.54408636 1.0 Ti Ti3 1 0.00000000 0.68913270 0.45591364 1.0 Ti Ti4 1 0.00000000 0.31086730 0.45591364 1.0 Ti Ti5 1 0.50000000 0.18913270 0.54408636 1.0 O O6 1 0.00000000 0.50000000 0.48168778 1.0 O O7 1 0.50000000 0.00000000 0.51831222 1.0 O O8 1 0.00000000 0.81505876 0.52339296 1.0 O O9 1 0.50000000 0.68494124 0.47660704 1.0 O O10 1 0.00000000 0.18494124 0.52339296 1.0 O O11 1 0.50000000 0.31505876 0.47660704 1.0 O O12 1 0.50000000 0.29667470 0.60686292 1.0 O O13 1 0.00000000 0.20332530 0.39313708 1.0 O O14 1 0.00000000 0.79667470 0.39313708 1.0 O O15 1 0.50000000 0.70332530 0.60686292 1.0 " 228,228,2dm-5116__SnSe.cif,0,0,SnSe,0,"['Sn', 'Se']","# generated using pymatgen data_SnSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22476818 _cell_length_b 4.50601574 _cell_length_c 22.78733416 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnSe _chemical_formula_sum 'Sn2 Se2' _cell_volume 433.79956173 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.40362062 0.43470334 1.0 Sn Sn1 1 0.50000000 0.90362062 0.56529666 1.0 Se Se2 1 0.50000000 0.98227538 0.44620343 1.0 Se Se3 1 0.00000000 0.48227538 0.55379657 1.0 ",0,0,"# generated using pymatgen data_SnSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22476818 _cell_length_b 4.50601574 _cell_length_c 22.78733416 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnSe _chemical_formula_sum 'Sn2 Se2' _cell_volume 433.79956173 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.40362062 0.43470334 1.0 Sn Sn1 1 0.50000000 0.90362062 0.56529666 1.0 Se Se2 1 0.50000000 0.98227538 0.44620343 1.0 Se Se3 1 0.00000000 0.48227538 0.55379657 1.0 " 229,229,2dm-5326__ZrS3.cif,0,0,ZrS3,0,"['Zr', 'S']","# generated using pymatgen data_ZrS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65475265 _cell_length_b 5.18833979 _cell_length_c 25.95012000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrS3 _chemical_formula_sum 'Zr2 S6' _cell_volume 492.06873403 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.75000000 0.68937742 0.44649397 1.0 Zr Zr1 1 0.25000000 0.18920858 0.55350603 1.0 S S2 1 0.75000000 0.39111837 0.61443532 1.0 S S3 1 0.25000000 0.48746763 0.38556468 1.0 S S4 1 0.25000000 0.68934181 0.51899650 1.0 S S5 1 0.75000000 0.18924419 0.48100350 1.0 S S6 1 0.25000000 0.88989112 0.38527367 1.0 S S7 1 0.75000000 0.98869488 0.61472633 1.0 ",0,0,"# generated using pymatgen data_ZrS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65475265 _cell_length_b 5.18833979 _cell_length_c 25.95012000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrS3 _chemical_formula_sum 'Zr2 S6' _cell_volume 492.06873403 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.75000000 0.68937742 0.44649397 1.0 Zr Zr1 1 0.25000000 0.18920858 0.55350603 1.0 S S2 1 0.75000000 0.39111837 0.61443532 1.0 S S3 1 0.25000000 0.48746763 0.38556468 1.0 S S4 1 0.25000000 0.68934181 0.51899650 1.0 S S5 1 0.75000000 0.18924419 0.48100350 1.0 S S6 1 0.25000000 0.88989112 0.38527367 1.0 S S7 1 0.75000000 0.98869488 0.61472633 1.0 " 230,230,2dm-5043__ZnGaNO.cif,0,0,ZnGaNO,0,"['Zn', 'Ga', 'N', 'O']","# generated using pymatgen data_ZnGaNO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28387848 _cell_length_b 5.30680003 _cell_length_c 23.61696400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnGaNO _chemical_formula_sum 'Zn2 Ga2 N2 O2' _cell_volume 411.57014912 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.50000000 0.49088668 0.43293546 1.0 Zn Zn1 1 0.50000000 0.99088668 0.56706454 1.0 Ga Ga2 1 0.00000000 0.99743759 0.46068866 1.0 Ga Ga3 1 0.00000000 0.49743759 0.53931134 1.0 N N4 1 0.00000000 0.63678787 0.46094113 1.0 N N5 1 0.00000000 0.13678787 0.53905887 1.0 O O6 1 0.50000000 0.12089185 0.42708639 1.0 O O7 1 0.50000000 0.62089185 0.57291361 1.0 ",0,0,"# generated using pymatgen data_ZnGaNO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28387848 _cell_length_b 5.30680003 _cell_length_c 23.61696400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnGaNO _chemical_formula_sum 'Zn2 Ga2 N2 O2' _cell_volume 411.57014912 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.50000000 0.49088668 0.43293546 1.0 Zn Zn1 1 0.50000000 0.99088668 0.56706454 1.0 Ga Ga2 1 0.00000000 0.99743759 0.46068866 1.0 Ga Ga3 1 0.00000000 0.49743759 0.53931134 1.0 N N4 1 0.00000000 0.63678787 0.46094113 1.0 N N5 1 0.00000000 0.13678787 0.53905887 1.0 O O6 1 0.50000000 0.12089185 0.42708639 1.0 O O7 1 0.50000000 0.62089185 0.57291361 1.0 " 231,231,2dm-3412__KH2N.cif,0,0,KH2N,0,"['K', 'H', 'N']","# generated using pymatgen data_KH2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71016423 _cell_length_b 4.49999603 _cell_length_c 24.61125800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KH2N _chemical_formula_sum 'K2 H4 N2' _cell_volume 410.90277838 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.75000000 0.50884727 0.54686939 1.0 K K1 1 0.25000000 0.00831473 0.45313061 1.0 H H2 1 0.46243817 0.01029811 0.59346427 1.0 H H3 1 0.96243817 0.50686389 0.40653573 1.0 H H4 1 0.03756183 0.01029811 0.59346427 1.0 H H5 1 0.53756183 0.50686389 0.40653573 1.0 N N6 1 0.25000000 0.01534962 0.56647188 1.0 N N7 1 0.75000000 0.50181238 0.43352812 1.0 ",0,0,"# generated using pymatgen data_KH2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71016423 _cell_length_b 4.49999603 _cell_length_c 24.61125800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KH2N _chemical_formula_sum 'K2 H4 N2' _cell_volume 410.90277838 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.75000000 0.50884727 0.54686939 1.0 K K1 1 0.25000000 0.00831473 0.45313061 1.0 H H2 1 0.46243817 0.01029811 0.59346427 1.0 H H3 1 0.96243817 0.50686389 0.40653573 1.0 H H4 1 0.03756183 0.01029811 0.59346427 1.0 H H5 1 0.53756183 0.50686389 0.40653573 1.0 N N6 1 0.25000000 0.01534962 0.56647188 1.0 N N7 1 0.75000000 0.50181238 0.43352812 1.0 " 232,232,2dm-3034__HfTaNO3.cif,0,0,HfTaNO3,0,"['Hf', 'Ta', 'N', 'O']","# generated using pymatgen data_HfTaNO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23076605 _cell_length_b 3.87456007 _cell_length_c 24.57292000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaNO3 _chemical_formula_sum 'Hf1 Ta1 N1 O3' _cell_volume 307.59882752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.50000000 0.00000000 0.54832861 1.0 Ta Ta1 1 0.00000000 0.50000000 0.45314326 1.0 N N2 1 0.00000000 0.00000000 0.47752965 1.0 O O3 1 0.50000000 0.50000000 0.40940179 1.0 O O4 1 0.00000000 0.00000000 0.59335691 1.0 O O5 1 0.50000000 0.50000000 0.51823979 1.0 ",0,0,"# generated using pymatgen data_HfTaNO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23076605 _cell_length_b 3.87456007 _cell_length_c 24.57292000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaNO3 _chemical_formula_sum 'Hf1 Ta1 N1 O3' _cell_volume 307.59882752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.50000000 0.00000000 0.54832861 1.0 Ta Ta1 1 0.00000000 0.50000000 0.45314326 1.0 N N2 1 0.00000000 0.00000000 0.47752965 1.0 O O3 1 0.50000000 0.50000000 0.40940179 1.0 O O4 1 0.00000000 0.00000000 0.59335691 1.0 O O5 1 0.50000000 0.50000000 0.51823979 1.0 " 233,233,2dm-3476__AgClO2.cif,0,0,AgClO2,0,"['Ag', 'Cl', 'O']","# generated using pymatgen data_AgClO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98568103 _cell_length_b 6.09623711 _cell_length_c 24.98649300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgClO2 _chemical_formula_sum 'Ag4 Cl4 O8' _cell_volume 911.76039840 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.25000000 0.47230627 1.0 Ag Ag1 1 0.50000000 0.25000000 0.52769373 1.0 Ag Ag2 1 0.00000000 0.75000000 0.52769373 1.0 Ag Ag3 1 0.50000000 0.75000000 0.47230627 1.0 Cl Cl4 1 0.50000000 0.75000000 0.60105152 1.0 Cl Cl5 1 0.50000000 0.25000000 0.39894848 1.0 Cl Cl6 1 0.00000000 0.75000000 0.39894848 1.0 Cl Cl7 1 0.00000000 0.25000000 0.60105152 1.0 O O8 1 0.15110231 0.39922879 0.56284454 1.0 O O9 1 0.65110231 0.10077121 0.43715546 1.0 O O10 1 0.34889769 0.39922879 0.43715546 1.0 O O11 1 0.84889769 0.10077121 0.56284454 1.0 O O12 1 0.84889769 0.60077121 0.43715546 1.0 O O13 1 0.15110231 0.89922879 0.43715546 1.0 O O14 1 0.65110231 0.60077121 0.56284454 1.0 O O15 1 0.34889769 0.89922879 0.56284454 1.0 ",0,0,"# generated using pymatgen data_AgClO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98568103 _cell_length_b 6.09623711 _cell_length_c 24.98649300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgClO2 _chemical_formula_sum 'Ag4 Cl4 O8' _cell_volume 911.76039840 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.25000000 0.47230627 1.0 Ag Ag1 1 0.50000000 0.25000000 0.52769373 1.0 Ag Ag2 1 0.00000000 0.75000000 0.52769373 1.0 Ag Ag3 1 0.50000000 0.75000000 0.47230627 1.0 Cl Cl4 1 0.50000000 0.75000000 0.60105152 1.0 Cl Cl5 1 0.50000000 0.25000000 0.39894848 1.0 Cl Cl6 1 0.00000000 0.75000000 0.39894848 1.0 Cl Cl7 1 0.00000000 0.25000000 0.60105152 1.0 O O8 1 0.15110231 0.39922879 0.56284454 1.0 O O9 1 0.65110231 0.10077121 0.43715546 1.0 O O10 1 0.34889769 0.39922879 0.43715546 1.0 O O11 1 0.84889769 0.10077121 0.56284454 1.0 O O12 1 0.84889769 0.60077121 0.43715546 1.0 O O13 1 0.15110231 0.89922879 0.43715546 1.0 O O14 1 0.65110231 0.60077121 0.56284454 1.0 O O15 1 0.34889769 0.89922879 0.56284454 1.0 " 234,234,2dm-875__SmF3.cif,0,0,SmF3,0,"['Sm', 'F']","# generated using pymatgen data_SmF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53793800 _cell_length_b 7.09018100 _cell_length_c 24.34835500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmF3 _chemical_formula_sum 'Sm2 F6' _cell_volume 610.76925196 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.50000000 0.59367800 1.0 Sm Sm1 1 0.50000000 0.00000000 0.58208700 1.0 F F2 1 0.50000000 0.31765000 0.55178200 1.0 F F3 1 0.00000000 0.18235000 0.62398300 1.0 F F4 1 0.00000000 0.00000000 0.52456500 1.0 F F5 1 0.50000000 0.50000000 0.65120000 1.0 F F6 1 0.50000000 0.68235000 0.55178200 1.0 F F7 1 0.00000000 0.81765000 0.62398300 1.0 ",0,0,"# generated using pymatgen data_SmF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53793800 _cell_length_b 7.09018100 _cell_length_c 24.34835500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmF3 _chemical_formula_sum 'Sm2 F6' _cell_volume 610.76925196 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.50000000 0.59367800 1.0 Sm Sm1 1 0.50000000 0.00000000 0.58208700 1.0 F F2 1 0.50000000 0.31765000 0.55178200 1.0 F F3 1 0.00000000 0.18235000 0.62398300 1.0 F F4 1 0.00000000 0.00000000 0.52456500 1.0 F F5 1 0.50000000 0.50000000 0.65120000 1.0 F F6 1 0.50000000 0.68235000 0.55178200 1.0 F F7 1 0.00000000 0.81765000 0.62398300 1.0 " 235,235,2dm-2441__SrCl2.cif,0,0,SrCl2,0,"['Sr', 'Cl']","# generated using pymatgen data_SrCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16588600 _cell_length_b 7.67727500 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCl2 _chemical_formula_sum 'Sr2 Cl4' _cell_volume 753.14972762 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.00000000 0.00000000 1.0 Sr Sr1 1 0.50000000 0.50000000 0.00000000 1.0 Cl Cl2 1 0.50000000 0.75000000 0.91438200 1.0 Cl Cl3 1 0.00000000 0.75000000 0.04454200 1.0 Cl Cl4 1 0.50000000 0.25000000 0.08561800 1.0 Cl Cl5 1 0.00000000 0.25000000 0.95545800 1.0 ",0,0,"# generated using pymatgen data_SrCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16588600 _cell_length_b 7.67727500 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCl2 _chemical_formula_sum 'Sr2 Cl4' _cell_volume 753.14972762 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.00000000 0.00000000 1.0 Sr Sr1 1 0.50000000 0.50000000 0.00000000 1.0 Cl Cl2 1 0.50000000 0.75000000 0.91438200 1.0 Cl Cl3 1 0.00000000 0.75000000 0.04454200 1.0 Cl Cl4 1 0.50000000 0.25000000 0.08561800 1.0 Cl Cl5 1 0.00000000 0.25000000 0.95545800 1.0 " 236,236,round_00_bootstrap__inv_260417_orth_s90_r04_p07_s0067.cif,0,0,SrThI6,0,"['Sr', 'Th', 'I']","# generated using pymatgen data_SrThI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36168549 _cell_length_b 10.01884515 _cell_length_c 24.60274124 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.99780736 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrThI6 _chemical_formula_sum 'Sr1 Th1 I6' _cell_volume 1075.11645613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.18418496 0.53816387 0.12223752 1.0 Th Th1 1 0.68143747 0.03819154 0.10814226 1.0 I I2 1 0.18060209 0.86239939 0.17429480 1.0 I I3 1 0.68431764 0.33778574 0.05370428 1.0 I I4 1 0.18103414 0.03749165 0.01573641 1.0 I I5 1 0.18353754 0.21558612 0.17352742 1.0 I I6 1 0.68127654 0.73759947 0.05426081 1.0 I I7 1 0.68573596 0.53962723 0.21703114 1.0 ",0,0,"# generated using pymatgen data_SrThI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36168549 _cell_length_b 10.01884515 _cell_length_c 24.60274124 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.99780736 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrThI6 _chemical_formula_sum 'Sr1 Th1 I6' _cell_volume 1075.11645613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.18418496 0.53816387 0.12223752 1.0 Th Th1 1 0.68143747 0.03819154 0.10814226 1.0 I I2 1 0.18060209 0.86239939 0.17429480 1.0 I I3 1 0.68431764 0.33778574 0.05370428 1.0 I I4 1 0.18103414 0.03749165 0.01573641 1.0 I I5 1 0.18353754 0.21558612 0.17352742 1.0 I I6 1 0.68127654 0.73759947 0.05426081 1.0 I I7 1 0.68573596 0.53962723 0.21703114 1.0 " 237,237,2dm-2504__Bi2O3.cif,0,0,Bi2O3,0,"['Bi', 'O']","# generated using pymatgen data_Bi2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62433129 _cell_length_b 12.76022787 _cell_length_c 21.15787400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2O3 _chemical_formula_sum 'Bi4 O6' _cell_volume 978.49440103 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.49979462 0.16412129 0.42421329 1.0 Bi Bi1 1 0.00020538 0.66412129 0.30995171 1.0 Bi Bi2 1 0.50020538 0.83587871 0.42421329 1.0 Bi Bi3 1 0.99979462 0.33587871 0.30995171 1.0 O O4 1 0.00026435 0.83038479 0.36593160 1.0 O O5 1 0.50026435 0.66961521 0.36823440 1.0 O O6 1 0.00000000 0.50000000 0.30560265 1.0 O O7 1 0.49973565 0.33038479 0.36823440 1.0 O O8 1 0.50000000 0.00000000 0.42856335 1.0 O O9 1 0.99973565 0.16961521 0.36593160 1.0 ",0,0,"# generated using pymatgen data_Bi2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62433129 _cell_length_b 12.76022787 _cell_length_c 21.15787400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2O3 _chemical_formula_sum 'Bi4 O6' _cell_volume 978.49440103 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.49979462 0.16412129 0.42421329 1.0 Bi Bi1 1 0.00020538 0.66412129 0.30995171 1.0 Bi Bi2 1 0.50020538 0.83587871 0.42421329 1.0 Bi Bi3 1 0.99979462 0.33587871 0.30995171 1.0 O O4 1 0.00026435 0.83038479 0.36593160 1.0 O O5 1 0.50026435 0.66961521 0.36823440 1.0 O O6 1 0.00000000 0.50000000 0.30560265 1.0 O O7 1 0.49973565 0.33038479 0.36823440 1.0 O O8 1 0.50000000 0.00000000 0.42856335 1.0 O O9 1 0.99973565 0.16961521 0.36593160 1.0 " 238,238,2dm-6317__RbF.cif,0,0,RbF,0,"['Rb', 'F']","# generated using pymatgen data_RbF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86692891 _cell_length_b 3.86692891 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbF _chemical_formula_sum 'Rb1 F1' _cell_volume 299.06278390 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0 F F1 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_RbF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86692891 _cell_length_b 3.86692891 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbF _chemical_formula_sum 'Rb1 F1' _cell_volume 299.06278390 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0 F F1 1 0.00000000 0.00000000 0.50000000 1.0 " 239,239,2dm-1184__AsBr3.cif,0,0,AsBr3,0,"['As', 'Br']","# generated using pymatgen data_AsBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35709900 _cell_length_b 7.81274300 _cell_length_c 23.12308300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsBr3 _chemical_formula_sum 'As2 Br6' _cell_volume 1148.43984353 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.98867700 0.00000000 0.98608300 1.0 As As1 1 0.48867700 0.50000000 0.01391700 1.0 Br Br2 1 0.82117900 0.00000000 0.07778600 1.0 Br Br3 1 0.30057200 0.73044000 0.05999900 1.0 Br Br4 1 0.30057200 0.26956000 0.05999900 1.0 Br Br5 1 0.32117900 0.50000000 0.92221500 1.0 Br Br6 1 0.80057200 0.76956000 0.94000100 1.0 Br Br7 1 0.80057200 0.23044000 0.94000100 1.0 ",0,0,"# generated using pymatgen data_AsBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35709900 _cell_length_b 7.81274300 _cell_length_c 23.12308300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsBr3 _chemical_formula_sum 'As2 Br6' _cell_volume 1148.43984353 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.98867700 0.00000000 0.98608300 1.0 As As1 1 0.48867700 0.50000000 0.01391700 1.0 Br Br2 1 0.82117900 0.00000000 0.07778600 1.0 Br Br3 1 0.30057200 0.73044000 0.05999900 1.0 Br Br4 1 0.30057200 0.26956000 0.05999900 1.0 Br Br5 1 0.32117900 0.50000000 0.92221500 1.0 Br Br6 1 0.80057200 0.76956000 0.94000100 1.0 Br Br7 1 0.80057200 0.23044000 0.94000100 1.0 " 240,240,2dm-354__YBr3.cif,0,0,YBr3,0,"['Y', 'Br']","# generated using pymatgen data_YBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92178637 _cell_length_b 9.09482866 _cell_length_c 24.85506000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBr3 _chemical_formula_sum 'Y2 Br6' _cell_volume 886.52966060 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000000 0.50000000 0.63370519 1.0 Y Y1 1 0.00000000 0.00000000 0.62332381 1.0 Br Br2 1 0.00000000 0.31833616 0.57545894 1.0 Br Br3 1 0.50000000 0.18166384 0.68157106 1.0 Br Br4 1 0.50000000 0.00000000 0.54198081 1.0 Br Br5 1 0.00000000 0.50000000 0.71504819 1.0 Br Br6 1 0.00000000 0.68166384 0.57545894 1.0 Br Br7 1 0.50000000 0.81833616 0.68157106 1.0 ",0,0,"# generated using pymatgen data_YBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92178637 _cell_length_b 9.09482866 _cell_length_c 24.85506000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBr3 _chemical_formula_sum 'Y2 Br6' _cell_volume 886.52966060 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000000 0.50000000 0.63370519 1.0 Y Y1 1 0.00000000 0.00000000 0.62332381 1.0 Br Br2 1 0.00000000 0.31833616 0.57545894 1.0 Br Br3 1 