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agm001231968
BiPbZn2
data_[Zn2Bi1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0985] _cell_length_b [5.0985] _cell_length_c [3.7543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zn2BiPb] _chemical_formula_sum '[Zn2 Bi1 Pb1]' _cell_volume [97.5904] _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 2 0.0000 0.5000 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 ]
agm006022139
Au2BiCa8
data_[Ca16Bi2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3828] _cell_length_b [13.9693] _cell_length_c [5.7340] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5723] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca8BiAu2] _chemical_formula_sum '[Ca16 Bi2 Au4]' _cell_volume [727.3874] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.1998 0.1351 0.0853 1 Ca Ca1 4 0.0000 0.2446 0.5000 1 Ca Ca2 4 0.1181 0.5000 0.3038 1 Bi Bi3 2 0.0000 0.0000 0.5000 1 Au Au4 4 0.0000 0.3115 0.0000 1 ]
agm003798241
HgPtSe2
data_[Hg2Pt2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.4333] _cell_length_b [3.7361] _cell_length_c [6.8329] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1601] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [HgPtSe2] _chemical_formula_sum '[Hg2 Pt2 Se4]' _cell_volume [181.3126] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.4782 0.0000 0.4866 1 Pt Pt1 2 0.2514 0.5000 0.2349 1 Se Se2 2 0.0729 0.0000 0.0401 1 Se Se3 2 0.1975 0.0000 0.7385 1 ]
oqmd-6907125
Au2DyIn3PtSc2
data_[Dy2Sc4In6Pt2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7091] _cell_length_b [13.3583] _cell_length_c [7.6808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [DySc2In3PtAu2] _chemical_formula_sum '[Dy2 Sc4 In6 Pt2 Au4]' _cell_volume [380.5622] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.3974 1 Sc Sc1 4 0.0000 0.1971 0.8033 1 In In2 4 0.5000 0.1341 0.1300 1 In In3 2 0.5000 0.0000 0.7364 1 Pt Pt4 2 0.0000 0.0000 0.9975 1 Au Au5 4 0.5000 0.1701 0.5011 1 ]
agm005655356
Ca2H6Y
data_[Ca8Y4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9273] _cell_length_b [7.9273] _cell_length_c [7.9273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2YH6] _chemical_formula_sum '[Ca8 Y4 H24]' _cell_volume [498.1732] _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 [ Ca Ca0 8 0.2500 0.2500 0.2500 1 Y Y1 4 0.0000 0.0000 0.0000 1 H H2 24 0.0000 0.0000 0.2670 1 ]
agm002956673
AlOs2Ti2
data_[Ti4Al2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2286] _cell_length_b [7.2286] _cell_length_c [3.0607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti2AlOs2] _chemical_formula_sum '[Ti4 Al2 Os4]' _cell_volume [159.9282] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.1540 0.6540 0.5000 1 Al Al1 2 0.0000 0.0000 0.0000 1 Os Os2 4 0.1462 0.3538 0.0000 1 ]
agm005205105
GePdPmTb
data_[Tb2Pm2Ge2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3304] _cell_length_b [3.9994] _cell_length_c [11.0937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TbPmGePd] _chemical_formula_sum '[Tb2 Pm2 Ge2 Pd2]' _cell_volume [192.1325] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.1360 1 Pm Pm1 2 0.5000 0.0000 0.8591 1 Ge Ge2 2 0.5000 0.0000 0.5829 1 Pd Pd3 2 0.0000 0.0000 0.4220 1 ]
agm004451803
RuY
data_[Y8Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [8.0778] _cell_length_b [8.0778] _cell_length_c [8.0778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [YRu] _chemical_formula_sum '[Y8 Ru8]' _cell_volume [527.0740] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2089 0.2089 0.2089 1 Ru Ru1 8 0.1174 0.8826 0.1174 1 ]
agm003669170
Ho7In4Tm