0.50000000 0.18166384 0.68157106 1.0 Br Br4 1 0.50000000 0.00000000 0.54198081 1.0 Br Br5 1 0.00000000 0.50000000 0.71504819 1.0 Br Br6 1 0.00000000 0.68166384 0.57545894 1.0 Br Br7 1 0.50000000 0.81833616 0.68157106 1.0 " 241,241,loop_06__loop06_rank07__eval_gen_loop_06_part064__sample_0956.cif,0,0,LuTe2,0,"['Lu', 'Te']","# generated using pymatgen data_LuTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89089914 _cell_length_b 5.96928989 _cell_length_c 25.75509453 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTe2 _chemical_formula_sum 'Lu2 Te4' _cell_volume 598.18537623 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.85919255 0.63564361 0.31847226 1.0 Lu Lu1 1 0.35919255 0.13477561 0.22956382 1.0 Te Te2 1 0.35919255 0.63475650 0.22896701 1.0 Te Te3 1 0.85919255 0.13562448 0.31905834 1.0 Te Te4 1 0.85919255 0.13532336 0.14549145 1.0 Te Te5 1 0.35919255 0.63306581 0.40254669 1.0 ",0,0,"# generated using pymatgen data_LuTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89089914 _cell_length_b 5.96928989 _cell_length_c 25.75509453 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTe2 _chemical_formula_sum 'Lu2 Te4' _cell_volume 598.18537623 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.85919255 0.63564361 0.31847226 1.0 Lu Lu1 1 0.35919255 0.13477561 0.22956382 1.0 Te Te2 1 0.35919255 0.63475650 0.22896701 1.0 Te Te3 1 0.85919255 0.13562448 0.31905834 1.0 Te Te4 1 0.85919255 0.13532336 0.14549145 1.0 Te Te5 1 0.35919255 0.63306581 0.40254669 1.0 " 242,242,2dm-1687__GaF.cif,0,0,GaF,0,"['Ga', 'F']","# generated using pymatgen data_GaF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76815680 _cell_length_b 5.27237668 _cell_length_c 23.09400100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaF _chemical_formula_sum 'Ga4 F4' _cell_volume 580.57207043 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.75000000 0.50208847 0.06195218 1.0 Ga Ga1 1 0.25000000 0.49791153 0.93804782 1.0 Ga Ga2 1 0.75000000 0.00208847 0.93804782 1.0 Ga Ga3 1 0.25000000 0.99791153 0.06195218 1.0 F F4 1 0.75000000 0.39900617 0.97268828 1.0 F F5 1 0.25000000 0.60099383 0.02731172 1.0 F F6 1 0.75000000 0.89900617 0.02731172 1.0 F F7 1 0.25000000 0.10099383 0.97268828 1.0 ",0,0,"# generated using pymatgen data_GaF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76815680 _cell_length_b 5.27237668 _cell_length_c 23.09400100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaF _chemical_formula_sum 'Ga4 F4' _cell_volume 580.57207043 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.75000000 0.50208847 0.06195218 1.0 Ga Ga1 1 0.25000000 0.49791153 0.93804782 1.0 Ga Ga2 1 0.75000000 0.00208847 0.93804782 1.0 Ga Ga3 1 0.25000000 0.99791153 0.06195218 1.0 F F4 1 0.75000000 0.39900617 0.97268828 1.0 F F5 1 0.25000000 0.60099383 0.02731172 1.0 F F6 1 0.75000000 0.89900617 0.02731172 1.0 F F7 1 0.25000000 0.10099383 0.97268828 1.0 " 243,243,2dm-1636__InF3.cif,0,0,InF3,0,"['In', 'F']","# generated using pymatgen data_InF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64241800 _cell_length_b 5.57534600 _cell_length_c 22.61305000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InF3 _chemical_formula_sum 'In2 F6' _cell_volume 585.29553204 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.67835300 0.62495900 0.00000000 1.0 In In1 1 0.32164700 0.12495900 0.00000000 1.0 F F2 1 0.56310700 0.34410600 0.94122100 1.0 F F3 1 0.43689300 0.84410600 0.05877900 1.0 F F4 1 0.91469300 0.95993300 0.00000000 1.0 F F5 1 0.08530700 0.45993300 0.00000000 1.0 F F6 1 0.56310700 0.34410600 0.05877900 1.0 F F7 1 0.43689300 0.84410600 0.94122100 1.0 ",0,0,"# generated using pymatgen data_InF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64241800 _cell_length_b 5.57534600 _cell_length_c 22.61305000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InF3 _chemical_formula_sum 'In2 F6' _cell_volume 585.29553204 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.67835300 0.62495900 0.00000000 1.0 In In1 1 0.32164700 0.12495900 0.00000000 1.0 F F2 1 0.56310700 0.34410600 0.94122100 1.0 F F3 1 0.43689300 0.84410600 0.05877900 1.0 F F4 1 0.91469300 0.95993300 0.00000000 1.0 F F5 1 0.08530700 0.45993300 0.00000000 1.0 F F6 1 0.56310700 0.34410600 0.05877900 1.0 F F7 1 0.43689300 0.84410600 0.94122100 1.0 " 244,244,2dm-2629__MgI2.cif,0,0,MgI2,0,"['Mg', 'I']","# generated using pymatgen data_MgI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17316131 _cell_length_b 7.06072809 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgI2 _chemical_formula_sum 'Mg2 I4' _cell_volume 693.87542152 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50000000 0.00000000 0.00000000 1.0 Mg Mg1 1 0.50000000 0.50000000 0.00000000 1.0 I I2 1 0.50000000 0.75000000 0.90909349 1.0 I I3 1 0.00000000 0.75000000 0.05816307 1.0 I I4 1 0.50000000 0.25000000 0.09090651 1.0 I I5 1 0.00000000 0.25000000 0.94183693 1.0 ",0,0,"# generated using pymatgen data_MgI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17316131 _cell_length_b 7.06072809 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgI2 _chemical_formula_sum 'Mg2 I4' _cell_volume 693.87542152 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50000000 0.00000000 0.00000000 1.0 Mg Mg1 1 0.50000000 0.50000000 0.00000000 1.0 I I2 1 0.50000000 0.75000000 0.90909349 1.0 I I3 1 0.00000000 0.75000000 0.05816307 1.0 I I4 1 0.50000000 0.25000000 0.09090651 1.0 I I5 1 0.00000000 0.25000000 0.94183693 1.0 " 245,245,loop_08__loop08_rank23__eval_gen_loop_08_part121__sample_0179.cif,0,0,ZrGeS3,0,"['Zr', 'Ge', 'S']","# generated using pymatgen data_ZrGeS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63407764 _cell_length_b 7.07127016 _cell_length_c 26.90229416 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.96026269 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGeS3 _chemical_formula_sum 'Zr2 Ge2 S6' _cell_volume 691.32274246 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.69805903 0.30834487 0.73448127 1.0 Zr Zr1 1 0.19724463 0.80849536 0.75284794 1.0 Ge Ge2 1 0.19804957 0.30867426 0.82146662 1.0 Ge Ge3 1 0.69804054 0.80842929 0.66589042 1.0 S S4 1 0.69742925 0.01941353 0.79594214 1.0 S S5 1 0.19831118 0.09743821 0.69141843 1.0 S S6 1 0.69809199 0.59746499 0.79582985 1.0 S S7 1 0.19933645 0.30948080 0.89681519 1.0 S S8 1 0.19851870 0.51961820 0.69140833 1.0 S S9 1 0.69794370 0.80818542 0.59055769 1.0 ",0,0,"# generated using pymatgen data_ZrGeS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63407764 _cell_length_b 7.07127016 _cell_length_c 26.90229416 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.96026269 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGeS3 _chemical_formula_sum 'Zr2 Ge2 S6' _cell_volume 691.32274246 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.69805903 0.30834487 0.73448127 1.0 Zr Zr1 1 0.19724463 0.80849536 0.75284794 1.0 Ge Ge2 1 0.19804957 0.30867426 0.82146662 1.0 Ge Ge3 1 0.69804054 0.80842929 0.66589042 1.0 S S4 1 0.69742925 0.01941353 0.79594214 1.0 S S5 1 0.19831118 0.09743821 0.69141843 1.0 S S6 1 0.69809199 0.59746499 0.79582985 1.0 S S7 1 0.19933645 0.30948080 0.89681519 1.0 S S8 1 0.19851870 0.51961820 0.69140833 1.0 S S9 1 0.69794370 0.80818542 0.59055769 1.0 " 246,246,2dm-3215__NaI.cif,0,0,NaI,0,"['Na', 'I']","# generated using pymatgen data_NaI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39772250 _cell_length_b 4.39772250 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaI _chemical_formula_sum 'Na1 I1' _cell_volume 386.79926374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.50000000 0.50000000 1.0 I I1 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_NaI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39772250 _cell_length_b 4.39772250 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaI _chemical_formula_sum 'Na1 I1' _cell_volume 386.79926374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.50000000 0.50000000 1.0 I I1 1 0.00000000 0.00000000 0.50000000 1.0 " 247,247,2dm-5221__TaF5.cif,0,0,TaF5,0,"['Ta', 'F']","# generated using pymatgen data_TaF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71797440 _cell_length_b 4.39432856 _cell_length_c 23.74580600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaF5 _chemical_formula_sum 'Ta1 F5' _cell_volume 387.95900434 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000000 0.00000000 0.50000000 1.0 F F1 1 0.50000000 0.23318898 0.50000000 1.0 F F2 1 0.50000000 0.76681102 0.50000000 1.0 F F3 1 0.00000000 0.00000000 0.57898632 1.0 F F4 1 0.00000000 0.00000000 0.42101368 1.0 F F5 1 0.00000000 0.50000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_TaF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71797440 _cell_length_b 4.39432856 _cell_length_c 23.74580600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaF5 _chemical_formula_sum 'Ta1 F5' _cell_volume 387.95900434 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000000 0.00000000 0.50000000 1.0 F F1 1 0.50000000 0.23318898 0.50000000 1.0 F F2 1 0.50000000 0.76681102 0.50000000 1.0 F F3 1 0.00000000 0.00000000 0.57898632 1.0 F F4 1 0.00000000 0.00000000 0.42101368 1.0 F F5 1 0.00000000 0.50000000 0.50000000 1.0 " 248,248,2dm-1539__BiF3.cif,0,0,BiF3,0,"['Bi', 'F']","# generated using pymatgen data_BiF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79240885 _cell_length_b 6.07645156 _cell_length_c 23.12308300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiF3 _chemical_formula_sum 'Bi2 F6' _cell_volume 673.36360573 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.08944056 0.00000000 0.98400982 1.0 Bi Bi1 1 0.58944056 0.50000000 0.01599018 1.0 F F2 1 0.79555254 0.00000000 0.05016733 1.0 F F3 1 0.26300395 0.74466066 0.04527332 1.0 F F4 1 0.26300395 0.25533934 0.04527332 1.0 F F5 1 0.29555254 0.50000000 0.94983367 1.0 F F6 1 0.76300395 0.75533934 0.95472668 1.0 F F7 1 0.76300395 0.24466066 0.95472668 1.0 ",0,0,"# generated using pymatgen data_BiF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79240885 _cell_length_b 6.07645156 _cell_length_c 23.12308300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiF3 _chemical_formula_sum 'Bi2 F6' _cell_volume 673.36360573 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.08944056 0.00000000 0.98400982 1.0 Bi Bi1 1 0.58944056 0.50000000 0.01599018 1.0 F F2 1 0.79555254 0.00000000 0.05016733 1.0 F F3 1 0.26300395 0.74466066 0.04527332 1.0 F F4 1 0.26300395 0.25533934 0.04527332 1.0 F F5 1 0.29555254 0.50000000 0.94983367 1.0 F F6 1 0.76300395 0.75533934 0.95472668 1.0 F F7 1 0.76300395 0.24466066 0.95472668 1.0 " 249,249,loop_08__loop08_rank20__eval_gen_loop_08_part002__sample_0318.cif,0,0,DySeCl,0,"['Dy', 'Se', 'Cl']","# generated using pymatgen data_DySeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00812052 _cell_length_b 5.61511997 _cell_length_c 25.69486809 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DySeCl _chemical_formula_sum 'Dy2 Se2 Cl2' _cell_volume 578.29069449 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.84382802 0.76466572 0.85557979 1.0 Dy Dy1 1 0.34382802 0.26473470 0.94644534 1.0 Se Se2 1 0.84382802 0.26450567 0.86638638 1.0 Se Se3 1 0.34382802 0.76467559 0.93548204 1.0 Cl Cl4 1 0.34382802 0.76566881 0.78784568 1.0 Cl Cl5 1 0.84382802 0.26627920 0.01417262 1.0 ",0,0,"# generated using pymatgen data_DySeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00812052 _cell_length_b 5.61511997 _cell_length_c 25.69486809 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DySeCl _chemical_formula_sum 'Dy2 Se2 Cl2' _cell_volume 578.29069449 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.84382802 0.76466572 0.85557979 1.0 Dy Dy1 1 0.34382802 0.26473470 0.94644534 1.0 Se Se2 1 0.84382802 0.26450567 0.86638638 1.0 Se Se3 1 0.34382802 0.76467559 0.93548204 1.0 Cl Cl4 1 0.34382802 0.76566881 0.78784568 1.0 Cl Cl5 1 0.84382802 0.26627920 0.01417262 1.0 " 250,250,2dm-793__InCl3.cif,0,0,InCl3,0,"['In', 'Cl']","# generated using pymatgen data_InCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10613459 _cell_length_b 7.38973421 _cell_length_c 22.61305000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCl3 _chemical_formula_sum 'In2 Cl6' _cell_volume 853.25770597 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.51022266 0.56843531 0.00000000 1.0 In In1 1 0.48977734 0.06843531 0.00000000 1.0 Cl Cl2 1 0.50002710 0.31884952 0.92231246 1.0 Cl Cl3 1 0.49997290 0.81884952 0.07768754 1.0 Cl Cl4 1 0.99516133 0.06696966 0.00000000 1.0 Cl Cl5 1 0.00483867 0.56696966 0.00000000 1.0 Cl Cl6 1 0.50002710 0.31884952 0.07768754 1.0 Cl Cl7 1 0.49997290 0.81884952 0.92231246 1.0 ",0,0,"# generated using pymatgen data_InCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10613459 _cell_length_b 7.38973421 _cell_length_c 22.61305000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCl3 _chemical_formula_sum 'In2 Cl6' _cell_volume 853.25770597 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.51022266 0.56843531 0.00000000 1.0 In In1 1 0.48977734 0.06843531 0.00000000 1.0 Cl Cl2 1 0.50002710 0.31884952 0.92231246 1.0 Cl Cl3 1 0.49997290 0.81884952 0.07768754 1.0 Cl Cl4 1 0.99516133 0.06696966 0.00000000 1.0 Cl Cl5 1 0.00483867 0.56696966 0.00000000 1.0 Cl Cl6 1 0.50002710 0.31884952 0.07768754 1.0 Cl Cl7 1 0.49997290 0.81884952 0.92231246 1.0 " 251,251,2dm-3986__TiBi2O5.cif,0,0,TiBi2O5,0,"['Ti', 'Bi', 'O']","# generated using pymatgen data_TiBi2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00352893 _cell_length_b 10.26390312 _cell_length_c 24.61837000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBi2O5 _chemical_formula_sum 'Ti2 Bi4 O10' _cell_volume 1011.61395063 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.45297248 1.0 Ti Ti1 1 0.50000000 0.50000000 0.54702752 1.0 Bi Bi2 1 0.00000000 0.67608721 0.44579405 1.0 Bi Bi3 1 0.00000000 0.32391279 0.44579405 1.0 Bi Bi4 1 0.50000000 0.82391279 0.55420595 1.0 Bi Bi5 1 0.50000000 0.17608721 0.55420595 1.0 O O6 1 0.00000000 0.13441702 0.40682116 1.0 O O7 1 0.00000000 0.86558298 0.40682116 1.0 O O8 1 0.50000000 0.67494223 0.48519905 1.0 O O9 1 0.50000000 0.32505777 0.48519905 1.0 O O10 1 0.00000000 0.50000000 0.51885232 1.0 O O11 1 0.50000000 0.00000000 0.48114768 1.0 O O12 1 0.00000000 0.82505777 0.51480095 1.0 O O13 1 0.00000000 0.17494223 0.51480095 1.0 O O14 1 0.50000000 0.36558298 0.59317884 1.0 O O15 1 0.50000000 0.63441702 0.59317884 1.0 ",0,0,"# generated using pymatgen data_TiBi2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00352893 _cell_length_b 10.26390312 _cell_length_c 24.61837000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBi2O5 _chemical_formula_sum 'Ti2 Bi4 O10' _cell_volume 1011.61395063 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.45297248 1.0 Ti Ti1 1 0.50000000 0.50000000 0.54702752 1.0 Bi Bi2 1 0.00000000 0.67608721 0.44579405 1.0 Bi Bi3 1 0.00000000 0.32391279 0.44579405 1.0 Bi Bi4 1 0.50000000 0.82391279 0.55420595 1.0 Bi Bi5 1 0.50000000 0.17608721 0.55420595 1.0 O O6 1 0.00000000 0.13441702 0.40682116 1.0 O O7 1 0.00000000 0.86558298 0.40682116 1.0 O O8 1 0.50000000 0.67494223 0.48519905 1.0 O O9 1 0.50000000 0.32505777 0.48519905 1.0 O O10 1 0.00000000 0.50000000 0.51885232 1.0 O O11 1 0.50000000 0.00000000 0.48114768 1.0 O O12 1 0.00000000 0.82505777 0.51480095 1.0 O O13 1 0.00000000 0.17494223 0.51480095 1.0 O O14 1 0.50000000 0.36558298 0.59317884 1.0 O O15 1 0.50000000 0.63441702 0.59317884 1.0 " 252,252,2dm-3952__Tl2SnS3.cif,0,0,Tl2SnS3,0,"['Tl', 'Sn', 'S']","# generated using pymatgen data_Tl2SnS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84228131 _cell_length_b 7.39018679 _cell_length_c 30.07770900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2SnS3 _chemical_formula_sum 'Tl4 Sn2 S6' _cell_volume 854.06185820 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.00000000 0.75509004 0.62615807 1.0 Tl Tl1 1 0.00000000 0.24490996 0.37384193 1.0 Tl Tl2 1 0.00000000 0.74854352 0.49376915 1.0 Tl Tl3 1 0.00000000 0.25145648 0.50623085 1.0 Sn Sn4 1 0.50000000 0.74853127 0.38353803 1.0 Sn Sn5 1 0.50000000 0.25146873 0.61646197 1.0 S S6 1 0.50000000 0.00642335 0.43226412 1.0 S S7 1 0.50000000 0.99357665 0.56773588 1.0 S S8 1 0.50000000 0.48644440 0.43055905 1.0 S S9 1 0.50000000 0.51355560 0.56944095 1.0 S S10 1 0.00000000 0.75360394 0.33176834 1.0 S S11 1 0.00000000 0.24639606 0.66823166 1.0 ",0,0,"# generated using pymatgen data_Tl2SnS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84228131 _cell_length_b 7.39018679 _cell_length_c 30.07770900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2SnS3 _chemical_formula_sum 'Tl4 Sn2 S6' _cell_volume 854.06185820 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.00000000 0.75509004 0.62615807 1.0 Tl Tl1 1 0.00000000 0.24490996 0.37384193 1.0 Tl Tl2 1 0.00000000 0.74854352 0.49376915 1.0 Tl Tl3 1 0.00000000 0.25145648 0.50623085 1.0 Sn Sn4 1 0.50000000 0.74853127 0.38353803 1.0 Sn Sn5 1 0.50000000 0.25146873 0.61646197 1.0 S S6 1 0.50000000 0.00642335 0.43226412 1.0 S S7 1 0.50000000 0.99357665 0.56773588 1.0 S S8 1 0.50000000 0.48644440 0.43055905 1.0 S S9 1 0.50000000 0.51355560 0.56944095 1.0 S S10 1 0.00000000 0.75360394 0.33176834 1.0 S S11 1 0.00000000 0.24639606 0.66823166 1.0 " 253,253,2dm-5427__Ca_BiO2_2.cif,0,0,Ca(BiO2)2,0,"['Ca', 'Bi', 'O']","# generated using pymatgen data_Ca(BiO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34672910 _cell_length_b 10.13960351 _cell_length_c 25.24638400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(BiO2)2 _chemical_formula_sum 'Ca2 Bi4 O8' _cell_volume 856.72357259 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.24986055 0.55248463 1.0 Ca Ca1 1 0.50000000 0.74986055 0.44751537 1.0 Bi Bi2 1 0.00000000 0.43329657 0.42787999 1.0 Bi Bi3 1 0.00000000 0.93329657 0.57212001 1.0 Bi Bi4 1 0.50000000 0.57506063 0.56432310 1.0 Bi Bi5 1 0.50000000 0.07506063 0.43567690 1.0 O O6 1 0.00000000 0.92344945 0.42908119 1.0 O O7 1 0.00000000 0.42344945 0.57091881 1.0 O O8 1 0.50000000 0.95950492 0.51699728 1.0 O O9 1 0.50000000 0.45950492 0.48300272 1.0 O O10 1 0.00000000 0.62819027 0.40690418 1.0 O O11 1 0.00000000 0.12819027 0.59309582 1.0 O O12 1 0.00000000 0.19456959 0.47999726 1.0 O O13 1 0.00000000 0.69456959 0.52000274 1.0 ",0,0,"# generated using