data_[Ho14Tm2In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.5146] _cell_length_b [5.6534] _cell_length_c [10.2298] _cell_angle_alpha [90.0000] _cell_angle_beta [123.4458] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho7TmIn4] _chemical_formula_sum '[Ho14 Tm2 In8]' _cell_volume [700.4175] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0654 0.0000 0.3998 1 Ho Ho1 4 0.2096 0.0000 0.8786 1 Ho Ho2 4 0.2285 0.5000 0.6732 1 Ho Ho3 2 0.0000 0.5000 0.0000 1 Tm Tm4 2 0.0000 0.0000 0.0000 1 In In5 4 0.0579 0.5000 0.7479 1 In In6 4 0.1809 0.5000 0.3363 1 ]
agm003849834
AuIr2Sb
data_[Sb2Ir4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.8635] _cell_length_b [5.0713] _cell_length_c [10.0600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [SbIr2Au] _chemical_formula_sum '[Sb2 Ir4 Au2]' _cell_volume [146.0905] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.5236 1 Ir Ir1 2 0.0000 0.0000 0.9847 1 Ir Ir2 2 0.0000 0.5000 0.7644 1 Au Au3 2 0.0000 0.5000 0.2272 1 ]
agm004299088
CdPPb2
data_[Cd2P2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.2830] _cell_length_b [3.7549] _cell_length_c [5.7171] _cell_angle_alpha [90.0000] _cell_angle_beta [117.4108] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CdPPb2] _chemical_formula_sum '[Cd2 P2 Pb4]' _cell_volume [215.0202] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0534 0.5000 0.4966 1 P P1 2 0.2280 0.0000 0.8355 1 Pb Pb2 2 0.2676 0.5000 0.2445 1 Pb Pb3 2 0.4509 0.5000 0.9234 1 ]
agm005077689
CuGaIO6
data_[Ga2Cu2I2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.0918] _cell_length_b [5.0918] _cell_length_c [9.0231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [GaCuIO6] _chemical_formula_sum '[Ga2 Cu2 I2 O12]' _cell_volume [202.5919] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.3333 0.6667 0.2500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 I I2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0125 0.3602 0.6326 1 ]
agm004698218
Li3NpTe8Zr3
data_[Li9Zr9Np3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Np 1.3600 1.7500 1.0000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1804] _cell_length_b [8.1804] _cell_length_c [21.4690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li3Zr3NpTe8] _chemical_formula_sum '[Li9 Zr9 Np3 Te24]' _cell_volume [1244.2070] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9 0.0000 0.5000 0.5000 1 Zr Zr1 9 0.0000 0.5000 0.0000 1 Np Np2 3 -0.0000 -0.0000 0.0000 1 Te Te3 18 0.0151 0.5076 0.2485 1 Te Te4 6 0.0000 0.0000 0.2501 1 ]
agm005624398
Cu3LiPd2
data_[Li2Cu6Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.7471] _cell_length_b [11.2396] _cell_length_c [3.7663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LiCu3Pd2] _chemical_formula_sum '[Li2 Cu6 Pd4]' _cell_volume [158.6198] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.1681 0.0000 1 Cu Cu2 2 0.0000 0.5000 0.0000 1 Pd Pd3 4 0.0000 0.3412 0.5000 1 ]
oqmd-8993513
KNpRbTe3
data_[K4Rb4Np4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Np 1.3600 1.7500 1.0000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6818] _cell_length_b [17.8266] _cell_length_c [12.8658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KRbNpTe3] _chemical_formula_sum '[K4 Rb4 Np4 Te12]' _cell_volume [1073.7851] _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 4 0.0000 0.1016 0.7500 1 Rb Rb1 4 0.0000 0.1848 0.2500 1 Np Np2 4 0.0000 0.5000 0.0000 1 Te Te3 8 0.0000 0.1130 0.5010 1 Te Te4 4 0.0000 0.4706 0.7500 1 ]
agm005703438
AlAu11Pu