pymatgen data_Ca(BiO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34672910 _cell_length_b 10.13960351 _cell_length_c 25.24638400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(BiO2)2 _chemical_formula_sum 'Ca2 Bi4 O8' _cell_volume 856.72357259 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.24986055 0.55248463 1.0 Ca Ca1 1 0.50000000 0.74986055 0.44751537 1.0 Bi Bi2 1 0.00000000 0.43329657 0.42787999 1.0 Bi Bi3 1 0.00000000 0.93329657 0.57212001 1.0 Bi Bi4 1 0.50000000 0.57506063 0.56432310 1.0 Bi Bi5 1 0.50000000 0.07506063 0.43567690 1.0 O O6 1 0.00000000 0.92344945 0.42908119 1.0 O O7 1 0.00000000 0.42344945 0.57091881 1.0 O O8 1 0.50000000 0.95950492 0.51699728 1.0 O O9 1 0.50000000 0.45950492 0.48300272 1.0 O O10 1 0.00000000 0.62819027 0.40690418 1.0 O O11 1 0.00000000 0.12819027 0.59309582 1.0 O O12 1 0.00000000 0.19456959 0.47999726 1.0 O O13 1 0.00000000 0.69456959 0.52000274 1.0 " 254,254,2dm-336__SbO2.cif,0,0,SbO2,0,"['Sb', 'O']","# generated using pymatgen data_SbO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58758574 _cell_length_b 3.08974435 _cell_length_c 25.99583100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbO2 _chemical_formula_sum 'Sb4 O8' _cell_volume 529.11799569 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.00000000 0.45015275 0.40058005 1.0 Sb Sb1 1 0.50000000 0.95015275 0.28887195 1.0 Sb Sb2 1 0.00000000 0.45596313 0.25118047 1.0 Sb Sb3 1 0.50000000 0.95596313 0.43827253 1.0 O O4 1 0.00000000 0.95609974 0.20328766 1.0 O O5 1 0.50000000 0.45609974 0.48616434 1.0 O O6 1 0.00000000 0.95560565 0.30446742 1.0 O O7 1 0.50000000 0.45560565 0.38498458 1.0 O O8 1 0.81180304 0.95289487 0.43350684 1.0 O O9 1 0.68819696 0.45289487 0.25594516 1.0 O O10 1 0.18819696 0.95289487 0.43350684 1.0 O O11 1 0.31180304 0.45289487 0.25594516 1.0 ",0,0,"# generated using pymatgen data_SbO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58758574 _cell_length_b 3.08974435 _cell_length_c 25.99583100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbO2 _chemical_formula_sum 'Sb4 O8' _cell_volume 529.11799569 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.00000000 0.45015275 0.40058005 1.0 Sb Sb1 1 0.50000000 0.95015275 0.28887195 1.0 Sb Sb2 1 0.00000000 0.45596313 0.25118047 1.0 Sb Sb3 1 0.50000000 0.95596313 0.43827253 1.0 O O4 1 0.00000000 0.95609974 0.20328766 1.0 O O5 1 0.50000000 0.45609974 0.48616434 1.0 O O6 1 0.00000000 0.95560565 0.30446742 1.0 O O7 1 0.50000000 0.45560565 0.38498458 1.0 O O8 1 0.81180304 0.95289487 0.43350684 1.0 O O9 1 0.68819696 0.45289487 0.25594516 1.0 O O10 1 0.18819696 0.95289487 0.43350684 1.0 O O11 1 0.31180304 0.45289487 0.25594516 1.0 " 255,255,2dm-2280__PbS.cif,0,0,PbS,0,"['Pb', 'S']","# generated using pymatgen data_PbS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03313030 _cell_length_b 12.31965677 _cell_length_c 22.97135900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbS _chemical_formula_sum 'Pb4 S4' _cell_volume 1141.37288401 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.51815606 0.37485498 0.98132331 1.0 Pb Pb1 1 0.01815606 0.12514502 0.98132331 1.0 Pb Pb2 1 0.01815606 0.62514502 0.01867669 1.0 Pb Pb3 1 0.51815606 0.87485498 0.01867669 1.0 S S4 1 0.01827294 0.91418431 0.94282454 1.0 S S5 1 0.51827294 0.08581569 0.05717546 1.0 S S6 1 0.51827294 0.58581569 0.94282454 1.0 S S7 1 0.01827294 0.41418431 0.05717546 1.0 ",0,0,"# generated using pymatgen data_PbS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03313030 _cell_length_b 12.31965677 _cell_length_c 22.97135900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbS _chemical_formula_sum 'Pb4 S4' _cell_volume 1141.37288401 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.51815606 0.37485498 0.98132331 1.0 Pb Pb1 1 0.01815606 0.12514502 0.98132331 1.0 Pb Pb2 1 0.01815606 0.62514502 0.01867669 1.0 Pb Pb3 1 0.51815606 0.87485498 0.01867669 1.0 S S4 1 0.01827294 0.91418431 0.94282454 1.0 S S5 1 0.51827294 0.08581569 0.05717546 1.0 S S6 1 0.51827294 0.58581569 0.94282454 1.0 S S7 1 0.01827294 0.41418431 0.05717546 1.0 " 256,256,2dm-4877__Zn_BH4_2.cif,0,0,Zn(BH4)2,0,"['Zn', 'B', 'H']","# generated using pymatgen data_Zn(BH4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26063516 _cell_length_b 8.10697777 _cell_length_c 25.78869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(BH4)2 _chemical_formula_sum 'Zn2 B4 H16' _cell_volume 890.76407824 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00923945 0.54250109 1.0 Zn Zn1 1 0.00000000 0.50923945 0.45749891 1.0 B B2 1 0.50000000 0.47118228 0.41468399 1.0 B B3 1 0.00000000 0.24816314 0.49255499 1.0 B B4 1 0.00000000 0.74816314 0.50744501 1.0 B B5 1 0.50000000 0.97118228 0.58531601 1.0 H H6 1 0.50000000 0.93125019 0.53944899 1.0 H H7 1 0.72193497 0.06721059 0.59556965 1.0 H H8 1 0.75299246 0.17912356 0.50317503 1.0 H H9 1 0.00000000 0.75937477 0.55465055 1.0 H H10 1 0.00000000 0.37683859 0.51880019 1.0 H H11 1 0.24700754 0.17912356 0.50317503 1.0 H H12 1 0.27806503 0.06721059 0.59556965 1.0 H H13 1 0.00000000 0.25937477 0.44534945 1.0 H H14 1 0.50000000 0.35233327 0.38708070 1.0 H H15 1 0.24700754 0.67912356 0.49682497 1.0 H H16 1 0.50000000 0.85233327 0.61291930 1.0 H H17 1 0.50000000 0.43125019 0.46055101 1.0 H H18 1 0.00000000 0.87683859 0.48119981 1.0 H H19 1 0.72193497 0.56721059 0.40443035 1.0 H H20 1 0.27806503 0.56721059 0.40443035 1.0 H H21 1 0.75299246 0.67912356 0.49682497 1.0 ",0,0,"# generated using pymatgen data_Zn(BH4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26063516 _cell_length_b 8.10697777 _cell_length_c 25.78869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(BH4)2 _chemical_formula_sum 'Zn2 B4 H16' _cell_volume 890.76407824 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00923945 0.54250109 1.0 Zn Zn1 1 0.00000000 0.50923945 0.45749891 1.0 B B2 1 0.50000000 0.47118228 0.41468399 1.0 B B3 1 0.00000000 0.24816314 0.49255499 1.0 B B4 1 0.00000000 0.74816314 0.50744501 1.0 B B5 1 0.50000000 0.97118228 0.58531601 1.0 H H6 1 0.50000000 0.93125019 0.53944899 1.0 H H7 1 0.72193497 0.06721059 0.59556965 1.0 H H8 1 0.75299246 0.17912356 0.50317503 1.0 H H9 1 0.00000000 0.75937477 0.55465055 1.0 H H10 1 0.00000000 0.37683859 0.51880019 1.0 H H11 1 0.24700754 0.17912356 0.50317503 1.0 H H12 1 0.27806503 0.06721059 0.59556965 1.0 H H13 1 0.00000000 0.25937477 0.44534945 1.0 H H14 1 0.50000000 0.35233327 0.38708070 1.0 H H15 1 0.24700754 0.67912356 0.49682497 1.0 H H16 1 0.50000000 0.85233327 0.61291930 1.0 H H17 1 0.50000000 0.43125019 0.46055101 1.0 H H18 1 0.00000000 0.87683859 0.48119981 1.0 H H19 1 0.72193497 0.56721059 0.40443035 1.0 H H20 1 0.27806503 0.56721059 0.40443035 1.0 H H21 1 0.75299246 0.67912356 0.49682497 1.0 " 257,257,2dm-2042__BaBr2.cif,0,0,BaBr2,0,"['Ba', 'Br']","# generated using pymatgen data_BaBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58641670 _cell_length_b 8.56310352 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBr2 _chemical_formula_sum 'Ba2 Br4' _cell_volume 924.85052875 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.00000000 0.00000000 1.0 Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0 Br Br2 1 0.50000000 0.75000000 0.90418187 1.0 Br Br3 1 0.00000000 0.75000000 0.05066769 1.0 Br Br4 1 0.50000000 0.25000000 0.09581813 1.0 Br Br5 1 0.00000000 0.25000000 0.94933231 1.0 ",0,0,"# generated using pymatgen data_BaBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58641670 _cell_length_b 8.56310352 _cell_length_c 23.54869500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBr2 _chemical_formula_sum 'Ba2 Br4' _cell_volume 924.85052875 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.00000000 0.00000000 1.0 Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0 Br Br2 1 0.50000000 0.75000000 0.90418187 1.0 Br Br3 1 0.00000000 0.75000000 0.05066769 1.0 Br Br4 1 0.50000000 0.25000000 0.09581813 1.0 Br Br5 1 0.00000000 0.25000000 0.94933231 1.0 " 258,258,2dm-407__TePb.cif,0,0,TePb,0,"['Te', 'Pb']","# generated using pymatgen data_TePb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28611299 _cell_length_b 6.62935301 _cell_length_c 21.99313200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TePb _chemical_formula_sum 'Te2 Pb2' _cell_volume 624.91628471 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.00000000 0.50000000 0.56547026 1.0 Te Te1 1 0.50000000 0.00000000 0.45503774 1.0 Pb Pb2 1 0.50000000 0.50000000 0.46942819 1.0 Pb Pb3 1 0.00000000 0.00000000 0.55107981 1.0 ",0,0,"# generated using pymatgen data_TePb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28611299 _cell_length_b 6.62935301 _cell_length_c 21.99313200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TePb _chemical_formula_sum 'Te2 Pb2' _cell_volume 624.91628471 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.00000000 0.50000000 0.56547026 1.0 Te Te1 1 0.50000000 0.00000000 0.45503774 1.0 Pb Pb2 1 0.50000000 0.50000000 0.46942819 1.0 Pb Pb3 1 0.00000000 0.00000000 0.55107981 1.0 " 259,259,2dm-3797__SrThBr6.cif,0,0,SrThBr6,0,"['Sr', 'Th', 'Br']","# generated using pymatgen data_SrThBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22116860 _cell_length_b 9.28863199 _cell_length_c 24.54291918 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrThBr6 _chemical_formula_sum 'Sr1 Th1 Br6' _cell_volume 962.30041453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.00000000 0.50704706 1.0 Th Th1 1 0.00000000 0.50000000 0.49411921 1.0 Br Br2 1 0.50000000 0.67455812 0.55370594 1.0 Br Br3 1 0.50000000 0.32544188 0.55370594 1.0 Br Br4 1 0.50000000 0.50000000 0.41138891 1.0 Br Br5 1 0.00000000 0.00000000 0.59103840 1.0 Br Br6 1 0.00000000 0.79599652 0.44449728 1.0 Br Br7 1 0.00000000 0.20400348 0.44449728 1.0 ",0,0,"# generated using pymatgen data_SrThBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22116860 _cell_length_b 9.28863199 _cell_length_c 24.54291918 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrThBr6 _chemical_formula_sum 'Sr1 Th1 Br6' _cell_volume 962.30041453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.00000000 0.50704706 1.0 Th Th1 1 0.00000000 0.50000000 0.49411921 1.0 Br Br2 1 0.50000000 0.67455812 0.55370594 1.0 Br Br3 1 0.50000000 0.32544188 0.55370594 1.0 Br Br4 1 0.50000000 0.50000000 0.41138891 1.0 Br Br5 1 0.00000000 0.00000000 0.59103840 1.0 Br Br6 1 0.00000000 0.79599652 0.44449728 1.0 Br Br7 1 0.00000000 0.20400348 0.44449728 1.0 " 260,260,2dm-5738__MgTi4O9.cif,0,0,MgTi4O9,0,"['Mg', 'Ti', 'O']","# generated using pymatgen data_MgTi4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.50069191 _cell_length_b 8.50069191 _cell_length_c 26.16549900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi4O9 _chemical_formula_sum 'Mg2 Ti8 O18' _cell_volume 1890.76508617 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.50000000 0.39951660 1.0 Mg Mg1 1 0.50000000 0.00000000 0.60048340 1.0 Ti Ti2 1 0.91142361 0.22101481 0.47747539 1.0 Ti Ti3 1 0.77898519 0.91142361 0.52252461 1.0 Ti Ti4 1 0.27898519 0.41142361 0.47747539 1.0 Ti Ti5 1 0.41142361 0.72101481 0.52252461 1.0 Ti Ti6 1 0.08857639 0.77898519 0.47747539 1.0 Ti Ti7 1 0.72101481 0.58857639 0.47747539 1.0 Ti Ti8 1 0.58857639 0.27898519 0.52252461 1.0 Ti Ti9 1 0.22101481 0.08857639 0.52252461 1.0 O O10 1 0.00000000 0.00000000 0.50000000 1.0 O O11 1 0.50000000 0.50000000 0.50000000 1.0 O O12 1 0.27511441 0.06849159 0.58493391 1.0 O O13 1 0.56849159 0.22488559 0.58493391 1.0 O O14 1 0.43150841 0.77511441 0.58493391 1.0 O O15 1 0.72488559 0.93150841 0.58493391 1.0 O O16 1 0.22488559 0.43150841 0.41506609 1.0 O O17 1 0.93150841 0.27511441 0.41506609 1.0 O O18 1 0.06849159 0.72488559 0.41506609 1.0 O O19 1 0.77511441 0.56849159 0.41506609 1.0 O O20 1 0.89199954 0.71111101 0.50683573 1.0 O O21 1 0.21111101 0.60800046 0.50683573 1.0 O O22 1 0.78888899 0.39199954 0.50683573 1.0 O O23 1 0.10800046 0.28888899 0.50683573 1.0 O O24 1 0.39199954 0.21111101 0.49316427 1.0 O O25 1 0.28888899 0.89199954 0.49316427 1.0 O O26 1 0.71111101 0.10800046 0.49316427 1.0 O O27 1 0.60800046 0.78888899 0.49316427 1.0 ",0,0,"# generated using pymatgen data_MgTi4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.50069191 _cell_length_b 8.50069191 _cell_length_c 26.16549900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi4O9 _chemical_formula_sum 'Mg2 Ti8 O18' _cell_volume 1890.76508617 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.50000000 0.39951660 1.0 Mg Mg1 1 0.50000000 0.00000000 0.60048340 1.0 Ti Ti2 1 0.91142361 0.22101481 0.47747539 1.0 Ti Ti3 1 0.77898519 0.91142361 0.52252461 1.0 Ti Ti4 1 0.27898519 0.41142361 0.47747539 1.0 Ti Ti5 1 0.41142361 0.72101481 0.52252461 1.0 Ti Ti6 1 0.08857639 0.77898519 0.47747539 1.0 Ti Ti7 1 0.72101481 0.58857639 0.47747539 1.0 Ti Ti8 1 0.58857639 0.27898519 0.52252461 1.0 Ti Ti9 1 0.22101481 0.08857639 0.52252461 1.0 O O10 1 0.00000000 0.00000000 0.50000000 1.0 O O11 1 0.50000000 0.50000000 0.50000000 1.0 O O12 1 0.27511441 0.06849159 0.58493391 1.0 O O13 1 0.56849159 0.22488559 0.58493391 1.0 O O14 1 0.43150841 0.77511441 0.58493391 1.0 O O15 1 0.72488559 0.93150841 0.58493391 1.0 O O16 1 0.22488559 0.43150841 0.41506609 1.0 O O17 1 0.93150841 0.27511441 0.41506609 1.0 O O18 1 0.06849159 0.72488559 0.41506609 1.0 O O19 1 0.77511441 0.56849159 0.41506609 1.0 O O20 1 0.89199954 0.71111101 0.50683573 1.0 O O21 1 0.21111101 0.60800046 0.50683573 1.0 O O22 1 0.78888899 0.39199954 0.50683573 1.0 O O23 1 0.10800046 0.28888899 0.50683573 1.0 O O24 1 0.39199954 0.21111101 0.49316427 1.0 O O25 1 0.28888899 0.89199954 0.49316427 1.0 O O26 1 0.71111101 0.10800046 0.49316427 1.0 O O27 1 0.60800046 0.78888899 0.49316427 1.0 " 261,261,loop_08__loop08_rank22__eval_gen_loop_08_part001__sample_0945.cif,0,0,Dy2TeSeBr2,0,"['Dy', 'Te', 'Se', 'Br']","# generated using pymatgen data_Dy2TeSeBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11455393 _cell_length_b 5.88006940 _cell_length_c 25.81206512 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2TeSeBr2 _chemical_formula_sum 'Dy2 Te1 Se1 Br2' _cell_volume 624.49355844 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.75017953 0.08778309 0.11684630 1.0 Dy Dy1 1 0.25017953 0.58693244 0.20452161 1.0 Te Te2 1 0.75017953 0.58781728 0.11694500 1.0 Se Se3 1 0.25017953 0.08692759 0.19449689 1.0 Br Br4 1 0.25017953 0.08704814 0.04199249 1.0 Br Br5 1 0.75017953 0.58671276 0.27803267 1.0 ",0,0,"# generated using pymatgen data_Dy2TeSeBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11455393 _cell_length_b 5.88006940 _cell_length_c 25.81206512 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2TeSeBr2 _chemical_formula_sum 'Dy2 Te1 Se1 Br2' _cell_volume 624.49355844 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.75017953 0.08778309 0.11684630 1.0 Dy Dy1 1 0.25017953 0.58693244 0.20452161 1.0 Te Te2 1 0.75017953 0.58781728 0.11694500 1.0 Se Se3 1 0.25017953 0.08692759 0.19449689 1.0 Br Br4 1 0.25017953 0.08704814 0.04199249 1.0 Br Br5 1 0.75017953 0.58671276 0.27803267 1.0 " 262,262,2dm-11__SrO2.cif,0,0,SrO2,0,"['Sr', 'O']","# generated using pymatgen data_SrO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46701700 _cell_length_b 3.46701700 _cell_length_c 21.51940100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrO2 _chemical_formula_sum 'Sr1 O2' _cell_volume 258.66765192 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.50000000 0.00000000 1.0 O O1 1 0.00000000 0.00000000 0.96417700 1.0 O O2 1 0.00000000 0.00000000 0.03582300 1.0 ",0,0,"# generated using pymatgen data_SrO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46701700 _cell_length_b 3.46701700 _cell_length_c 21.51940100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrO2 _chemical_formula_sum 'Sr1 O2' _cell_volume 258.66765192 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.50000000 0.00000000 1.0 O O1 1 0.00000000 0.00000000 0.96417700 1.0 O O2 1 0.00000000 0.00000000 0.03582300 1.0 " 263,263,2dm-5107__KHCO2.cif,0,0,KHCO2,0,"['K', 'H', 'C', 'O']","# generated using pymatgen data_KHCO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81494128 _cell_length_b 7.41883972 _cell_length_c 18.44985940 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KHCO2 _chemical_formula_sum 'K2 H2 C2 O4' _cell_volume 795.92909938 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.50000000 0.50000000 1.0 K K1 1 0.00000000 0.00000000 0.50000000 1.0 H H2 1 0.50000000 0.75000000 0.45052082 1.0 H H3 1 0.50000000 0.25000000 0.54947918 1.0 C C4 1 0.50000000 0.75000000 0.51166355 1.0 C C5 1 0.50000000 0.25000000 0.48833645 1.0 O O6 1 0.69563227 0.75000000 0.54134347 1.0 O O7 1 0.69563227 0.25000000 0.45865653 1.0 O O8 1 0.30436773 0.25000000 0.45865653 1.0 O O9 1 0.30436773 0.75000000 0.54134347 1.0 ",0,0,"# generated using pymatgen data_KHCO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81494128 _cell_length_b 7.41883972 _cell_length_c 18.44985940 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KHCO2 _chemical_formula_sum 'K2 H2 C2 O4' _cell_volume 795.92909938 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.50000000 0.50000000 1.0 K K1 1 0.00000000 0.00000000 0.50000000 1.0 H H2 1 0.50000000 0.75000000 0.45052082 1.0 H H3 1 0.50000000 0.25000000 0.54947918 1.0 C C4 1 0.50000000 0.75000000 0.51166355 1.0 C C5 1 0.50000000 0.25000000 0.48833645 1.0 O O6 1 0.69563227 0.75000000 0.54134347 1.0 O O7 1 0.69563227 0.25000000 0.45865653 1.0 O O8 1 0.30436773 0.25000000 0.45865653 1.0 O O9 1 0.30436773 0.75000000 0.54134347 1.0 " 264,264,2dm-4119__CaTi4O9.cif,0,0,CaTi4O9,0,"['Ca', 'Ti', 'O']","# generated using pymatgen data_CaTi4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.52550570 _cell_length_b 8.52550570 _cell_length_c 26.68246600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTi4O9 _chemical_formula_sum 'Ca2 Ti8 O18' _cell_volume 1939.39496107 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.50000000 0.38747588 1.0 Ca Ca1 1 0.50000000 0.00000000 0.61252412 1.0 Ti Ti2 1 0.91020129 0.21852289 0.47745555 1.0 Ti Ti3 1 0.78147711 0.91020129 0.52254445 1.0 Ti Ti4 1 0.28147711 0.41020129 0.47745555 1.0 Ti Ti5 1 0.41020129 0.71852289 0.52254445 1.0 Ti Ti6 1 0.08979871 0.78147711 0.47745555 1.0 Ti Ti7 1 0.71852289 0.58979871 0.47745555 1.0 Ti Ti8 1 0.58979871 0.28147711 0.52254445 1.0 Ti Ti9 1 0.21852289 0.08979871 0.52254445 1.0 O O10 1 0.00000000 0.00000000 0.50000000 1.0 O O11 1 0.50000000 0.50000000 0.50000000 1.0 O O12 1 0.25745250 0.07406449 0.58490213 1.0 O O13 1 0.57406449 0.24254750 0.58490213 1.0 O O14 1 0.42593551 0.75745250 0.58490213 1.0 O O15 1 0.74254750 0.92593551 0.58490213 1.0 O O16 1 0.24254750 0.42593551 0.41509787 1.0 O O17 1 0.92593551 0.25745250 0.41509787 1.0 O O18 1 0.07406449 0.74254750 0.41509787 1.0 O O19 1 0.75745250 0.57406449 0.41509787 1.0 O O20 1 0.89250848 0.71145302 0.50483279 1.0 O O21 1 0.21145302 0.60749152 0.50483279 1.0 O O22 1 0.78854698 0.39250848 0.50483279 1.0 O O23 1 0.10749152 0.28854698 0.50483279 1.0 O O24 1 0.39250848 0.21145302 0.49516721 1.0 O O25 1 0.28854698 0.89250848 0.49516721 1.0 O O26 1 0.71145302 0.10749152 0.49516721 1.0 O O27 1 0.60749152 0.78854698 0.49516721 1.0 ",0,0,"# generated using pymatgen data_CaTi4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.52550570 _cell_length_b 8.52550570 _cell_length_c 26.68246600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTi4O9 _chemical_formula_sum 'Ca2 Ti8 O18' _cell_volume 1939.39496107 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.50000000 0.38747588 1.0 Ca Ca1 1 0.50000000 0.00000000 0.61252412 1.0 Ti Ti2 1 0.91020129 0.21852289 0.47745555 1.0 Ti Ti3 1 0.78147711 0.91020129 0.52254445 1.0 Ti Ti4 1 0.28147711 0.41020129 0.47745555 1.0 Ti Ti5 1 0.41020129 0.71852289 0.52254445 1.0 Ti Ti6 1 0.08979871 0.78147711 0.47745555 1.0 Ti Ti7 1 0.71852289 0.58979871 0.47745555 1.0 Ti Ti8 1 0.58979871 0.28147711 0.52254445 1.0 Ti Ti9 1 0.21852289 0.08979871 0.52254445 1.0 O O10 1 0.00000000 0.00000000 0.50000000 1.0 O O11 1 0.50000000 0.50000000 0.50000000 1.0 O O12 1 0.25745250 0.07406449 0.58490213 1.0 O O13 1 0.57406449 0.24254750 0.58490213 1.0 O O14 1 0.42593551 0.75745250 0.58490213 1.0 O O15 1 0.74254750 0.92593551 0.58490213 1.0 O O16 1 0.24254750 0.42593551 0.41509787 1.0 O O17 1 0.92593551 0.25745250 0.41509787 1.0 O O18 1 0.07406449 0.74254750 0.41509787 1.0 O O19 1 0.75745250 0.57406449 0.41509787 1.0 O O20 1 0.89250848 0.71145302 0.50483279 1.0 O O21 1 0.21145302 0.60749152 0.50483279 1.0 O O22 1 0.78854698 0.39250848 0.50483279 1.0 O O23 1 0.10749152 0.28854698 0.50483279 1.0 O O24 1 0.39250848 0.21145302 0.49516721 1.0 O O25 1 0.28854698 0.89250848 0.49516721 1.0 O O26 1 0.71145302 0.10749152 0.49516721 1.0 O O27 1 0.60749152 0.78854698 0.49516721 1.0 " 265,265,2dm-4517__Cu2WS4.cif,0,0,Cu2WS4,0,"['Cu', 'W', 'S']","# generated using pymatgen data_Cu2WS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44312629 _cell_length_b 5.44312629 _cell_length_c 22.60918716 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2WS4 _chemical_formula_sum 'Cu2 W1 S4' _cell_volume 669.85649180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.50000000 0.50000000 1.0 Cu Cu1 1 0.50000000 0.00000000 0.50000000 1.0 W W2 1 0.00000000 0.00000000 0.50000000 1.0 S S3 1 0.23784083 0.23784083 0.44200843 1.0 S S4 1 0.76215917 0.23784083 0.55799157 1.0 S S5 1 0.23784083 0.76215917 0.55799157 1.0 S S6 1 0.76215917 0.76215917 0.44200843 1.0 ",0,0,"# generated using pymatgen data_Cu2WS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44312629 _cell_length_b 5.44312629 _cell_length_c 22.60918716 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2WS4 _chemical_formula_sum 'Cu2 W1 S4' _cell_volume 669.85649180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.50000000 0.50000000 1.0 Cu Cu1 1 0.50000000 0.00000000 0.50000000 1.0 W W2 1 0.00000000 0.00000000 0.50000000 1.0 S S3 1 0.23784083 0.23784083 0.44200843 1.0 S S4 1 0.76215917 0.23784083 0.55799157 1.0 S S5 1 0.23784083 0.76215917 0.55799157 1.0 S S6 1 0.76215917 0.76215917 0.44200843 1.0 " 266,266,2dm-69__InBr.cif,0,0,InBr,0,"['In', 'Br']","# generated using pymatgen data_InBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16300526 _cell_length_b 4.16300526 _cell_length_c 22.48503400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InBr _chemical_formula_sum 'In1 Br1' _cell_volume 389.67941793 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 0.35093628 1.0 Br Br1 1 0.00000000 0.00000000 0.23902772 1.0 ",0,0,"# generated using pymatgen data_InBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16300526 _cell_length_b 4.16300526 _cell_length_c 22.48503400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InBr _chemical_formula_sum 'In1 Br1' _cell_volume 389.67941793 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 0.35093628 1.0 Br Br1 1 0.00000000 0.00000000 0.23902772 1.0 " 267,267,2dm-4980__ZnSeO3.cif,0,0,ZnSeO3,0,"['Zn', 'Se', 'O']","# generated using pymatgen data_ZnSeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55353634 _cell_length_b 11.22527904 _cell_length_c 23.36521300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSeO3 _chemical_formula_sum 'Zn4 Se4 O12' _cell_volume 1718.86829911 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.35931094 0.43116930 0.53314171 1.0 Zn Zn1 1 0.85931094 0.56883070 0.46685829 1.0 Zn Zn2 1 0.35931094 0.93116930 0.46685829 1.0 Zn Zn3 1 0.85931094 0.06883070 0.53314171 1.0 Se Se4 1 0.94941858 0.34841616 0.54823865 1.0 Se Se5 1 0.44941858 0.65158384 0.45176135 1.0 Se Se6 1 0.94941858 0.84841616 0.45176135 1.0 Se Se7 1 0.44941858 0.15158384 0.54823865 1.0 O O8 1 0.65834168 0.11798146 0.58972390 1.0 O O9 1 0.15834168 0.88201854 0.41027610 1.0 O O10 1 0.65834168 0.61798146 0.41027610 1.0 O O11 1 0.15834168 0.38201854 0.58972390 1.0 O O12 1 0.53130594 0.05944801 0.49042204 1.0 O O13 1 0.03130594 0.94055199 0.50957796 1.0 O O14 1 0.53130594 0.55944801 0.50957796 1.0 O O15 1 0.03130594 0.44055199 0.49042204 1.0 O O16 1 0.01844586 0.21374000 0.51909117 1.0 O O17 1 0.51844586 0.78626000 0.48090883 1.0 O O18 1 0.01844586 0.71374000 0.48090883 1.0 O O19 1 0.51844586 0.28626000 0.51909117 1.0 ",0,0,"# generated using pymatgen data_ZnSeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55353634 _cell_length_b 11.22527904 _cell_length_c 23.36521300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSeO3 _chemical_formula_sum 'Zn4 Se4 O12' _cell_volume 1718.86829911 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.35931094 0.43116930 0.53314171 1.0 Zn Zn1 1 0.85931094 0.56883070 0.46685829 1.0 Zn Zn2 1 0.35931094 0.93116930 0.46685829 1.0 Zn Zn3 1 0.85931094 0.06883070 0.53314171 1.0 Se Se4 1 0.94941858 0.34841616 0.54823865 1.0 Se Se5 1 0.44941858 0.65158384 0.45176135 1.0 Se Se6 1 0.94941858 0.84841616 0.45176135 1.0 Se Se7 1 0.44941858 0.15158384 0.54823865 1.0 O O8 1 0.65834168 0.11798146 0.58972390 1.0 O O9 1 0.15834168 0.88201854 0.41027610 1.0 O O10 1 0.65834168 0.61798146 0.41027610 1.0 O O11 1 0.15834168 0.38201854 0.58972390 1.0 O O12 1 0.53130594 0.05944801 0.49042204 1.0 O O13 1 0.03130594 0.94055199 0.50957796 1.0 O O14 1 0.53130594 0.55944801 0.50957796 1.0 O O15 1 0.03130594 0.44055199 0.49042204 1.0 O O16 1 0.01844586 0.21374000 0.51909117 1.0 O O17 1 0.51844586 0.78626000 0.48090883 1.0 O O18 1 0.01844586 0.71374000 0.48090883 1.0 O O19 1 0.51844586 0.28626000 0.51909117 1.0 " 268,268,2dm-5328__MgCl2.cif,0,0,MgCl2,0,"['Mg', 'Cl']","# generated using pymatgen data_MgCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62196809 _cell_length_b 6.26856356 _cell_length_c 23.54868300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCl2 _chemical_formula_sum 'Mg2 Cl4' _cell_volume 534.66194882 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50000000 0.50000000 0.50000000 1.0 Mg Mg1 1 0.50000000 0.00000000 0.50000000 1.0 Cl Cl2 1 0.50000000 0.75000000 0.57524216 1.0 Cl Cl3 1 0.00000000 0.75000000 0.45248748 1.0 Cl Cl4 1 0.50000000 0.25000000 0.42475784 1.0 Cl Cl5 1 0.00000000 0.25000000 0.54751252 1.0 ",0,0,"# generated using pymatgen data_MgCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62196809 _cell_length_b 6.26856356 _cell_length_c 23.54868300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCl2 _chemical_formula_sum 'Mg2 Cl4' _cell_volume 534.66194882 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50000000 0.50000000 0.50000000 1.0 Mg Mg1 1 0.50000000 0.00000000 0.50000000 1.0 Cl Cl2 1 0.50000000 0.75000000 0.57524216 1.0 Cl Cl3 1 0.00000000 0.75000000 0.45248748 1.0 Cl Cl4 1 0.50000000 0.25000000 0.42475784 1.0 Cl Cl5 1 0.00000000 0.25000000 0.54751252 1.0 " 269,269,2dm-5604__GeBi2O5.cif,0,0,GeBi2O5,0,"['Ge', 'Bi', 'O']","# generated using pymatgen data_GeBi2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99377742 _cell_length_b 10.72876467 _cell_length_c 26.69337900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeBi2O5 _chemical_formula_sum 'Ge2 Bi4 O10' _cell_volume 1143.76586025 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.19707885 0.45970917 1.0 Ge Ge1 1 0.00000000 0.69707885 0.54029083 1.0 Bi Bi2 1 0.50000000 0.37819325 0.39620086 1.0 Bi Bi3 1 0.50000000 0.87819325 0.60379914 1.0 Bi Bi4 1 0.50000000 0.91020806 0.47005574 1.0 Bi Bi5 1 0.50000000 0.41020806 0.52994426 1.0 O O6 1 0.50000000 0.22467955 0.45198686 1.0 O O7 1 0.50000000 0.72467955 0.54801314 1.0 O O8 1 0.00000000 0.53439977 0.54562990 1.0 O O9 1 0.00000000 0.03439977 0.45437010 1.0 O O10 1 0.00000000 0.78500648 0.60058438 1.0 O O11 1 0.00000000 0.28500648 0.39941562 1.0 O O12 1 0.00000000 0.29139471 0.51443678 1.0 O O13 1 0.00000000 0.79139471 0.48556322 1.0 O O14 1 0.50000000 0.99521831 0.54150023 1.0 O O15 1 0.50000000 0.49521831 0.45849977 1.0 ",0,0,"# generated using pymatgen data_GeBi2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99377742 _cell_length_b 10.72876467 _cell_length_c 26.69337900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeBi2O5 _chemical_formula_sum 'Ge2 Bi4 O10' _cell_volume 1143.76586025 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.19707885 0.45970917 1.0 Ge Ge1 1 0.00000000 0.69707885 0.54029083 1.0 Bi Bi2 1 0.50000000 0.37819325 0.39620086 1.0 Bi Bi3 1 0.50000000 0.87819325 0.60379914 1.0 Bi Bi4 1 0.50000000 0.91020806 0.47005574 1.0 Bi Bi5 1 0.50000000 0.41020806 0.52994426 1.0 O O6 1 0.50000000 0.22467955 0.45198686 1.0 O O7 1 0.50000000 0.72467955 0.54801314 1.0 O O8 1 0.00000000 0.53439977 0.54562990 1.0 O O9 1 0.00000000 0.03439977 0.45437010 1.0 O O10 1 0.00000000 0.78500648 0.60058438 1.0 O O11 1 0.00000000 0.28500648 0.39941562 1.0 O O12 1 0.00000000 0.29139471 0.51443678 1.0 O O13 1 0.00000000 0.79139471 0.48556322 1.0 O O14 1 0.50000000 0.99521831 0.54150023 1.0 O O15 1 0.50000000 0.49521831 0.45849977 1.0 " 270,270,2dm-6152__LiBr.cif,0,0,LiBr,0,"['Li', 'Br']","# generated using pymatgen data_LiBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67704182 _cell_length_b 3.67704182 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBr _chemical_formula_sum 'Li1 Br1' _cell_volume 270.41273092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1.0 Br Br1 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_LiBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67704182 _cell_length_b 3.67704182 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBr _chemical_formula_sum 'Li1 Br1' _cell_volume 270.41273092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1.0 Br Br1 1 0.00000000 0.00000000 0.50000000 1.0 " 271,271,2dm-5880__BaH4O3.cif,0,0,BaH4O3,0,"['Ba', 'H', 'O']","# generated using pymatgen data_BaH4O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85530048 _cell_length_b 6.65550064 _cell_length_c 26.21071300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaH4O3 _chemical_formula_sum 'Ba2 H8 O6' _cell_volume 672.53950046 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.73480977 0.46370089 1.0 Ba Ba1 1 0.00000000 0.23480977 0.53629911 1.0 H H2 1 0.50000000 0.60779403 0.54848795 1.0 H H3 1 0.50000000 0.10779403 0.45151205 1.0 H H4 1 0.50000000 0.63479854 0.36169736 1.0 H H5 1 0.50000000 0.13479854 0.63830264 1.0 H H6 1 0.20370149 0.89190045 0.59375824 1.0 H H7 1 0.79629851 0.39190045 0.40624176 1.0 H H8 1 0.20370149 0.39190045 0.40624176 1.0 H H9 1 0.79629851 0.89190045 0.59375824 1.0 O O10 1 0.00000000 0.81790775 0.57856917 1.0 O O11 1 0.50000000 0.02317204 0.48203995 1.0 O O12 1 0.50000000 0.58961898 0.39704906 1.0 O O13 1 0.50000000 0.08961898 0.60295094 1.0 O O14 1 0.00000000 0.31790775 0.42143083 1.0 O O15 1 0.50000000 0.52317204 0.51796005 1.0 ",0,0,"# generated using pymatgen data_BaH4O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85530048 _cell_length_b 6.65550064 _cell_length_c 26.21071300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaH4O3 _chemical_formula_sum 'Ba2 H8 O6' _cell_volume 672.53950046 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.73480977 0.46370089 1.0 Ba Ba1 1 0.00000000 0.23480977 0.53629911 1.0 H H2 1 0.50000000 0.60779403 0.54848795 1.0 H H3 1 0.50000000 0.10779403 0.45151205 1.0 H H4 1 0.50000000 0.63479854 0.36169736 1.0 H H5 1 0.50000000 0.13479854 0.63830264 1.0 H H6 1 0.20370149 0.89190045 0.59375824 1.0 H H7 1 0.79629851 0.39190045 0.40624176 1.0 H H8 1 0.20370149 0.39190045 0.40624176 1.0 H H9 1 0.79629851 0.89190045 0.59375824 1.0 O O10 1 0.00000000 0.81790775 0.57856917 1.0 O O11 1 0.50000000 0.02317204 0.48203995 1.0 O O12 1 0.50000000 0.58961898 0.39704906 1.0 O O13 1 0.50000000 0.08961898 0.60295094 1.0 O O14 1 0.00000000 0.31790775 0.42143083 1.0 O O15 1 0.50000000 0.52317204 0.51796005 1.0 " 272,272,2dm-5482__TiPbO3.cif,0,0,TiPbO3,0,"['Ti', 'Pb', 'O']","# generated using pymatgen data_TiPbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89483380 _cell_length_b 3.89483380 _cell_length_c 23.81895700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiPbO3 _chemical_formula_sum 'Ti1 Pb1 O3' _cell_volume 361.32715442 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.50000000 0.50000000 0.48426941 1.0 Pb Pb1 1 0.00000000 0.00000000 0.56856179 1.0 O O2 1 0.50000000 0.00000000 0.51557067 1.0 O O3 1 0.00000000 0.50000000 0.51557067 1.0 O O4 1 0.50000000 0.50000000 0.41602846 1.0 ",0,0,"# generated using pymatgen data_TiPbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89483380 _cell_length_b 3.89483380 _cell_length_c 23.81895700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiPbO3 _chemical_formula_sum 'Ti1 Pb1 O3' _cell_volume 361.32715442 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.50000000 0.50000000 0.48426941 1.0 Pb Pb1 1 0.00000000 0.00000000 0.56856179 1.0 O O2 1 0.50000000 0.00000000 0.51557067 1.0 O O3 1 0.00000000 0.50000000 0.51557067 1.0 O O4 1 0.50000000 0.50000000 0.41602846 1.0 " 273,273,2dm-4724__AlHO2.cif,0,0,AlHO2,0,"['Al', 'H', 'O']","# generated using pymatgen data_AlHO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91217146 _cell_length_b 3.66189703 _cell_length_c 25.59837700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlHO2 _chemical_formula_sum 'Al2 H2 O4' _cell_volume 272.98293593 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.25119108 0.53342267 1.0 Al Al1 1 0.50000000 0.75119108 0.46657733 1.0 H H2 1 0.50000000 0.43859193 0.60803315 1.0 H H3 1 0.00000000 0.93859193 0.39196685 1.0 O O4 1 0.50000000 0.25217277 0.48104107 1.0 O O5 1 0.00000000 0.75217277 0.51895893 1.0 O O6 1 0.50000000 0.24675922 0.58177231 1.0 O O7 1 0.00000000 0.74675922 0.41822769 1.0 ",0,0,"# generated using pymatgen data_AlHO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91217146 _cell_length_b 3.66189703 _cell_length_c 25.59837700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlHO2 _chemical_formula_sum 'Al2 H2 O4' _cell_volume 272.98293593 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.25119108 0.53342267 1.0 Al Al1 1 0.50000000 0.75119108 0.46657733 1.0 H H2 1 0.50000000 0.43859193 0.60803315 1.0 H H3 1 0.00000000 0.93859193 0.39196685 1.0 O O4 1 0.50000000 0.25217277 0.48104107 1.0 O O5 1 0.00000000 0.75217277 0.51895893 1.0 O O6 1 0.50000000 0.24675922 0.58177231 1.0 O O7 1 0.00000000 0.74675922 0.41822769 1.0 " 274,274,2dm-783__SmCl3.cif,0,0,SmCl3,0,"['Sm', 'Cl']","# generated using pymatgen data_SmCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89785664 _cell_length_b 8.58406240 _cell_length_c 24.34835500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmCl3 _chemical_formula_sum 'Sm2 Cl6' _cell_volume 814.68243581 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.50000000 0.59375415 1.0 Sm Sm1 1 0.50000000 0.00000000 0.58201085 1.0 Cl Cl2 1 0.50000000 0.31691579 0.53733011 1.0 Cl Cl3 1 0.00000000 0.18308421 0.63843489 1.0 Cl Cl4 1 0.00000000 0.00000000 0.50447275 1.0 Cl Cl5 1 0.50000000 0.50000000 0.67129225 1.0 Cl Cl6 1 0.50000000 0.68308421 0.53733011 1.0 Cl Cl7 1 0.00000000 0.81691579 0.63843489 1.0 ",0,0,"# generated using pymatgen data_SmCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89785664 _cell_length_b 8.58406240 _cell_length_c 24.34835500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmCl3 _chemical_formula_sum 'Sm2 Cl6' _cell_volume 814.68243581 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.50000000 0.59375415 1.0 Sm Sm1 1 0.50000000 0.00000000 0.58201085 1.0 Cl Cl2 1 0.50000000 0.31691579 0.53733011 1.0 Cl Cl3 1 0.00000000 0.18308421 0.63843489 1.0 Cl Cl4 1 0.00000000 0.00000000 0.50447275 1.0 Cl Cl5 1 0.50000000 0.50000000 0.67129225 1.0 Cl Cl6 1 0.50000000 0.68308421 0.53733011 1.0 Cl Cl7 1 0.00000000 0.81691579 0.63843489 1.0 " 275,275,2dm-6131__RbI.cif,0,0,RbI,0,"['Rb', 'I']","# generated using pymatgen data_RbI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06196213 _cell_length_b 5.06196213 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbI _chemical_formula_sum 'Rb1 I1' _cell_volume 512.46921211 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0 I I1 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_RbI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06196213 _cell_length_b 5.06196213 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbI _chemical_formula_sum 'Rb1 I1' _cell_volume 512.46921211 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0 I I1 1 0.00000000 0.00000000 0.50000000 1.0 " 276,276,2dm-1540__AlF3.cif,0,0,AlF3,0,"['Al', 'F']","# generated using pymatgen data_AlF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37347600 _cell_length_b 4.83188800 _cell_length_c 22.61305000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlF3 _chemical_formula_sum 'Al2 