data_[Pu2Al2Au22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.5508] _cell_length_b [13.3287] _cell_length_c [7.2497] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6265] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PuAlAu11] _chemical_formula_sum '[Pu2 Al2 Au22]' _cell_volume [501.9867] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.0000 1 Al Al1 2 0.0000 0.5000 0.5000 1 Au Au2 8 0.0883 0.3948 0.2196 1 Au Au3 8 0.1730 0.1697 0.3489 1 Au Au4 4 0.2500 0.2500 0.0000 1 Au Au5 2 0.0000 0.0000 0.5000 1 ]
agm005060964
O4PdTaTl
data_[Ta4Tl4Pd4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.9989] _cell_length_b [6.1498] _cell_length_c [11.7867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [TaTlPdO4] _chemical_formula_sum '[Ta4 Tl4 Pd4 O16]' _cell_volume [434.8331] _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 [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.2500 0.1706 1 Pd Pd2 4 0.2500 0.2500 0.7500 1 O O3 8 0.0000 0.0487 0.6741 1 O O4 8 0.2120 0.7500 0.5132 1 ]
agm001549921
Ba2CuIOs
data_[Ba2Cu1Os1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2183] _cell_length_b [6.2183] _cell_length_c [4.6039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2CuOsI] _chemical_formula_sum '[Ba2 Cu1 Os1 I1]' _cell_volume [178.0217] _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 2 0.0000 0.5000 0.0000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Os Os2 1 0.0000 0.0000 0.5000 1 I I3 1 0.5000 0.5000 0.5000 1 ]
agm002693652
Al2LiO
data_[Li4Al8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2184] _cell_length_b [6.2184] _cell_length_c [6.2184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiAl2O] _chemical_formula_sum '[Li4 Al8 O4]' _cell_volume [240.4615] _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 [ Li Li0 4 0.0000 0.0000 0.0000 1 Al Al1 8 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.5000 1 ]
agm003752510
MgNi4V
data_[Mg4V4Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7339] _cell_length_b [15.9502] _cell_length_c [5.1000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MgVNi4] _chemical_formula_sum '[Mg4 V4 Ni16]' _cell_volume [303.7379] _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 [ Mg Mg0 4 0.0000 0.0896 0.7500 1 V V1 4 0.0000 0.2257 0.2500 1 Ni Ni2 8 0.0000 0.3437 0.5200 1 Ni Ni3 4 0.0000 0.0752 0.2500 1 Ni Ni4 4 0.0000 0.5000 0.0000 1 ]
agm002057674
Cr2CuIr
data_[Cr4Cu2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.7679] _cell_length_b [8.5070] _cell_length_c [4.2545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Cr2CuIr] _chemical_formula_sum '[Cr4 Cu2 Ir2]' _cell_volume [100.1787] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.2512 0.4927 1 Cu Cu1 2 0.0000 0.0000 0.8541 1 Ir Ir2 2 0.0000 0.5000 0.8560 1 ]
oqmd-6597209
Hg3KRuTe4
data_[K1Hg3Te4Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [7.6304] _cell_length_b [7.6304] _cell_length_c [7.6304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [KHg3Te4Ru] _chemical_formula_sum '[K1 Hg3 Te4 Ru1]' _cell_volume [444.2722] _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 0.0000 0.0000 0.0000 1 Hg Hg1 3 0.0000 0.5000 0.5000 1 Te Te2 4 0.3112 0.3112 0.3112 1 Ru Ru3 1 0.5000 0.5000 0.5000 1 ]
agm001582415
FeNa2SiV
data_[Na2V1Fe1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2483] _cell_length_b [5.2483] _cell_length_c [4.0072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2VFeSi] _chemical_formula_sum '[Na2 V1 Fe1 Si1]' _cell_volume [110.3770] _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 2 0.0000 0.5000 0.0000 1 V V1 1 0.0000 0.0000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 Si Si3 1 0.5000 0.5000 0.5000 1 ]
agm001572729
BrMn2ReSe