F6' _cell_volume 477.86227869 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.68206900 0.62861100 0.00000000 1.0 Al Al1 1 0.31793100 0.12861100 0.00000000 1.0 F F2 1 0.52908500 0.36107200 0.94863300 1.0 F F3 1 0.47091500 0.86107200 0.05136700 1.0 F F4 1 0.96532800 0.92235000 0.00000000 1.0 F F5 1 0.03467200 0.42235100 0.00000000 1.0 F F6 1 0.52908500 0.36107200 0.05136700 1.0 F F7 1 0.47091500 0.86107200 0.94863300 1.0 ",0,0,"# generated using pymatgen data_AlF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37347600 _cell_length_b 4.83188800 _cell_length_c 22.61305000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlF3 _chemical_formula_sum 'Al2 F6' _cell_volume 477.86227869 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.68206900 0.62861100 0.00000000 1.0 Al Al1 1 0.31793100 0.12861100 0.00000000 1.0 F F2 1 0.52908500 0.36107200 0.94863300 1.0 F F3 1 0.47091500 0.86107200 0.05136700 1.0 F F4 1 0.96532800 0.92235000 0.00000000 1.0 F F5 1 0.03467200 0.42235100 0.00000000 1.0 F F6 1 0.52908500 0.36107200 0.05136700 1.0 F F7 1 0.47091500 0.86107200 0.94863300 1.0 " 277,277,2dm-3772__TlF.cif,0,0,TlF,0,"['Tl', 'F']","# generated using pymatgen data_TlF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73328417 _cell_length_b 3.73328417 _cell_length_c 23.11620100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlF _chemical_formula_sum 'Tl2 F2' _cell_volume 322.17998702 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.50000000 0.00000000 0.56892247 1.0 Tl Tl1 1 0.00000000 0.50000000 0.43107753 1.0 F F2 1 0.00000000 0.50000000 0.53830069 1.0 F F3 1 0.50000000 0.00000000 0.46169931 1.0 ",0,0,"# generated using pymatgen data_TlF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73328417 _cell_length_b 3.73328417 _cell_length_c 23.11620100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlF _chemical_formula_sum 'Tl2 F2' _cell_volume 322.17998702 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.50000000 0.00000000 0.56892247 1.0 Tl Tl1 1 0.00000000 0.50000000 0.43107753 1.0 F F2 1 0.00000000 0.50000000 0.53830069 1.0 F F3 1 0.50000000 0.00000000 0.46169931 1.0 " 278,278,2dm-4811__LuIO.cif,0,0,LuIO,0,"['Lu', 'I', 'O']","# generated using pymatgen data_LuIO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83558319 _cell_length_b 3.83558319 _cell_length_c 25.96329800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuIO _chemical_formula_sum 'Lu2 I2 O2' _cell_volume 381.96420984 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.50000000 0.00000000 0.54093644 1.0 Lu Lu1 1 0.00000000 0.50000000 0.45906356 1.0 I I2 1 0.00000000 0.50000000 0.61409987 1.0 I I3 1 0.50000000 0.00000000 0.38590013 1.0 O O4 1 0.00000000 0.00000000 0.50000000 1.0 O O5 1 0.50000000 0.50000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_LuIO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83558319 _cell_length_b 3.83558319 _cell_length_c 25.96329800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuIO _chemical_formula_sum 'Lu2 I2 O2' _cell_volume 381.96420984 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.50000000 0.00000000 0.54093644 1.0 Lu Lu1 1 0.00000000 0.50000000 0.45906356 1.0 I I2 1 0.00000000 0.50000000 0.61409987 1.0 I I3 1 0.50000000 0.00000000 0.38590013 1.0 O O4 1 0.00000000 0.00000000 0.50000000 1.0 O O5 1 0.50000000 0.50000000 0.50000000 1.0 " 279,279,loop_08__loop08_rank24__eval_gen_loop_08_part129__sample_0653.cif,0,0,CaHgBr3Cl,0,"['Ca', 'Hg', 'Br', 'Cl']","# generated using pymatgen data_CaHgBr3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.09514770 _cell_length_b 8.09365595 _cell_length_c 24.48882866 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.01489269 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaHgBr3Cl _chemical_formula_sum 'Ca2 Hg2 Br6 Cl2' _cell_volume 1406.28769841 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.52619544 0.81321133 0.64366220 1.0 Ca Ca1 1 0.02607500 0.31316216 0.64076916 1.0 Hg Hg2 1 0.02611156 0.81346249 0.63925492 1.0 Hg Hg3 1 0.52570110 0.31317150 0.64515743 1.0 Br Br4 1 0.77184176 0.56118496 0.58669201 1.0 Br Br5 1 0.75364395 0.31285136 0.72719025 1.0 Br Br6 1 0.77124431 0.06548044 0.58652732 1.0 Br Br7 1 0.27106227 0.06137275 0.69781737 1.0 Br Br8 1 0.27117499 0.56582806 0.69785483 1.0 Br Br9 1 0.25411790 0.81411517 0.55727241 1.0 Cl Cl10 1 0.30315568 0.31514710 0.56681233 1.0 Cl Cl11 1 0.80314963 0.81452480 0.71753972 1.0 ",0,0,"# generated using pymatgen data_CaHgBr3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.09514770 _cell_length_b 8.09365595 _cell_length_c 24.48882866 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.01489269 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaHgBr3Cl _chemical_formula_sum 'Ca2 Hg2 Br6 Cl2' _cell_volume 1406.28769841 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.52619544 0.81321133 0.64366220 1.0 Ca Ca1 1 0.02607500 0.31316216 0.64076916 1.0 Hg Hg2 1 0.02611156 0.81346249 0.63925492 1.0 Hg Hg3 1 0.52570110 0.31317150 0.64515743 1.0 Br Br4 1 0.77184176 0.56118496 0.58669201 1.0 Br Br5 1 0.75364395 0.31285136 0.72719025 1.0 Br Br6 1 0.77124431 0.06548044 0.58652732 1.0 Br Br7 1 0.27106227 0.06137275 0.69781737 1.0 Br Br8 1 0.27117499 0.56582806 0.69785483 1.0 Br Br9 1 0.25411790 0.81411517 0.55727241 1.0 Cl Cl10 1 0.30315568 0.31514710 0.56681233 1.0 Cl Cl11 1 0.80314963 0.81452480 0.71753972 1.0 " 280,280,2dm-5762__CaH4_ClO_2.cif,0,0,CaH4(ClO)2,0,"['Ca', 'H', 'Cl', 'O']","# generated using pymatgen data_CaH4(ClO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71018969 _cell_length_b 7.37467349 _cell_length_c 25.20180800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaH4(ClO)2 _chemical_formula_sum 'Ca2 H8 Cl4 O4' _cell_volume 1061.26790645 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.78050699 0.50000000 1.0 Ca Ca1 1 0.50000000 0.28050699 0.50000000 1.0 H H2 1 0.42782464 0.72096505 0.43133485 1.0 H H3 1 0.57217536 0.72096505 0.56866515 1.0 H H4 1 0.92782464 0.22096505 0.56866515 1.0 H H5 1 0.07217536 0.22096505 0.43133485 1.0 H H6 1 0.27002322 0.86409332 0.40060203 1.0 H H7 1 0.72997678 0.86409332 0.59939797 1.0 H H8 1 0.77002322 0.36409332 0.59939797 1.0 H H9 1 0.22997678 0.36409332 0.40060203 1.0 Cl Cl10 1 0.72080287 0.54902256 0.44456131 1.0 Cl Cl11 1 0.27919713 0.54902256 0.55543869 1.0 Cl Cl12 1 0.22080287 0.04902256 0.55543869 1.0 Cl Cl13 1 0.77919713 0.04902256 0.44456131 1.0 O O14 1 0.26643000 0.77074807 0.42792682 1.0 O O15 1 0.73357000 0.77074807 0.57207318 1.0 O O16 1 0.76643000 0.27074807 0.57207318 1.0 O O17 1 0.23357000 0.27074807 0.42792682 1.0 ",0,0,"# generated using pymatgen data_CaH4(ClO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71018969 _cell_length_b 7.37467349 _cell_length_c 25.20180800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaH4(ClO)2 _chemical_formula_sum 'Ca2 H8 Cl4 O4' _cell_volume 1061.26790645 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.78050699 0.50000000 1.0 Ca Ca1 1 0.50000000 0.28050699 0.50000000 1.0 H H2 1 0.42782464 0.72096505 0.43133485 1.0 H H3 1 0.57217536 0.72096505 0.56866515 1.0 H H4 1 0.92782464 0.22096505 0.56866515 1.0 H H5 1 0.07217536 0.22096505 0.43133485 1.0 H H6 1 0.27002322 0.86409332 0.40060203 1.0 H H7 1 0.72997678 0.86409332 0.59939797 1.0 H H8 1 0.77002322 0.36409332 0.59939797 1.0 H H9 1 0.22997678 0.36409332 0.40060203 1.0 Cl Cl10 1 0.72080287 0.54902256 0.44456131 1.0 Cl Cl11 1 0.27919713 0.54902256 0.55543869 1.0 Cl Cl12 1 0.22080287 0.04902256 0.55543869 1.0 Cl Cl13 1 0.77919713 0.04902256 0.44456131 1.0 O O14 1 0.26643000 0.77074807 0.42792682 1.0 O O15 1 0.73357000 0.77074807 0.57207318 1.0 O O16 1 0.76643000 0.27074807 0.57207318 1.0 O O17 1 0.23357000 0.27074807 0.42792682 1.0 " 281,281,2dm-4311__KAsO2.cif,0,0,KAsO2,0,"['K', 'As', 'O']","# generated using pymatgen data_KAsO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46421986 _cell_length_b 7.39141844 _cell_length_c 25.20660700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAsO2 _chemical_formula_sum 'K4 As4 O8' _cell_volume 1018.05289865 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.75000000 0.40960194 0.53780389 1.0 K K1 1 0.25000000 0.09039806 0.53780389 1.0 K K2 1 0.25000000 0.59039806 0.46219611 1.0 K K3 1 0.75000000 0.90960194 0.46219611 1.0 As As4 1 0.75000000 0.37746953 0.39714596 1.0 As As5 1 0.25000000 0.62253047 0.60285404 1.0 As As6 1 0.25000000 0.12253047 0.39714596 1.0 As As7 1 0.75000000 0.87746953 0.60285404 1.0 O O8 1 0.00000000 0.75000000 0.56745541 1.0 O O9 1 0.50000000 0.25000000 0.43254459 1.0 O O10 1 0.00000000 0.25000000 0.43254459 1.0 O O11 1 0.50000000 0.75000000 0.56745541 1.0 O O12 1 0.75000000 0.56405548 0.43783038 1.0 O O13 1 0.75000000 0.06405548 0.56216962 1.0 O O14 1 0.25000000 0.93594452 0.43783038 1.0 O O15 1 0.25000000 0.43594452 0.56216962 1.0 ",0,0,"# generated using pymatgen data_KAsO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46421986 _cell_length_b 7.39141844 _cell_length_c 25.20660700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAsO2 _chemical_formula_sum 'K4 As4 O8' _cell_volume 1018.05289865 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.75000000 0.40960194 0.53780389 1.0 K K1 1 0.25000000 0.09039806 0.53780389 1.0 K K2 1 0.25000000 0.59039806 0.46219611 1.0 K K3 1 0.75000000 0.90960194 0.46219611 1.0 As As4 1 0.75000000 0.37746953 0.39714596 1.0 As As5 1 0.25000000 0.62253047 0.60285404 1.0 As As6 1 0.25000000 0.12253047 0.39714596 1.0 As As7 1 0.75000000 0.87746953 0.60285404 1.0 O O8 1 0.00000000 0.75000000 0.56745541 1.0 O O9 1 0.50000000 0.25000000 0.43254459 1.0 O O10 1 0.00000000 0.25000000 0.43254459 1.0 O O11 1 0.50000000 0.75000000 0.56745541 1.0 O O12 1 0.75000000 0.56405548 0.43783038 1.0 O O13 1 0.75000000 0.06405548 0.56216962 1.0 O O14 1 0.25000000 0.93594452 0.43783038 1.0 O O15 1 0.25000000 0.43594452 0.56216962 1.0 " 282,282,loop_01__loop_01__rank_09__eval_gen_loop_01_part035__sample_0703.cif,0,0,Er2TeCl3,0,"['Er', 'Te', 'Cl']","# generated using pymatgen data_Er2TeCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93813582 _cell_length_b 5.76780928 _cell_length_c 25.65851784 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2TeCl3 _chemical_formula_sum 'Er2 Te1 Cl3' _cell_volume 582.81825659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.63345003 0.66230257 0.34335203 1.0 Er Er1 1 0.13345003 0.16303048 0.41811539 1.0 Te Te2 1 0.63345003 0.16216435 0.32990381 1.0 Cl Cl3 1 0.13345003 0.66337863 0.42161474 1.0 Cl Cl4 1 0.63345003 0.16342273 0.48650086 1.0 Cl Cl5 1 0.13345003 0.66256606 0.27668223 1.0 ",0,0,"# generated using pymatgen data_Er2TeCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93813582 _cell_length_b 5.76780928 _cell_length_c 25.65851784 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2TeCl3 _chemical_formula_sum 'Er2 Te1 Cl3' _cell_volume 582.81825659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.63345003 0.66230257 0.34335203 1.0 Er Er1 1 0.13345003 0.16303048 0.41811539 1.0 Te Te2 1 0.63345003 0.16216435 0.32990381 1.0 Cl Cl3 1 0.13345003 0.66337863 0.42161474 1.0 Cl Cl4 1 0.63345003 0.16342273 0.48650086 1.0 Cl Cl5 1 0.13345003 0.66256606 0.27668223 1.0 " 283,283,2dm-3107__Cu2WSe4.cif,0,0,Cu2WSe4,0,"['Cu', 'W', 'Se']","# generated using pymatgen data_Cu2WSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57153664 _cell_length_b 5.57153664 _cell_length_c 22.83789100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2WSe4 _chemical_formula_sum 'Cu2 W1 Se4' _cell_volume 708.93428130 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.00000000 0.50000000 1.0 Cu Cu1 1 0.00000000 0.50000000 0.50000000 1.0 W W2 1 0.50000000 0.50000000 0.50000000 1.0 Se Se3 1 0.25774550 0.74225450 0.43721064 1.0 Se Se4 1 0.74225450 0.25774550 0.43721064 1.0 Se Se5 1 0.25774550 0.25774550 0.56278936 1.0 Se Se6 1 0.74225450 0.74225450 0.56278936 1.0 ",0,0,"# generated using pymatgen data_Cu2WSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57153664 _cell_length_b 5.57153664 _cell_length_c 22.83789100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2WSe4 _chemical_formula_sum 'Cu2 W1 Se4' _cell_volume 708.93428130 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.00000000 0.50000000 1.0 Cu Cu1 1 0.00000000 0.50000000 0.50000000 1.0 W W2 1 0.50000000 0.50000000 0.50000000 1.0 Se Se3 1 0.25774550 0.74225450 0.43721064 1.0 Se Se4 1 0.74225450 0.25774550 0.43721064 1.0 Se Se5 1 0.25774550 0.25774550 0.56278936 1.0 Se Se6 1 0.74225450 0.74225450 0.56278936 1.0 " 284,284,2dm-2291__HfCl4.cif,0,0,HfCl4,0,"['Hf', 'Cl']","# generated using pymatgen data_HfCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01413780 _cell_length_b 5.01413780 _cell_length_c 23.89142300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCl4 _chemical_formula_sum 'Hf1 Cl4' _cell_volume 600.66807196 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.81977500 1.0 Cl Cl1 1 0.00000000 0.00000000 0.72130322 1.0 Cl Cl2 1 0.00000000 0.50000000 0.81977500 1.0 Cl Cl3 1 0.50000000 0.00000000 0.81977500 1.0 Cl Cl4 1 0.00000000 0.00000000 0.91824678 1.0 ",0,0,"# generated using pymatgen data_HfCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01413780 _cell_length_b 5.01413780 _cell_length_c 23.89142300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCl4 _chemical_formula_sum 'Hf1 Cl4' _cell_volume 600.66807196 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.81977500 1.0 Cl Cl1 1 0.00000000 0.00000000 0.72130322 1.0 Cl Cl2 1 0.00000000 0.50000000 0.81977500 1.0 Cl Cl3 1 0.50000000 0.00000000 0.81977500 1.0 Cl Cl4 1 0.00000000 0.00000000 0.91824678 1.0 " 285,285,loop_01__loop_01__rank_06__eval_gen_loop_01_part001__sample_0192.cif,0,0,CaThI6,0,"['Ca', 'Th', 'I']","# generated using pymatgen data_CaThI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29040722 _cell_length_b 9.87770296 _cell_length_c 24.44754219 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.79988341 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaThI6 _chemical_formula_sum 'Ca1 Th1 I6' _cell_volume 1036.06507006 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.09451334 0.04254919 0.82102641 1.0 Th Th1 1 0.59366063 0.54272655 0.80726426 1.0 I I2 1 0.09564083 0.36304558 0.87346226 1.0 I I3 1 0.09360018 0.54240339 0.71342363 1.0 I I4 1 0.59907377 0.23535072 0.75393961 1.0 I I5 1 0.59086580 0.84989684 0.75376288 1.0 I I6 1 0.09103156 0.72265842 0.87330042 1.0 I I7 1 0.59420538 0.04187346 0.91121131 1.0 ",0,0,"# generated using pymatgen data_CaThI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29040722 _cell_length_b 9.87770296 _cell_length_c 24.44754219 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.79988341 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaThI6 _chemical_formula_sum 'Ca1 Th1 I6' _cell_volume 1036.06507006 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.09451334 0.04254919 0.82102641 1.0 Th Th1 1 0.59366063 0.54272655 0.80726426 1.0 I I2 1 0.09564083 0.36304558 0.87346226 1.0 I I3 1 0.09360018 0.54240339 0.71342363 1.0 I I4 1 0.59907377 0.23535072 0.75393961 1.0 I I5 1 0.59086580 0.84989684 0.75376288 1.0 I I6 1 0.09103156 0.72265842 0.87330042 1.0 I I7 1 0.59420538 0.04187346 0.91121131 1.0 " 286,286,2dm-395__As2C.cif,0,0,As2C,0,"['As', 'C']","# generated using pymatgen data_As2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29761055 _cell_length_b 9.28056873 _cell_length_c 25.60771800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural As2C _chemical_formula_sum 'As8 C4' _cell_volume 783.69095403 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.31635466 0.60294318 1.0 As As1 1 0.00000000 0.81635466 0.64394182 1.0 As As2 1 0.00000000 0.27091210 0.73131491 1.0 As As3 1 0.00000000 0.77091210 0.51557009 1.0 As As4 1 0.50000000 0.10770407 0.69373492 1.0 As As5 1 0.50000000 0.60770407 0.55315008 1.0 As As6 1 0.50000000 0.04508654 0.55893412 1.0 As As7 1 0.50000000 0.54508654 0.68794988 1.0 C C8 1 0.00000000 0.41677289 0.67141880 1.0 C C9 1 0.00000000 0.91677289 0.57546620 1.0 C C10 1 0.50000000 0.18649874 0.61953803 1.0 C C11 1 0.50000000 0.68649874 0.62734697 1.0 ",0,0,"# generated using pymatgen data_As2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29761055 _cell_length_b 9.28056873 _cell_length_c 25.60771800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural As2C _chemical_formula_sum 'As8 C4' _cell_volume 783.69095403 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.31635466 0.60294318 1.0 As As1 1 0.00000000 0.81635466 0.64394182 1.0 As As2 1 0.00000000 0.27091210 0.73131491 1.0 As As3 1 0.00000000 0.77091210 0.51557009 1.0 As As4 1 0.50000000 0.10770407 0.69373492 1.0 As As5 1 0.50000000 0.60770407 0.55315008 1.0 As As6 1 0.50000000 0.04508654 0.55893412 1.0 As As7 1 0.50000000 0.54508654 0.68794988 1.0 C C8 1 0.00000000 0.41677289 0.67141880 1.0 C C9 1 0.00000000 0.91677289 0.57546620 1.0 C C10 1 0.50000000 0.18649874 0.61953803 1.0 C C11 1 0.50000000 0.68649874 0.62734697 1.0 " 287,287,loop_08__loop08_rank18__eval_gen_loop_08_part009__sample_0121.cif,0,0,ErTeBr,0,"['Er', 'Te', 'Br']","# generated using pymatgen data_ErTeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14169900 _cell_length_b 6.02393017 _cell_length_c 25.71327591 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErTeBr _chemical_formula_sum 'Er2 Te2 Br2' _cell_volume 641.52837766 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.58747531 0.06872201 0.63724608 1.0 Er Er1 1 0.08747531 0.56907688 0.72843065 1.0 Te Te2 1 0.08747531 0.06908718 0.72443069 1.0 Te Te3 1 0.58747531 0.56891110 0.64121994 1.0 Br Br4 1 0.08747531 0.06890894 0.56474909 1.0 Br Br5 1 0.58747531 0.56933562 0.80099986 1.0 ",0,0,"# generated using pymatgen data_ErTeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14169900 _cell_length_b 6.02393017 _cell_length_c 25.71327591 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErTeBr _chemical_formula_sum 'Er2 Te2 Br2' _cell_volume 641.52837766 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.58747531 0.06872201 0.63724608 1.0 Er Er1 1 0.08747531 0.56907688 0.72843065 1.0 Te Te2 1 0.08747531 0.06908718 0.72443069 1.0 Te Te3 1 0.58747531 0.56891110 0.64121994 1.0 Br Br4 1 0.08747531 0.06890894 0.56474909 1.0 Br Br5 1 0.58747531 0.56933562 