data_[Mn2Re1Se1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2325] _cell_length_b [4.2325] _cell_length_c [5.3272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2ReSeBr] _chemical_formula_sum '[Mn2 Re1 Se1 Br1]' _cell_volume [95.4306] _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 [ Mn Mn0 2 0.0000 0.5000 0.0000 1 Re Re1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Br Br3 1 0.0000 0.0000 0.0000 1 ]
agm002044508
AlBiRh
data_[Al2Bi2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9293] _cell_length_b [3.9293] _cell_length_c [7.4780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [AlBiRh] _chemical_formula_sum '[Al2 Bi2 Rh2]' _cell_volume [115.4567] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.5000 1 Bi Bi1 2 0.0000 0.5000 0.8627 1 Rh Rh2 2 0.0000 0.5000 0.2801 1 ]
agm004927620
F6NiPbTl2
data_[Tl4Ni2Pb2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [6.1371] _cell_length_b [8.9058] _cell_length_c [6.5615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Tl2NiPbF6] _chemical_formula_sum '[Tl4 Ni2 Pb2 F12]' _cell_volume [358.6299] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.2705 0.7860 1 Ni Ni1 2 0.0000 0.0000 0.2266 1 Pb Pb2 2 0.0000 0.5000 0.2825 1 F F3 4 0.0000 0.2296 0.2123 1 F F4 4 0.2386 0.0000 0.4394 1 F F5 4 0.2403 0.0000 0.0076 1 ]
agm004598419
S3Si2SnTm6
data_[Tm12Si4Sn2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.5947] _cell_length_b [3.9807] _cell_length_c [8.1273] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1926] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm6Si2SnS3] _chemical_formula_sum '[Tm12 Si4 Sn2 S6]' _cell_volume [551.8504] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0001 0.0000 0.7312 1 Tm Tm1 4 0.1700 0.5000 0.5790 1 Tm Tm2 4 0.1732 0.5000 0.0913 1 Si Si3 4 0.1653 0.0000 0.3315 1 Sn Sn4 2 0.0000 0.5000 0.0000 1 S S5 4 0.1666 0.0000 0.8308 1 S S6 2 0.0000 0.5000 0.5000 1 ]
agm001156626
Bi2SrTm
data_[Sr1Tm1Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8514] _cell_length_b [3.8514] _cell_length_c [8.6026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrTmBi2] _chemical_formula_sum '[Sr1 Tm1 Bi2]' _cell_volume [127.6027] _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 0.5000 0.5000 0.5000 1 Tm Tm1 1 0.5000 0.5000 0.0000 1 Bi Bi2 2 0.0000 0.0000 0.2266 1 ]
agm003926011
ReSeSi
data_[Re1Si1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.1789] _cell_length_b [3.1789] _cell_length_c [5.5502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [ReSiSe] _chemical_formula_sum '[Re1 Si1 Se1]' _cell_volume [48.5733] _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 [ Re Re0 1 0.0000 0.0000 0.9918 1 Si Si1 1 0.3333 0.6667 0.6907 1 Se Se2 1 0.6667 0.3333 0.3175 1 ]
agm004500772
Cu12Li3MnPm2
data_[Li9Pm6Mn3Cu36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7688] _cell_length_b [5.7688] _cell_length_c [30.0750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li3Pm2MnCu12] _chemical_formula_sum '[Li9 Pm6 Mn3 Cu36]' _cell_volume [866.7875] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9 0.0000 0.5000 0.5000 1 Pm Pm1 6 0.0000 0.0000 0.3562 1 Mn Mn2 3 0.0000 0.0000 0.0000 1 Cu Cu3 18 0.0255 0.5128 0.6016 1 Cu Cu4 18 0.0572 0.5286 0.1154 1 ]
agm003459124
IPd2Te4
data_[Te16Pd8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.3655] _cell_length_b [7.3655] _cell_length_c [14.7046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Te4Pd2I] _chemical_formula_sum '[Te16 Pd8 I4]' _cell_volume [797.7332] _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 [ Te Te0 16 0.0000 0.2483 0.8177 1 Pd Pd1 8 0.0000 0.2500 0.6250 1 I I2 4 0.0000 0.0000 0.0000 1 ]
agm001607966
KNa2SiZn