0.80099986 1.0 " 288,288,2dm-3440__P2H4PbO4.cif,0,0,P2H4PbO4,0,"['P', 'H', 'Pb', 'O']","# generated using pymatgen data_P2H4PbO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98758053 _cell_length_b 6.00933530 _cell_length_c 26.17806200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2H4PbO4 _chemical_formula_sum 'P4 H8 Pb2 O8' _cell_volume 941.92277137 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.24962230 0.75204482 0.41610617 1.0 P P1 1 0.25037770 0.75204482 0.58389383 1.0 P P2 1 0.75037770 0.24795618 0.58389383 1.0 P P3 1 0.74962230 0.24795618 0.41610617 1.0 H H4 1 0.61746542 0.37427712 0.61795051 1.0 H H5 1 0.38253458 0.62572388 0.38204949 1.0 H H6 1 0.11746542 0.62572388 0.61795051 1.0 H H7 1 0.88253458 0.37427712 0.38204949 1.0 H H8 1 0.11933985 0.88345992 0.38245078 1.0 H H9 1 0.38066015 0.88345992 0.61754922 1.0 H H10 1 0.61933985 0.11654008 0.38245078 1.0 H H11 1 0.88066015 0.11654008 0.61754922 1.0 Pb Pb12 1 0.25000000 0.25032873 0.50000000 1.0 Pb Pb13 1 0.75000000 0.74967127 0.50000000 1.0 O O14 1 0.09829947 0.90446936 0.55272301 1.0 O O15 1 0.40170053 0.90446936 0.44727699 1.0 O O16 1 0.59582179 0.40369856 0.44584580 1.0 O O17 1 0.09582179 0.59630144 0.44584580 1.0 O O18 1 0.90417821 0.40369856 0.55415420 1.0 O O19 1 0.40417821 0.59630144 0.55415420 1.0 O O20 1 0.90170053 0.09553064 0.44727699 1.0 O O21 1 0.59829947 0.09553064 0.55272301 1.0 ",0,0,"# generated using pymatgen data_P2H4PbO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98758053 _cell_length_b 6.00933530 _cell_length_c 26.17806200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2H4PbO4 _chemical_formula_sum 'P4 H8 Pb2 O8' _cell_volume 941.92277137 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.24962230 0.75204482 0.41610617 1.0 P P1 1 0.25037770 0.75204482 0.58389383 1.0 P P2 1 0.75037770 0.24795618 0.58389383 1.0 P P3 1 0.74962230 0.24795618 0.41610617 1.0 H H4 1 0.61746542 0.37427712 0.61795051 1.0 H H5 1 0.38253458 0.62572388 0.38204949 1.0 H H6 1 0.11746542 0.62572388 0.61795051 1.0 H H7 1 0.88253458 0.37427712 0.38204949 1.0 H H8 1 0.11933985 0.88345992 0.38245078 1.0 H H9 1 0.38066015 0.88345992 0.61754922 1.0 H H10 1 0.61933985 0.11654008 0.38245078 1.0 H H11 1 0.88066015 0.11654008 0.61754922 1.0 Pb Pb12 1 0.25000000 0.25032873 0.50000000 1.0 Pb Pb13 1 0.75000000 0.74967127 0.50000000 1.0 O O14 1 0.09829947 0.90446936 0.55272301 1.0 O O15 1 0.40170053 0.90446936 0.44727699 1.0 O O16 1 0.59582179 0.40369856 0.44584580 1.0 O O17 1 0.09582179 0.59630144 0.44584580 1.0 O O18 1 0.90417821 0.40369856 0.55415420 1.0 O O19 1 0.40417821 0.59630144 0.55415420 1.0 O O20 1 0.90170053 0.09553064 0.44727699 1.0 O O21 1 0.59829947 0.09553064 0.55272301 1.0 " 289,289,2dm-5060__NbPO5.cif,0,0,NbPO5,0,"['Nb', 'P', 'O']","# generated using pymatgen data_NbPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.42246200 _cell_length_b 6.42246200 _cell_length_c 25.89583500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPO5 _chemical_formula_sum 'Nb2 P2 O10' _cell_volume 1068.15187187 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.50000000 0.00000000 0.55357415 1.0 Nb Nb1 1 0.00000000 0.50000000 0.44642585 1.0 P P2 1 0.00000000 0.00000000 0.50000000 1.0 P P3 1 0.50000000 0.50000000 0.50000000 1.0 O O4 1 0.00000000 0.19429930 0.46543105 1.0 O O5 1 0.00000000 0.80570070 0.46543105 1.0 O O6 1 0.00000000 0.50000000 0.37987547 1.0 O O7 1 0.50000000 0.00000000 0.62012453 1.0 O O8 1 0.30570070 0.50000000 0.46543105 1.0 O O9 1 0.69429930 0.50000000 0.46543105 1.0 O O10 1 0.80570070 0.00000000 0.53456895 1.0 O O11 1 0.50000000 0.69429930 0.53456895 1.0 O O12 1 0.50000000 0.30570070 0.53456895 1.0 O O13 1 0.19429930 0.00000000 0.53456895 1.0 ",0,0,"# generated using pymatgen data_NbPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.42246200 _cell_length_b 6.42246200 _cell_length_c 25.89583500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPO5 _chemical_formula_sum 'Nb2 P2 O10' _cell_volume 1068.15187187 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.50000000 0.00000000 0.55357415 1.0 Nb Nb1 1 0.00000000 0.50000000 0.44642585 1.0 P P2 1 0.00000000 0.00000000 0.50000000 1.0 P P3 1 0.50000000 0.50000000 0.50000000 1.0 O O4 1 0.00000000 0.19429930 0.46543105 1.0 O O5 1 0.00000000 0.80570070 0.46543105 1.0 O O6 1 0.00000000 0.50000000 0.37987547 1.0 O O7 1 0.50000000 0.00000000 0.62012453 1.0 O O8 1 0.30570070 0.50000000 0.46543105 1.0 O O9 1 0.69429930 0.50000000 0.46543105 1.0 O O10 1 0.80570070 0.00000000 0.53456895 1.0 O O11 1 0.50000000 0.69429930 0.53456895 1.0 O O12 1 0.50000000 0.30570070 0.53456895 1.0 O O13 1 0.19429930 0.00000000 0.53456895 1.0 " 290,290,2dm-5474__LaMgI5.cif,0,0,LaMgI5,0,"['La', 'Mg', 'I']","# generated using pymatgen data_LaMgI5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31538405 _cell_length_b 17.34227871 _cell_length_c 25.09684843 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMgI5 _chemical_formula_sum 'La2 Mg2 I10' _cell_volume 1878.21282362 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.25000000 0.50970131 1.0 La La1 1 0.50000000 0.75000000 0.49029869 1.0 Mg Mg2 1 0.00000000 0.50000000 0.50000000 1.0 Mg Mg3 1 0.00000000 0.00000000 0.50000000 1.0 I I4 1 0.00000000 0.35627936 0.43972265 1.0 I I5 1 0.00000000 0.14372064 0.43972265 1.0 I I6 1 0.50000000 0.43419199 0.56524866 1.0 I I7 1 0.00000000 0.75000000 0.39898708 1.0 I I8 1 0.50000000 0.06580801 0.56524866 1.0 I I9 1 0.50000000 0.93419199 0.43475134 1.0 I I10 1 0.50000000 0.56580801 0.43475134 1.0 I I11 1 0.00000000 0.25000000 0.60101292 1.0 I I12 1 0.00000000 0.85627936 0.56027735 1.0 I I13 1 0.00000000 0.64372064 0.56027735 1.0 ",0,0,"# generated using pymatgen data_LaMgI5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31538405 _cell_length_b 17.34227871 _cell_length_c 25.09684843 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMgI5 _chemical_formula_sum 'La2 Mg2 I10' _cell_volume 1878.21282362 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.25000000 0.50970131 1.0 La La1 1 0.50000000 0.75000000 0.49029869 1.0 Mg Mg2 1 0.00000000 0.50000000 0.50000000 1.0 Mg Mg3 1 0.00000000 0.00000000 0.50000000 1.0 I I4 1 0.00000000 0.35627936 0.43972265 1.0 I I5 1 0.00000000 0.14372064 0.43972265 1.0 I I6 1 0.50000000 0.43419199 0.56524866 1.0 I I7 1 0.00000000 0.75000000 0.39898708 1.0 I I8 1 0.50000000 0.06580801 0.56524866 1.0 I I9 1 0.50000000 0.93419199 0.43475134 1.0 I I10 1 0.50000000 0.56580801 0.43475134 1.0 I I11 1 0.00000000 0.25000000 0.60101292 1.0 I I12 1 0.00000000 0.85627936 0.56027735 1.0 I I13 1 0.00000000 0.64372064 0.56027735 1.0 " 291,291,2dm-441__TbF3.cif,0,0,TbF3,0,"['Tb', 'F']","# generated using pymatgen data_TbF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43389599 _cell_length_b 6.94909968 _cell_length_c 23.98067100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbF3 _chemical_formula_sum 'Tb2 F6' _cell_volume 572.23841462 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.50000000 0.54579969 1.0 Tb Tb1 1 0.50000000 0.00000000 0.55786031 1.0 F F2 1 0.50000000 0.68236530 0.58801071 1.0 F F3 1 0.00000000 0.81763470 0.51565029 1.0 F F4 1 0.00000000 0.00000000 0.61531019 1.0 F F5 1 0.50000000 0.50000000 0.48835081 1.0 F F6 1 0.50000000 0.31763470 0.58801071 1.0 F F7 1 0.00000000 0.18236530 0.51565029 1.0 ",0,0,"# generated using pymatgen data_TbF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43389599 _cell_length_b 6.94909968 _cell_length_c 23.98067100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbF3 _chemical_formula_sum 'Tb2 F6' _cell_volume 572.23841462 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.50000000 0.54579969 1.0 Tb Tb1 1 0.50000000 0.00000000 0.55786031 1.0 F F2 1 0.50000000 0.68236530 0.58801071 1.0 F F3 1 0.00000000 0.81763470 0.51565029 1.0 F F4 1 0.00000000 0.00000000 0.61531019 1.0 F F5 1 0.50000000 0.50000000 0.48835081 1.0 F F6 1 0.50000000 0.31763470 0.58801071 1.0 F F7 1 0.00000000 0.18236530 0.51565029 1.0 " 292,292,2dm-3699__SmBr3.cif,0,0,SmBr3,0,"['Sm', 'Br']","# generated using pymatgen data_SmBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02620029 _cell_length_b 9.15288912 _cell_length_c 24.38451335 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmBr3 _chemical_formula_sum 'Sm2 Br6' _cell_volume 898.60259765 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.50000000 0.00000000 0.50523313 1.0 Sm Sm1 1 0.00000000 0.50000000 0.49476687 1.0 Br Br2 1 0.00000000 0.18290026 0.44519430 1.0 Br Br3 1 0.50000000 0.31709974 0.55480570 1.0 Br Br4 1 0.50000000 0.50000000 0.41076877 1.0 Br Br5 1 0.00000000 0.00000000 0.58923123 1.0 Br Br6 1 0.00000000 0.81709974 0.44519430 1.0 Br Br7 1 0.50000000 0.68290026 0.55480570 1.0 ",0,0,"# generated using pymatgen data_SmBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02620029 _cell_length_b 9.15288912 _cell_length_c 24.38451335 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmBr3 _chemical_formula_sum 'Sm2 Br6' _cell_volume 898.60259765 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.50000000 0.00000000 0.50523313 1.0 Sm Sm1 1 0.00000000 0.50000000 0.49476687 1.0 Br Br2 1 0.00000000 0.18290026 0.44519430 1.0 Br Br3 1 0.50000000 0.31709974 0.55480570 1.0 Br Br4 1 0.50000000 0.50000000 0.41076877 1.0 Br Br5 1 0.00000000 0.00000000 0.58923123 1.0 Br Br6 1 0.00000000 0.81709974 0.44519430 1.0 Br Br7 1 0.50000000 0.68290026 0.55480570 1.0 " 293,293,2dm-5240__AsPO4.cif,0,0,AsPO4,0,"['As', 'P', 'O']","# generated using pymatgen data_AsPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10707674 _cell_length_b 7.64343084 _cell_length_c 25.40590300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsPO4 _chemical_formula_sum 'As2 P2 O8' _cell_volume 991.73435864 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.67757344 0.49341218 1.0 As As1 1 0.50000000 0.17757344 0.50658782 1.0 P P2 1 0.00000000 0.31115539 0.44688718 1.0 P P3 1 0.50000000 0.81115539 0.55311282 1.0 O O4 1 0.00000000 0.40163036 0.39612464 1.0 O O5 1 0.50000000 0.90163036 0.60387536 1.0 O O6 1 0.00000000 0.43825777 0.49734793 1.0 O O7 1 0.50000000 0.93825777 0.50265207 1.0 O O8 1 0.25888506 0.68500253 0.54254187 1.0 O O9 1 0.24111494 0.18500253 0.45745813 1.0 O O10 1 0.74111494 0.68500253 0.54254187 1.0 O O11 1 0.75888506 0.18500253 0.45745813 1.0 ",0,0,"# generated using pymatgen data_AsPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10707674 _cell_length_b 7.64343084 _cell_length_c 25.40590300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsPO4 _chemical_formula_sum 'As2 P2 O8' _cell_volume 991.73435864 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.67757344 0.49341218 1.0 As As1 1 0.50000000 0.17757344 0.50658782 1.0 P P2 1 0.00000000 0.31115539 0.44688718 1.0 P P3 1 0.50000000 0.81115539 0.55311282 1.0 O O4 1 0.00000000 0.40163036 0.39612464 1.0 O O5 1 0.50000000 0.90163036 0.60387536 1.0 O O6 1 0.00000000 0.43825777 0.49734793 1.0 O O7 1 0.50000000 0.93825777 0.50265207 1.0 O O8 1 0.25888506 0.68500253 0.54254187 1.0 O O9 1 0.24111494 0.18500253 0.45745813 1.0 O O10 1 0.74111494 0.68500253 0.54254187 1.0 O O11 1 0.75888506 0.18500253 0.45745813 1.0 " 294,294,2dm-3809__HfS3.cif,0,0,HfS3,0,"['Hf', 'S']","# generated using pymatgen data_HfS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60243733 _cell_length_b 5.13713448 _cell_length_c 25.89158700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfS3 _chemical_formula_sum 'Hf2 S6' _cell_volume 479.15501731 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.75000000 0.70884939 0.44668908 1.0 Hf Hf1 1 0.25000000 0.20848961 0.55331092 1.0 S S2 1 0.75000000 0.41353461 0.61330734 1.0 S S3 1 0.25000000 0.50380439 0.38669266 1.0 S S4 1 0.25000000 0.70872757 0.51852014 1.0 S S5 1 0.75000000 0.20861143 0.48147986 1.0 S S6 1 0.25000000 0.91190491 0.38623951 1.0 S S7 1 0.75000000 0.00543409 0.61376049 1.0 ",0,0,"# generated using pymatgen data_HfS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60243733 _cell_length_b 5.13713448 _cell_length_c 25.89158700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfS3 _chemical_formula_sum 'Hf2 S6' _cell_volume 479.15501731 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.75000000 0.70884939 0.44668908 1.0 Hf Hf1 1 0.25000000 0.20848961 0.55331092 1.0 S S2 1 0.75000000 0.41353461 0.61330734 1.0 S S3 1 0.25000000 0.50380439 0.38669266 1.0 S S4 1 0.25000000 0.70872757 0.51852014 1.0 S S5 1 0.75000000 0.20861143 0.48147986 1.0 S S6 1 0.25000000 0.91190491 0.38623951 1.0 S S7 1 0.75000000 0.00543409 0.61376049 1.0 " 295,295,2dm-5904__BaY3Cl11.cif,0,0,BaY3Cl11,0,"['Ba', 'Y', 'Cl']","# generated using pymatgen data_BaY3Cl11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27050859 _cell_length_b 10.20061087 _cell_length_c 61.77525091 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaY3Cl11 _chemical_formula_sum 'Ba2 Y6 Cl22' _cell_volume 3321.18619514 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.25000000 0.34365235 1.0 Ba Ba1 1 0.00000000 0.75000000 0.65634765 1.0 Y Y2 1 0.00000000 0.49899668 0.58180271 1.0 Y Y3 1 0.00000000 0.00100332 0.58180271 1.0 Y Y4 1 0.00000000 0.50000000 0.50000000 1.0 Y Y5 1 0.00000000 0.00000000 0.50000000 1.0 Y Y6 1 0.00000000 0.50100332 0.41819729 1.0 Y Y7 1 0.00000000 0.99899668 0.41819729 1.0 Cl Cl8 1 0.50000000 0.25000000 0.32159310 1.0 Cl Cl9 1 0.00000000 0.54054105 0.62384446 1.0 Cl Cl10 1 0.00000000 0.95945895 0.62384446 1.0 Cl Cl11 1 0.00000000 0.25000000 0.59341665 1.0 Cl Cl12 1 0.50000000 0.50592899 0.58120277 1.0 Cl Cl13 1 0.50000000 0.99407101 0.58120277 1.0 Cl Cl14 1 0.00000000 0.75000000 0.57106364 1.0 Cl Cl15 1 0.00000000 0.42388539 0.54083190 1.0 Cl Cl16 1 0.00000000 0.07611461 0.54083190 1.0 Cl Cl17 1 0.00000000 0.75000000 0.51252252 1.0 Cl Cl18 1 0.50000000 0.50000000 0.50000000 1.0 Cl Cl19 1 0.50000000 0.00000000 0.50000000 1.0 Cl Cl20 1 0.00000000 0.25000000 0.48747748 1.0 Cl Cl21 1 0.00000000 0.57611461 0.45916810 1.0 Cl Cl22 1 0.00000000 0.92388539 0.45916810 1.0 Cl Cl23 1 0.00000000 0.25000000 0.42893636 1.0 Cl Cl24 1 0.50000000 0.49407101 0.41879723 1.0 Cl Cl25 1 0.50000000 0.00592899 0.41879723 1.0 Cl Cl26 1 0.00000000 0.75000000 0.40658335 1.0 Cl Cl27 1 0.00000000 0.45945895 0.37615554 1.0 Cl Cl28 1 0.00000000 0.04054105 0.37615554 1.0 Cl Cl29 1 0.50000000 0.75000000 0.67840690 1.0 ",0,0,"# generated using pymatgen data_BaY3Cl11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27050859 _cell_length_b 10.20061087 _cell_length_c 61.77525091 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaY3Cl11 _chemical_formula_sum 'Ba2 Y6 Cl22' _cell_volume 3321.18619514 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.25000000 0.34365235 1.0 Ba Ba1 1 0.00000000 0.75000000 0.65634765 1.0 Y Y2 1 0.00000000 0.49899668 0.58180271 1.0 Y Y3 1 0.00000000 0.00100332 0.58180271 1.0 Y Y4 1 0.00000000 0.50000000 0.50000000 1.0 Y Y5 1 0.00000000 0.00000000 0.50000000 1.0 Y Y6 1 0.00000000 0.50100332 0.41819729 1.0 Y Y7 1 0.00000000 0.99899668 0.41819729 1.0 Cl Cl8 1 0.50000000 0.25000000 0.32159310 1.0 Cl Cl9 1 0.00000000 0.54054105 0.62384446 1.0 Cl Cl10 1 0.00000000 0.95945895 0.62384446 1.0 Cl Cl11 1 0.00000000 0.25000000 0.59341665 1.0 Cl Cl12 1 0.50000000 0.50592899 0.58120277 1.0 Cl Cl13 1 0.50000000 0.99407101 0.58120277 1.0 Cl Cl14 1 0.00000000 0.75000000 0.57106364 1.0 Cl Cl15 1 0.00000000 0.42388539 0.54083190 1.0 Cl Cl16 1 0.00000000 0.07611461 0.54083190 1.0 Cl Cl17 1 0.00000000 0.75000000 0.51252252 1.0 Cl Cl18 1 0.50000000 0.50000000 0.50000000 1.0 Cl Cl19 1 0.50000000 0.00000000 0.50000000 1.0 Cl Cl20 1 0.00000000 0.25000000 0.48747748 1.0 Cl Cl21 1 0.00000000 0.57611461 0.45916810 1.0 Cl Cl22 1 0.00000000 0.92388539 0.45916810 1.0 Cl Cl23 1 0.00000000 0.25000000 0.42893636 1.0 Cl Cl24 1 0.50000000 0.49407101 0.41879723 1.0 Cl Cl25 1 0.50000000 0.00592899 0.41879723 1.0 Cl Cl26 1 0.00000000 0.75000000 0.40658335 1.0 Cl Cl27 1 0.00000000 0.45945895 0.37615554 1.0 Cl Cl28 1 0.00000000 0.04054105 0.37615554 1.0 Cl Cl29 1 0.50000000 0.75000000 0.67840690 1.0 " 296,296,2dm-3654__SnS.cif,0,0,SnS,0,"['Sn', 'S']","# generated using pymatgen data_SnS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05176975 _cell_length_b 4.29005408 _cell_length_c 22.94418200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnS _chemical_formula_sum 'Sn2 S2' _cell_volume 398.82291513 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.38580252 0.43566910 1.0 Sn Sn1 1 0.50000000 0.88580252 0.56433090 1.0 S S2 1 0.50000000 0.96830648 0.45219045 1.0 S S3 1 0.00000000 0.46830648 0.54780955 1.0 ",0,0,"# generated using pymatgen data_SnS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05176975 _cell_length_b 4.29005408 _cell_length_c 22.94418200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnS _chemical_formula_sum 'Sn2 S2' _cell_volume 398.82291513 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.38580252 0.43566910 1.0 Sn Sn1 1 0.50000000 0.88580252 0.56433090 1.0 S S2 1 0.50000000 0.96830648 0.45219045 1.0 S S3 1 0.00000000 0.46830648 0.54780955 1.0 " 297,297,2dm-3710__BiIO.cif,0,0,BiIO,0,"['Bi', 'I', 'O']","# generated using pymatgen data_BiIO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01931465 _cell_length_b 4.01931465 _cell_length_c 26.22199200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiIO _chemical_formula_sum 'Bi2 I2 O2' _cell_volume 423.61340305 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.00000000 0.50000000 0.54743781 1.0 Bi Bi1 1 0.50000000 0.00000000 0.45256219 1.0 I I2 1 0.50000000 0.00000000 0.61851354 1.0 I I3 1 0.00000000 0.50000000 0.38148646 1.0 O O4 1 0.50000000 0.50000000 0.50000000 1.0 O O5 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_BiIO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01931465 _cell_length_b 4.01931465 _cell_length_c 26.22199200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiIO _chemical_formula_sum 'Bi2 I2 O2' _cell_volume 423.61340305 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.00000000 0.50000000 0.54743781 1.0 Bi Bi1 1 0.50000000 0.00000000 0.45256219 1.0 I I2 1 0.50000000 0.00000000 0.61851354 1.0 I I3 1 0.00000000 0.50000000 0.38148646 1.0 O O4 1 0.50000000 0.50000000 0.50000000 1.0 O O5 1 0.00000000 0.00000000 0.50000000 1.0 " 298,298,2dm-3669__PbO.cif,0,0,PbO,0,"['Pb', 'O']","# generated using pymatgen data_PbO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77494451 _cell_length_b 5.59387314 _cell_length_c 22.71964600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbO _chemical_formula_sum 'Pb4 O4' _cell_volume 606.85160134 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.75000000 0.51190358 0.43958747 1.0 Pb Pb1 1 0.25000000 0.48809642 0.56041253 1.0 Pb Pb2 1 0.75000000 0.01190358 0.56041253 1.0 Pb Pb3 1 0.25000000 0.98809642 0.43958747 1.0 O O4 1 0.75000000 0.40922174 0.53537467 1.0 O O5 1 0.25000000 0.59077826 0.46462533 1.0 O O6 1 0.75000000 0.90922174 0.46462533 1.0 O O7 1 0.25000000 0.09077826 0.53537467 1.0 ",0,0,"# generated using pymatgen data_PbO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77494451 _cell_length_b 5.59387314 _cell_length_c 22.71964600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbO _chemical_formula_sum 'Pb4 O4' _cell_volume 606.85160134 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.75000000 0.51190358 0.43958747 1.0 Pb Pb1 1 0.25000000 0.48809642 0.56041253 1.0 Pb Pb2 1 0.75000000 0.01190358 0.56041253 1.0 Pb Pb3 1 0.25000000 0.98809642 0.43958747 1.0 O O4 1 0.75000000 0.40922174 0.53537467 1.0 O O5 1 0.25000000 0.59077826 0.46462533 1.0 O O6 1 0.75000000 0.90922174 0.46462533 1.0 O O7 1 0.25000000 0.09077826 0.53537467 1.0 " 299,299,2dm-1506__TlAs5.cif,0,0,TlAs5,0,"['Tl', 'As']","# generated using pymatgen data_TlAs5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07330676 _cell_length_b 13.02808498 _cell_length_c 26.80686100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlAs5 _chemical_formula_sum 'Tl4 As20' _cell_volume 2470.29624619 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.00000000 0.35051230 0.13035328 1.0 Tl Tl1 1 0.00000000 0.85051230 0.86964672 1.0 Tl Tl2 1 0.50000000 0.48885623 0.92738166 1.0 Tl Tl3 1 0.50000000 0.98885623 0.07261834 1.0 As As4 1 0.00000000 0.03351306 0.04519070 1.0 As As5 1 0.00000000 0.53351306 0.95480930 1.0 As As6 1 0.00000000 0.21816075 0.03722794 1.0 As As7 1 0.00000000 0.71816075 0.96277206 1.0 As As8 1 0.74899276 0.61492174 0.08080387 1.0 As As9 1 0.25100724 0.11492174 0.91919613 1.0 As As10 1 0.25100724 0.61492174 0.08080387 1.0 As As11 1 0.74899276 0.11492174 0.91919613 1.0 As As12 1 0.75155727 0.76864958 0.02349497 1.0 As As13 1 0.24844273 0.26864958 0.97650503 1.0 As As14 1 0.24844273 0.76864958 0.02349497 1.0 As As15 1 0.75155727 0.26864958 0.97650503 1.0 As As16 1 0.50000000 0.72075229 0.96261066 1.0 As As17 1 0.50000000 0.22075229 0.03738934 1.0 As As18 1 0.50000000 0.86039207 0.90124696 1.0 As As19 1 0.50000000 0.36039207 0.09875304 1.0 As As20 1 0.50000000 0.00718621 0.95888393 1.0 As As21 1 0.50000000 0.50718621 0.04111607 1.0 As As22 1 0.00000000 0.50518443 0.04447988 1.0 As As23 1 0.00000000 0.00518443 0.95552012 1.0 ",0,0,"# generated using pymatgen data_TlAs5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07330676 _cell_length_b 13.02808498 _cell_length_c 26.80686100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlAs5 _chemical_formula_sum 'Tl4 As20' _cell_volume 2470.29624619 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.00000000 0.35051230 0.13035328 1.0 Tl Tl1 1 0.00000000 0.85051230 0.86964672 1.0 Tl Tl2 1 0.50000000 0.48885623 0.92738166 1.0 Tl Tl3 1 0.50000000 0.98885623 0.07261834 1.0 As As4 1 0.00000000 0.03351306 0.04519070 1.0 As As5 1 0.00000000 0.53351306 0.95480930 1.0 As As6 1 0.00000000 0.21816075 0.03722794 1.0 As As7 1 0.00000000 0.71816075 0.96277206 1.0 As As8 1 0.74899276 0.61492174 0.08080387 1.0 As As9 1 0.25100724 0.11492174 0.91919613 1.0 As As10 1 0.25100724 0.61492174 0.08080387 1.0 As As11 1 0.74899276 0.11492174 0.91919613 1.0 As As12 1 0.75155727 0.76864958 0.02349497 1.0 As As13 1 0.24844273 0.26864958 0.97650503 1.0 As As14 1 0.24844273 0.76864958 0.02349497 1.0 As As15 1 0.75155727 0.26864958 0.97650503 1.0 As As16 1 0.50000000 0.72075229 0.96261066 1.0 As As17 1 0.50000000 0.22075229 0.03738934 1.0 As As18 1 0.50000000 0.86039207 0.90124696 1.0 As As19 1 0.50000000 0.36039207 0.09875304 1.0 As As20 1 0.50000000 0.00718621 0.95888393 1.0 As As21 1 0.50000000 0.50718621 0.04111607 1.0 As As22 1 0.00000000 0.50518443 0.04447988 1.0 As As23 1 0.00000000 0.00518443 0.95552012 1.0 " 300,300,loop_06__loop06_rank06__eval_gen_loop_06_part101__sample_0104.cif,0,0,ScSCl,0,"['Sc', 'S', 'Cl']","# generated using pymatgen data_ScSCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65143065 _cell_length_b 5.07389015 _cell_length_c 25.71082878 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSCl _chemical_formula_sum 'Sc2 S2 Cl2' _cell_volume 476.34344517 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.28352075 0.64417911 0.53132703 1.0 Sc Sc1 1 0.78349477 0.14417911 0.61227963 1.0 S S2 1 0.78315730 0.64417911 0.60183590 1.0 S S3 1 0.28330139 0.14417911 0.54179446 1.0 Cl Cl4 1 0.28343860 0.14417911 0.67888525 1.0 Cl Cl5 1 0.78355045 0.64417911 0.46471006 1.0 ",0,0,"# generated using pymatgen data_ScSCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65143065 _cell_length_b 5.07389015 _cell_length_c 25.71082878 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSCl _chemical_formula_sum 'Sc2 S2 Cl2' _cell_volume 476.34344517 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.28352075 0.64417911 0.53132703 1.0 Sc Sc1 1 0.78349477 0.14417911 0.61227963 1.0 S S2 1 0.78315730 0.64417911 0.60183590 1.0 S S3 1 0.28330139 0.14417911 0.54179446 1.0 Cl Cl4 1 0.28343860 0.14417911 0.67888525 1.0 Cl Cl5 1 0.78355045 0.64417911 0.46471006 1.0 " 301,301,2dm-5304__NaHO.cif,0,0,NaHO,0,"['Na', 'H', 'O']","# generated using pymatgen data_NaHO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35074804 _cell_length_b 3.40609060 _cell_length_c 24.49750500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHO _chemical_formula_sum 'Na2 H2 O2' _cell_volume 279.58883404 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.81738498 0.68362387 0.54085191 1.0 Na Na1 1 0.31738498 0.17920713 0.45914809 1.0 H H2 1 0.87508890 0.69029834 0.40750006 1.0 H H3 1 0.37508890 0.17253266 0.59249994 1.0 O O4 1 0.80748712 0.67714812 0.44613153 1.0 O O5 1 0.30748712 0.18568288 0.55386847 1.0 ",0,0,"# generated using pymatgen data_NaHO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35074804 _cell_length_b 3.40609060 _cell_length_c 24.49750500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHO _chemical_formula_sum 'Na2 H2 O2' _cell_volume 279.58883404 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.81738498 0.68362387 0.54085191 1.0 Na Na1 1 0.31738498 0.17920713 0.45914809 1.0 H H2 1 0.87508890 0.69029834 0.40750006 1.0 H H3 1 0.37508890 0.17253266 0.59249994 1.0 O O4 1 0.80748712 0.67714812 0.44613153 1.0 O O5 1 0.30748712 0.18568288 0.55386847 1.0 " 302,302,loop_05__loop05_bg0p2_rank18__part049__sample_0768.cif,0,0,SmClF2,0,"['Sm', 'Cl', 'F']","# generated using pymatgen data_SmClF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67323161 _cell_length_b 7.10138911 _cell_length_c 24.54507446 _cell_angle_alpha 90.01001239 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmClF2 _chemical_formula_sum 'Sm2 Cl2 F4' _cell_volume 640.25941000 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.34852499 0.17796062 0.12145706 1.0 Sm Sm1 1 0.84852499 0.67800230 0.13184792 1.0 Cl Cl2 1 0.34852499 0.67796061 0.21407689 1.0 Cl Cl3 1 0.84852499 0.17767164 0.03919861 1.0 F F4 1 0.84852499 0.00167672 0.15743641 1.0 F F5 1 0.34852499 0.85416714 0.09581719 1.0 F F6 1 0.84852499 0.35428130 0.15747982 1.0 F F7 1 0.34852499 0.50162241 0.09586118 1.0 ",0,0,"# generated using pymatgen data_SmClF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67323161 _cell_length_b 7.10138911 _cell_length_c 24.54507446 _cell_angle_alpha 90.01001239 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmClF2 _chemical_formula_sum 'Sm2 Cl2 F4' _cell_volume 640.25941000 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.34852499 0.17796062 0.12145706 1.0 Sm Sm1 1 0.84852499 0.67800230 0.13184792 1.0 Cl Cl2 1 0.34852499 0.67796061 0.21407689 1.0 Cl Cl3 1 0.84852499 0.17767164 0.03919861 1.0 F F4 1 0.84852499 0.00167672 0.15743641 1.0 F F5 1 0.34852499 0.85416714 0.09581719 1.0 F F6 1 0.84852499 0.35428130 0.15747982 1.0 F F7 1 0.34852499 0.50162241 0.09586118 1.0 " 303,303,2dm-4104__LaPb6BrO7.cif,0,0,LaPb6BrO7,0,"['La', 'Pb', 'Br', 'O']","# generated using pymatgen data_LaPb6BrO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.17727704 _cell_length_b 9.57664349 _cell_length_c 27.45529528 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaPb6BrO7 _chemical_formula_sum 'La2 Pb12 Br2 O14' _cell_volume 2150.04797522 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.00000000 0.50000000 1.0 La La1 1 0.00000000 0.00000000 0.50000000 1.0 Pb Pb2 1 0.25000000 0.29485871 0.56088513 1.0 Pb Pb3 1 0.75000000 0.29485871 0.43911487 1.0 Pb Pb4 1 0.75000000 0.70514129 0.43911487 1.0 Pb Pb5 1 0.25000000 0.70514129 0.56088513 1.0 Pb Pb6 1 0.25000000 0.75447040 0.42048105 1.0 Pb Pb7 1 0.98436398 0.00000000 0.36197560 1.0 Pb Pb8 1 0.51563602 0.00000000 0.36197560 1.0 Pb Pb9 1 0.25000000 0.24552960 0.42048105 1.0 Pb Pb10 1 0.48436398 0.00000000 0.63802440 1.0 Pb Pb11 1 0.75000000 0.24552960 0.57951895 1.0 Pb Pb12 1 0.01563602 0.00000000 0.63802440 1.0 Pb Pb13 1 0.75000000 0.75447040 0.57951895 1.0 Br Br14 1 0.50000000 0.50000000 0.50000000 1.0 Br Br15 1 0.00000000 0.50000000 0.50000000 1.0 O O16 1 0.25000000 0.15519631 0.49422229 1.0 O O17 1 0.47077712 0.84752597 0.57834918 1.0 O O18 1 0.02922288 0.84752597 0.57834918 1.0 O O19 1 0.75000000 0.84480369 0.50577771 1.0 O O20 1 0.47077712 0.15247403 0.57834918 1.0 O O21 1 0.25000000 0.00000000 0.38327289 1.0 O O22 1 0.52922288 0.15247403 0.42165082 1.0 O O23 1 0.75000000 0.15519631 0.50577771 1.0 O O24 1 0.25000000 0.84480369 0.49422229 1.0 O O25 1 0.02922288 0.15247403 0.57834918 1.0 O O26 1 0.97077712 0.15247403 0.42165082 1.0 O O27 1 0.97077712 0.84752597 0.42165082 1.0 O O28 1 0.75000000 0.00000000 0.61672711 1.0 O O29 1 0.52922288 0.84752597 0.42165082 1.0 ",0,0,"# generated using pymatgen data_LaPb6BrO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.17727704 _cell_length_b 9.57664349 _cell_length_c 27.45529528 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaPb6BrO7 _chemical_formula_sum 'La2 Pb12 Br2 O14' _cell_volume 2150.04797522 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.00000000 0.50000000 1.0 La La1 1 0.00000000 0.00000000 0.50000000 1.0 Pb Pb2 1 0.25000000 0.29485871 0.56088513 1.0 Pb Pb3 1 0.75000000 0.29485871 0.43911487 1.0 Pb Pb4 1 0.75000000 0.70514129 0.43911487 1.0 Pb Pb5 1 0.25000000 0.70514129 0.56088513 1.0 Pb Pb6 1 0.25000000 0.75447040 0.42048105 1.0 Pb Pb7 1 0.98436398 0.00000000 0.36197560 1.0 Pb Pb8 1 0.51563602 0.00000000 0.36197560 1.0 Pb Pb9 1 0.25000000 0.24552960 0.42048105 1.0 Pb Pb10 1 0.48436398 0.00000000 0.63802440 1.0 Pb Pb11 1 0.75000000 0.24552960 0.57951895 1.0 Pb Pb12 1 0.01563602 0.00000000 0.63802440 1.0 Pb Pb13 1 0.75000000 0.75447040 0.57951895 1.0 Br Br14 1 0.50000000 0.50000000 0.50000000 1.0 Br Br15 1 0.00000000 0.50000000 0.50000000 1.0 O O16 1 0.25000000 0.15519631 0.49422229 1.0 O O17 1 0.47077712 0.84752597 0.57834918 1.0 O O18 1 0.02922288 0.84752597 0.57834918 1.0 O O19 1 0.75000000 0.84480369 0.50577771 1.0 O O20 1 0.47077712 0.15247403 0.57834918 1.0 O O21 1 0.25000000 0.00000000 0.38327289 1.0 O O22 1 0.52922288 0.15247403 0.42165082 1.0 O O23 1 0.75000000 0.15519631 0.50577771 1.0 O O24 1 0.25000000 0.84480369 0.49422229 1.0 O O25 1 0.02922288 0.15247403 0.57834918 1.0 O O26 1 0.97077712 0.15247403 0.42165082 1.0 O O27 1 0.97077712 0.84752597 0.42165082 1.0 O O28 1 0.75000000 0.00000000 0.61672711 1.0 O O29 1 0.52922288 0.84752597 0.42165082 1.0 " 304,304,2dm-6194__LiI.cif,0,0,LiI,0,"['Li', 'I']","# generated using pymatgen data_LiI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02917319 _cell_length_b 4.02917319 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiI _chemical_formula_sum 'Li1 I1' _cell_volume 324.68473190 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1.0 I I1 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_LiI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02917319 _cell_length_b 4.02917319 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiI _chemical_formula_sum 'Li1 I1' _cell_volume 324.68473190 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1.0 I I1 1 0.00000000 0.00000000 0.50000000 1.0 " 305,305,2dm-686__SmI3.cif,0,0,SmI3,0,"['Sm', 'I']","# generated using pymatgen data_SmI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24666147 _cell_length_b 9.98409152 _cell_length_c 24.34835500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmI3 _chemical_formula_sum 'Sm2 I6' _cell_volume 1032.34728592 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.50000000 0.59221591 1.0 Sm Sm1 1 0.50000000 0.00000000 0.58354909 1.0 I I2 1 0.50000000 0.31667945 0.52736836 1.0 I I3 1 0.00000000 0.18332055 0.64839664 1.0 I I4 1 0.00000000 0.00000000 0.49040796 1.0 I I5 1 0.50000000 0.50000000 0.68535704 1.0 I I6 1 0.50000000 0.68332055 0.52736836 1.0 I I7 1 0.00000000 0.81667945 0.64839664 1.0 ",0,0,"# generated using pymatgen data_SmI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24666147 _cell_length_b 9.98409152 _cell_length_c 24.34835500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmI3 _chemical_formula_sum 'Sm2 I6' _cell_volume 1032.34728592 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.50000000 0.59221591 1.0 Sm Sm1 1 0.50000000 0.00000000 0.58354909 1.0 I I2 1 0.50000000 0.31667945 0.52736836 1.0 I I3 1 0.00000000 0.18332055 0.64839664 1.0 I I4 1 0.00000000 0.00000000 0.49040796 1.0 I I5 1 0.50000000 0.50000000 0.68535704 1.0 I I6 1 0.50000000 0.68332055 0.52736836 1.0 I I7 1 0.00000000 0.81667945 0.64839664 1.0 " 306,306,2dm-6264__KBr.cif,0,0,KBr,0,"['K', 'Br']","# generated using pymatgen data_KBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52517236 _cell_length_b 4.52517236 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBr _chemical_formula_sum 'K1 Br1' _cell_volume 409.54369775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1.0 Br Br1 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_KBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52517236 _cell_length_b 4.52517236 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBr _chemical_formula_sum 'K1 Br1' _cell_volume 409.54369775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1.0 Br Br1 1 0.00000000 0.00000000 0.50000000 1.0 " 307,307,2dm-846__GaBr.cif,0,0,GaBr,0,"['Ga', 'Br']","# generated using pymatgen data_GaBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22526334 _cell_length_b 4.22526334 _cell_length_c 22.48503400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaBr _chemical_formula_sum 'Ga1 Br1' _cell_volume 401.42194582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.34704692 1.0 Br Br1 1 0.00000000 0.00000000 0.24291708 1.0 ",0,0,"# generated using pymatgen data_GaBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22526334 _cell_length_b 4.22526334 _cell_length_c 22.48503400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaBr _chemical_formula_sum 'Ga1 Br1' _cell_volume 401.42194582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.34704692 1.0 Br Br1 1 0.00000000 0.00000000 0.24291708 1.0 " 308,308,round_00_bootstrap__inv_260417_orth_s90_r07_p74_s0249.cif,0,0,Na3BiO4,0,"['Na', 'Bi', 'O']","# generated using pymatgen data_Na3BiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51867490 _cell_length_b 7.98774657 _cell_length_c 24.20241165 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.98719964 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3BiO4 _chemical_formula_sum 'Na6 Bi2 O8' _cell_volume 873.56254876 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.17671936 0.10919394 0.52324398 1.0 Na Na1 1 0.17643038 0.37013629 0.38569276 1.0 Na Na2 1 0.67665849 0.34809346 0.56441305 1.0 Na Na3 1 0.17654920 0.84822476 0.38575122 1.0 Na Na4 1 0.67658259 0.60916188 0.42679118 1.0 Na Na5 1 0.67658364 0.86998700 0.56418130 1.0 Bi Bi6 1 0.67668050 0.10914443 0.42579623 1.0 Bi Bi7 1 0.17643481 0.60875937 0.52423314 1.0 O O8 1 0.67652020 0.33258461 0.38553532 1.0 O O9 1 0.17665248 0.10922531 0.42642330 1.0 O O10 1 0.17662069 0.83246105 0.56435441 1.0 O O11 1 0.17663801 0.60911505 0.43960533 1.0 O O12 1 0.67655307 0.88556958 0.38556416 1.0 O O13 1 0.67675130 0.10922309 0.51040946 1.0 O O14 1 0.67672331 0.60887142 0.52360153 1.0 O O15 1 0.17669196 0.38550561 0.56460548 1.0 ",0,0,"# generated using pymatgen data_Na3BiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51867490 _cell_length_b 7.98774657 _cell_length_c 24.20241165 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.98719964 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3BiO4 _chemical_formula_sum 'Na6 Bi2 O8' _cell_volume 873.56254876 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.17671936 0.10919394 0.52324398 1.0 Na Na1 1 0.17643038 0.37013629 0.38569276 1.0 Na Na2 1 0.67665849 0.34809346 0.56441305 1.0 Na Na3 1 0.17654920 0.84822476 0.38575122 1.0 Na Na4 1 0.67658259 0.60916188 0.42679118 1.0 Na Na5 1 0.67658364 0.86998700 0.56418130 1.0 Bi Bi6 1 0.67668050 0.10914443 0.42579623 1.0 Bi Bi7 1 0.17643481 0.60875937 0.52423314 1.0 O O8 1 0.67652020 0.33258461 0.38553532 1.0 O O9 1 0.17665248 0.10922531 0.42642330 1.0 O O10 1 0.17662069 0.83246105 0.56435441 1.0 O O11 1 0.17663801 0.60911505 0.43960533 1.0 O O12 1 0.67655307 0.88556958 0.38556416 1.0 O O13 1 0.67675130 0.10922309 0.51040946 1.0 O O14 1 0.67672331 0.60887142 0.52360153 1.0 O O15 1 0.17669196 0.38550561 0.56460548 1.0 " 309,309,2dm-453__NdCl3.cif,0,0,NdCl3,0,"['Nd', 'Cl']","# generated using pymatgen data_NdCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96713002 _cell_length_b 8.65605207 _cell_length_c 24.38892900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdCl3 _chemical_formula_sum 'Nd2 Cl6' _cell_volume 837.50811548 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.50000000 0.59548001 1.0 Nd Nd1 1 0.00000000 0.00000000 0.58370699 1.0 Cl Cl2 1 0.00000000 0.31662752 0.53877768 1.0 Cl Cl3 1 0.50000000 0.18337248 0.64041032 1.0 Cl Cl4 1 0.50000000 0.00000000 0.50565189 1.0 Cl Cl5 1 0.00000000 0.50000000 0.67353611 1.0 Cl Cl6 1 0.00000000 0.68337248 0.53877768 1.0 Cl Cl7 1 0.50000000 0.81662752 0.64041032 1.0 ",0,0,"# generated using pymatgen data_NdCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96713002 _cell_length_b 8.65605207 _cell_length_c 24.38892900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdCl3 _chemical_formula_sum 'Nd2 Cl6' _cell_volume 837.50811548 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.50000000 0.59548001 1.0 Nd Nd1 1 0.00000000 0.00000000 0.58370699 1.0 Cl Cl2 1 0.00000000 0.31662752 0.53877768 1.0 Cl Cl3 1 0.50000000 0.18337248 0.64041032 1.0 Cl Cl4 1 0.50000000 0.00000000 0.50565189 1.0 Cl Cl5 1 0.00000000 0.50000000 0.67353611 1.0 Cl Cl6 1 0.00000000 0.68337248 0.53877768 1.0 Cl Cl7 1 0.50000000 0.81662752 0.64041032 1.0 " 310,310,2dm-3548__KNb3O8.cif,0,0,KNb3O8,0,"['K', 'Nb', 'O']","# generated using pymatgen data_KNb3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85447759 _cell_length_b 9.09668203 _cell_length_c 30.15279900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNb3O8 _chemical_formula_sum 'K2 Nb6 O16' _cell_volume 1057.24629561 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.34847546 1.0 K K1 1 0.50000000 0.50000000 0.65152454 1.0 Nb Nb2 1 0.50000000 0.00000000 0.50548838 1.0 Nb Nb3 1 0.00000000 0.50000000 0.49451162 1.0 Nb Nb4 1 0.00000000 0.18851400 0.58524339 1.0 Nb Nb5 1 0.50000000 0.31148600 0.41475661 1.0 Nb Nb6 1 0.50000000 0.68851400 0.41475661 1.0 Nb Nb7 1 0.00000000 0.81148600 0.58524339 1.0 O O8 1 0.00000000 0.00000000 0.61655479 1.0 O O9 1 0.50000000 0.50000000 0.38344521 1.0 O O10 1 0.00000000 0.00000000 0.52525811 1.0 O O11 1 0.50000000 0.50000000 0.47474189 1.0 O O12 1 0.00000000 0.34386735 0.53354363 1.0 O O13 1 0.50000000 0.15613265 0.46645637 1.0 O O14 1 0.50000000 0.84386735 0.46645637 1.0 O O15 1 0.00000000 0.65613265 0.53354363 1.0 O O16 1 0.00000000 0.34170441 0.43362800 1.0 O O17 1 0.50000000 0.15829559 0.56637200 1.0 O O18 1 0.50000000 0.84170441 0.56637200 1.0 O O19 1 0.00000000 0.65829559 0.43362800 1.0 O O20 1 0.00000000 0.68433028 0.63074862 1.0 O O21 1 0.50000000 0.81566972 0.36925138 1.0 O O22 1 0.50000000 0.18433028 0.36925138 1.0 O O23 1 0.00000000 0.31566972 0.63074862 1.0 ",0,0,"# generated using pymatgen data_KNb3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85447759 _cell_length_b 9.09668203 _cell_length_c 30.15279900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNb3O8 _chemical_formula_sum 'K2 Nb6 O16' _cell_volume 1057.24629561 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.34847546 1.0 K K1 1 0.50000000 0.50000000 0.65152454 1.0 Nb Nb2 1 0.50000000 0.00000000 0.50548838 1.0 Nb Nb3 1 0.00000000 0.50000000 0.49451162 1.0 Nb Nb4 1 0.00000000 0.18851400 0.58524339 1.0 Nb Nb5 1 0.50000000 0.31148600 0.41475661 1.0 Nb Nb6 1 0.50000000 0.68851400 0.41475661 1.0 Nb Nb7 1 0.00000000 0.81148600 0.58524339 1.0 O O8 1 0.00000000 0.00000000 0.61655479 1.0 O O9 1 0.50000000 0.50000000 0.38344521 1.0 O O10 1 0.00000000 0.00000000 0.52525811 1.0 O O11 1 0.50000000 0.50000000 0.47474189 1.0 O O12 1 0.00000000 0.34386735 0.53354363 1.0 O O13 1 0.50000000 0.15613265 0.46645637 1.0 O O14 1 0.50000000 0.84386735 0.46645637 1.0 O O15 1 0.00000000 0.65613265 0.53354363 1.0 O O16 1 0.00000000 0.34170441 0.43362800 1.0 O O17 1 0.50000000 0.15829559 0.56637200 1.0 O O18 1 0.50000000 0.84170441 0.56637200 1.0 O O19 1 0.00000000 0.65829559 0.43362800 1.0 O O20 1 0.00000000 0.68433028 0.63074862 1.0 O O21 1 0.50000000 0.81566972 0.36925138 1.0 O O22 1 0.50000000 0.18433028 0.36925138 1.0 O O23 1 0.00000000 0.31566972 0.63074862 1.0 " 311,311,2dm-6127__NaBr.cif,0,0,NaBr,0,"['Na', 'Br']","# generated using pymatgen data_NaBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06048831 _cell_length_b 4.06048831 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaBr _chemical_formula_sum 'Na1 Br1' _cell_volume 329.75130631 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.50000000 0.50000000 1.0 Br Br1 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_NaBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06048831 _cell_length_b 4.06048831 _cell_length_c 20.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaBr _chemical_formula_sum 'Na1 Br1' _cell_volume 329.75130631 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.50000000 0.50000000 1.0 Br Br1 1 0.00000000 0.00000000 0.50000000 1.0 " 312,312,2dm-805__GeSe.cif,0,0,GeSe,0,"['Ge', 'Se']","# generated using pymatgen data_GeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63108102 _cell_length_b 5.87734901 _cell_length_c 21.81079200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeSe _chemical_formula_sum 'Ge2 Se2' _cell_volume 465.46695703 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.50764824 1.0 Ge Ge1 1 0.50000000 0.50000000 0.58180212 1.0 Se Se2 1 0.50000000 0.00000000 0.58878885 1.0 Se Se3 1 0.00000000 0.50000000 0.50066779 1.0 ",0,0,"# generated using pymatgen data_GeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63108102 _cell_length_b 5.87734901 _cell_length_c 21.81079200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeSe _chemical_formula_sum 'Ge2 Se2' _cell_volume 465.46695703 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.50764824 1.0 Ge Ge1 1 0.50000000 0.50000000 0.58180212 1.0 Se Se2 1 0.50000000 0.00000000 0.58878885 1.0 Se Se3 1 0.00000000 0.50000000 0.50066779 1.0 " 313,313,2dm-708__InF.cif,0,0,InF,0,"['In', 'F']","# generated using pymatgen data_InF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59593394 _cell_length_b 3.60071926 _cell_length_c 23.63384300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InF _chemical_formula_sum 'In2 F2' _cell_volume 306.00978428 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 0.63317405 1.0 In In1 1 0.50000000 0.50000000 0.49726795 1.0 F F2 1 0.00000000 0.00000000 0.53483818 1.0 F F3 1 0.50000000 0.50000000 0.59560382 1.0 ",0,0,"# generated using pymatgen data_InF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59593394 _cell_length_b 3.60071926 _cell_length_c 23.63384300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InF _chemical_formula_sum 'In2 F2' _cell_volume 306.00978428 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 0.63317405 1.0 In In1 1 0.50000000 0.50000000 0.49726795 1.0 F F2 1 0.00000000 0.00000000 0.53483818 1.0 F F3 1 0.50000000 0.50000000 0.59560382 1.0 " 314,314,2dm-5051__HoIO.cif,0,0,HoIO,0,"['Ho', 'I', 'O']","# generated using pymatgen data_HoIO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90717620 _cell_length_b 3.90717620 _cell_length_c 26.04238600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoIO _chemical_formula_sum 'Ho2 I2 O2' _cell_volume 397.56373808 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.50000000 0.54230000 1.0 Ho Ho1 1 0.50000000 0.00000000 0.45770000 1.0 I I2 1 0.00000000 0.50000000 0.38475041 1.0 I I3 1 0.50000000 0.00000000 0.61524959 1.0 O O4 1 0.50000000 0.50000000 0.50000000 1.0 O O5 1 0.00000000 0.00000000 0.50000000 1.0 ",0,0,"# generated using pymatgen data_HoIO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90717620 _cell_length_b 3.90717620 _cell_length_c 26.04238600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoIO _chemical_formula_sum 'Ho2 I2 O2' _cell_volume 397.56373808 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.50000000 0.54230000 1.0 Ho Ho1 1 0.50000000 0.00000000 0.45770000 1.0 I I2 1 0.00000000 0.50000000 0.38475041 1.0 I I3 1 0.50000000 0.00000000 0.61524959 1.0 O O4 1 0.50000000 0.50000000 0.50000000 1.0 O O5 1 0.00000000 0.00000000 0.50000000 1.0 " 315,315,loop_08__loop08_rank31__eval_gen_loop_08_part244__sample_0843.cif,0,0,Lu2SeSCl2,0,"['Lu', 'Se', 'S', 'Cl']","# generated using pymatgen data_Lu2SeSCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86338143 _cell_length_b 5.39092213 _cell_length_c 25.83771896 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00734605 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2SeSCl2 _chemical_formula_sum 'Lu2 Se1 S1 Cl2' _cell_volume 538.12703741 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.68380814 0.77828344 0.10032682 1.0 Lu Lu1 1 0.18366004 0.27840152 0.18617267 1.0 Se Se2 1 0.18420316 0.77834150 0.17822621 1.0 S S3 1 0.68348008 0.27781614 0.11355001 1.0 Cl Cl4 1 0.18391610 0.77793694 0.03354978 1.0 Cl Cl5 1 0.68391827 0.27816035 0.25348422 1.0 ",0,0,"# generated using pymatgen data_Lu2SeSCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86338143 _cell_length_b 5.39092213 _cell_length_c 25.83771896 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00734605 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2SeSCl2 _chemical_formula_sum 'Lu2 Se1 S1 Cl2' _cell_volume 538.12703741 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.68380814 0.77828344 0.10032682 1.0 Lu Lu1 1 0.18366004 0.27840152 0.18617267 1.0 Se Se2 1 0.18420316 0.77834150 0.17822621 1.0 S S3 1 0.68348008 0.27781614 0.11355001 1.0 Cl Cl4 1 0.18391610 0.77793694 0.03354978 1.0 Cl Cl5 1 0.68391827 0.27816035 0.25348422 1.0 " 316,316,2dm-515__DyF3.cif,0,0,DyF3,0,"['Dy', 'F']","# generated using pymatgen data_DyF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40940227 _cell_length_b 6.91039275 _cell_length_c 23.94435400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyF3 _chemical_formula_sum 'Dy2 F6' _cell_volume 564.13637254 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.54874486 1.0 Dy Dy1 1 0.50000000 0.50000000 0.53633314 1.0 F F2 1 0.50000000 0.00000000 0.60605962 1.0 F F3 1 0.00000000 0.50000000 0.47901838 1.0 F F4 1 0.00000000 0.31780899 0.57867019 1.0 F F5 1 0.50000000 0.18219101 0.50640581 1.0 F F6 1 0.50000000 0.81780899 0.50640581 1.0 F F7 1 0.00000000 0.68219101 0.57867019 1.0 ",0,0,"# generated using pymatgen data_DyF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40940227 _cell_length_b 6.91039275 _cell_length_c 23.94435400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyF3 _chemical_formula_sum 'Dy2 F6' _cell_volume 564.13637254 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.54874486 1.0 Dy Dy1 1 0.50000000 0.50000000 0.53633314 1.0 F F2 1 0.50000000 0.00000000 0.60605962 1.0 F F3 1 0.00000000 0.50000000 0.47901838 1.0 F F4 1 0.00000000 0.31780899 0.57867019 1.0 F F5 1 0.50000000 0.18219101 0.50640581 1.0 F F6 1 0.50000000 0.81780899 0.50640581 1.0 F F7 1 0.00000000 0.68219101 0.57867019 1.0 " 317,317,2dm-778__YCl3.cif,0,0,YCl3,0,"['Y', 'Cl']","# generated using pymatgen data_YCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78106344 _cell_length_b 8.49808135 _cell_length_c 24.85506000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCl3 _chemical_formula_sum 'Y2 Cl6' _cell_volume 798.63743669 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000000 0.50000000 0.63400681 1.0 Y Y1 1 0.00000000 0.00000000 0.62302219 1.0 Cl Cl2 1 0.00000000 0.31806815 0.57957537 1.0 Cl Cl3 1 0.50000000 0.18193185 0.67745463 1.0 Cl Cl4 1 0.50000000 0.00000000 0.54817066 1.0 Cl Cl5 1 0.00000000 0.50000000 0.70885834 1.0 Cl Cl6 1 0.00000000 0.68193185 0.57957537 1.0 Cl Cl7 1 0.50000000 0.81806815 0.67745463 1.0 ",0,0,"# generated using pymatgen data_YCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78106344 _cell_length_b 8.49808135 _cell_length_c 24.85506000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCl3 _chemical_formula_sum 'Y2 Cl6' _cell_volume 798.63743669 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000000 0.50000000 0.63400681 1.0 Y Y1 1 0.00000000 0.00000000 0.62302219 1.0 Cl Cl2 1 0.00000000 0.31806815 0.57957537 1.0 Cl Cl3 1 0.50000000 0.18193185 0.67745463 1.0 Cl Cl4 1 0.50000000 0.00000000 0.54817066 1.0 Cl Cl5 1 0.00000000 0.50000000 0.70885834 1.0 Cl Cl6 1 0.00000000 0.68193185 0.57957537 1.0 Cl Cl7 1 0.50000000 0.81806815 0.67745463 1.0 " 318,318,2dm-3491__Au2Se2O7.cif,0,0,Au2Se2O7,0,"['Au', 'Se', 'O']","# generated using pymatgen data_Au2Se2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.12758601 _cell_length_b 11.37612629 _cell_length_c 22.61281100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Au2Se2O7 _chemical_formula_sum 'Au4 Se4 O14' _cell_volume 1833.54437140 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.19511280 0.43846245 0.51444768 1.0 Au Au1 1 0.80488720 0.56153755 0.51444768 1.0 Au Au2 1 0.30488720 0.93846245 0.51444768 1.0 Au Au3 1 0.69511280 0.06153755 0.51444768 1.0 Se Se4 1 0.10494867 0.16888033 0.46744230 1.0 Se Se5 1 0.89505133 0.83111967 0.46744230 1.0 Se Se6 1 0.39505133 0.66888033 0.46744230 1.0 Se Se7 1 0.60494867 0.33111967 0.46744230 1.0 O O8 1 0.00000000 0.50000000 0.56846729 1.0 O O9 1 0.50000000 0.00000000 0.56846729 1.0 O O10 1 0.38146584 0.38019481 0.44951714 1.0 O O11 1 0.61853416 0.61980519 0.44951714 1.0 O O12 1 0.11853416 0.88019481 0.44951714 1.0 O O13 1 0.88146584 0.11980519 0.44951714 1.0 O O14 1 0.02792106 0.29547097 0.50389807 1.0 O O15 1 0.97207894 0.70452903 0.50389807 1.0 O O16 1 0.84375509 0.91285194 0.53046217 1.0 O O17 1 0.15624491 0.08714806 0.53046217 1.0 O O18 1 0.65624491 0.41285194 0.53046217 1.0 O O19 1 0.34375509 0.58714806 0.53046217 1.0 O O20 1 0.52792106 0.20452903 0.50389807 1.0 O O21 1 0.47207894 0.79547097 0.50389807 1.0 ",0,0,"# generated using pymatgen data_Au2Se2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.12758601 _cell_length_b 11.37612629 _cell_length_c 22.61281100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Au2Se2O7 _chemical_formula_sum 'Au4 Se4 O14' _cell_volume 1833.54437140 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.19511280 0.43846245 0.51444768 1.0 Au Au1 1 0.80488720 0.56153755 0.51444768 1.0 Au Au2 1 0.30488720 0.93846245 0.51444768 1.0 Au Au3 1 0.69511280 0.06153755 0.51444768 1.0 Se Se4 1 0.10494867 0.16888033 0.46744230 1.0 Se Se5 1 0.89505133 0.83111967 0.46744230 1.0 Se Se6 1 0.39505133 0.66888033 0.46744230 1.0 Se Se7 1 0.60494867 0.33111967 0.46744230 1.0 O O8 1 0.00000000 0.50000000 0.56846729 1.0 O O9 1 0.50000000 0.00000000 0.56846729 1.0 O O10 1 0.38146584 0.38019481 0.44951714 1.0 O O11 1 0.61853416 0.61980519 0.44951714 1.0 O O12 1 0.11853416 0.88019481 0.44951714 1.0 O O13 1 0.88146584 0.11980519 0.44951714 1.0 O O14 1 0.02792106 0.29547097 0.50389807 1.0 O O15 1 0.97207894 0.70452903 0.50389807 1.0 O O16 1 0.84375509 0.91285194 0.53046217 1.0 O O17 1 0.15624491 0.08714806 0.53046217 1.0 O O18 1 0.65624491 0.41285194 0.53046217 1.0 O O19 1 0.34375509 0.58714806 0.53046217 1.0 O O20 1 0.52792106 0.20452903 0.50389807 1.0 O O21 1 0.47207894 0.79547097 0.50389807 1.0 " 319,319,2dm-1751__BF3.cif,0,0,BF3,0,"['B', 'F']","# generated using pymatgen data_BF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28094100 _cell_length_b 5.88903100 _cell_length_c 22.61305000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BF3 _chemical_formula_sum 'B2 F6' _cell_volume 570.08842849 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.70776600 0.69405300 0.00000000 1.0 B B1 1 0.29223400 0.19405300 0.00000000 1.0 F F2 1 0.41755500 0.26040300 0.94937700 1.0 F F3 1 0.58244500 0.76040300 0.05062300 1.0 F F4 1 0.04368800 0.05824500 0.00000000 1.0 F F5 1 0.95631200 0.55824500 0.00000000 1.0 F F6 1 0.41755500 0.26040300 0.05062300 1.0 F F7 1 0.58244500 0.76040300 0.94937700 1.0 ",0,0,"# generated using pymatgen data_BF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28094100 _cell_length_b 5.88903100 _cell_length_c 22.61305000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BF3 _chemical_formula_sum 'B2 F6' _cell_volume 570.08842849 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.70776600 0.69405300 0.00000000 1.0 B B1 1 0.29223400 0.19405300 0.00000000 1.0 F F2 1 0.41755500 0.26040300 0.94937700 1.0 F F3 1 0.58244500 0.76040300 0.05062300 1.0 F F4 1 0.04368800 0.05824500 0.00000000 1.0 F F5 1 0.95631200 0.55824500 0.00000000 1.0 F F6 1 0.41755500 0.26040300 0.05062300 1.0 F F7 1 0.58244500 0.76040300 0.94937700 1.0 " 320,320,loop_08__loop08_rank27__eval_gen_loop_08_part002__sample_0282.cif,0,0,YTeBr,0,"['Y', 'Te', 'Br']","# generated using pymatgen data_YTeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17240717 _cell_length_b 6.06880105 _cell_length_c 26.04021072 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTeBr _chemical_formula_sum 'Y2 Te2 Br2' _cell_volume 659.37743048 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.71545428 0.28080398 0.03240999 1.0 Y Y1 1 0.21545428 0.78017822 0.94134192 1.0 Te Te2 1 0.21545428 0.28058262 0.94557371 1.0 Te Te3 1 0.71545428 0.78117326 0.02812845 1.0 Br Br4 1 0.71545428 0.77964791 0.86906688 1.0 Br Br5 1 0.21545428 0.27992170 0.10467120 1.0 ",0,0,"# generated using pymatgen data_YTeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17240717 _cell_length_b 6.06880105 _cell_length_c 26.04021072 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTeBr _chemical_formula_sum 'Y2 Te2 Br2' _cell_volume 659.37743048 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.71545428 0.28080398 0.03240999 1.0 Y Y1 1 0.21545428 0.78017822 0.94134192 1.0 Te Te2 1 0.21545428 0.28058262 0.94557371 1.0 Te Te3 1 0.71545428 0.78117326 0.02812845 1.0 Br Br4 1 0.71545428 0.77964791 0.86906688 1.0 Br Br5 1 0.21545428 0.27992170 0.10467120 1.0 " 321,321,2dm-6157__SiSe2.cif,0,0,SiSe2,0,"['Si', 'Se']","# generated using pymatgen data_SiSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58750320 _cell_length_b 3.58750320 _cell_length_c 22.85545700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiSe2 _chemical_formula_sum 'Si1 Se2' _cell_volume 294.15382752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.50000000 1.0 Se Se1 1 0.50000000 0.00000000 0.56454815 1.0 Se Se2 1 0.00000000 0.50000000 0.43545185 1.0 ",0,0,"# generated using pymatgen data_SiSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58750320 _cell_length_b 3.58750320 _cell_length_c 22.85545700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiSe2 _chemical_formula_sum 'Si1 Se2' _cell_volume 294.15382752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.50000000 1.0 Se Se1 1 0.50000000 0.00000000 0.56454815 1.0 Se Se2 1 0.00000000 0.50000000 0.43545185 1.0 "