data_[K1Na2Zn1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6987] _cell_length_b [5.6987] _cell_length_c [4.7046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNa2ZnSi] _chemical_formula_sum '[K1 Na2 Zn1 Si1]' _cell_volume [152.7823] _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 0.5000 0.5000 0.5000 1 Na Na1 2 0.0000 0.5000 0.0000 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 Si Si3 1 0.0000 0.0000 0.5000 1 ]
agm001982821
Be2CePa
data_[Ce3Pa3Be6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pa 1.5000 1.8000 1.0400 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9919] _cell_length_b [2.9919] _cell_length_c [28.7235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CePaBe2] _chemical_formula_sum '[Ce3 Pa3 Be6]' _cell_volume [222.6742] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 -0.0000 -0.0000 0.5000 1 Pa Pa1 3 0.0000 0.0000 0.0000 1 Be Be2 6 0.0000 0.0000 0.2517 1 ]
agm002640613
BClZn2
data_[Zn8B4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4162] _cell_length_b [6.4162] _cell_length_c [6.4162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zn2BCl] _chemical_formula_sum '[Zn8 B4 Cl4]' _cell_volume [264.1436] _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 8 0.2500 0.2500 0.2500 1 B B1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
agm001372021
AcAlLaZn
data_[Ac4La4Al4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7301] _cell_length_b [7.7301] _cell_length_c [7.7301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcLaAlZn] _chemical_formula_sum '[Ac4 La4 Al4 Zn4]' _cell_volume [461.8991] _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 [ La La0 4 0.2500 0.2500 0.2500 1 Ac Ac1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.0000 0.0000 0.5000 1 Zn Zn3 4 0.0000 0.0000 0.0000 1 ]
agm001584867
LaNiRbSi2
data_[Rb1La1Si2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2596] _cell_length_b [5.2596] _cell_length_c [5.5584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbLaSi2Ni] _chemical_formula_sum '[Rb1 La1 Si2 Ni1]' _cell_volume [153.7677] _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 0.0000 0.0000 0.0000 1 La La1 1 0.0000 0.0000 0.5000 1 Si Si2 2 0.0000 0.5000 0.0000 1 Ni Ni3 1 0.5000 0.5000 0.5000 1 ]
agm002851087
MgTa2Zr
data_[Mg4Zr4Ta8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.0344] _cell_length_b [4.0344] _cell_length_c [20.4435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MgZrTa2] _chemical_formula_sum '[Mg4 Zr4 Ta8]' _cell_volume [332.7435] _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 [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Ta Ta2 8 0.2427 0.2500 0.1250 1 ]
agm005068663
AgO6PaPt
data_[Pa2Ag2Pt2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.4946] _cell_length_b [5.4946] _cell_length_c [9.4846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [PaAgPtO6] _chemical_formula_sum '[Pa2 Ag2 Pt2 O12]' _cell_volume [247.9821] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.3333 0.6667 0.2500 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Pt Pt2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0208 0.3654 0.6332 1 ]
agm004692050
K3NpSe8U3
data_[K9Np3U9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Np 1.3600 1.7500 1.0000 U 1.3800 1.7500 0.9913 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4286] _cell_length_b [8.4286] _cell_length_c [23.4273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3NpU3Se8] _chemical_formula_sum '[K9 Np3 U9 Se24]' _cell_volume [1441.3285] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9 0.0000 0.5000 0.0000 1 Np Np1 3 0.0000 0.0000 0.5000 1 U U2 9 0.0000 0.5000 0.5000 1 Se Se3 18 0.0027 0.5014 0.7663 1 Se Se4 6 0.0000 0.0000 0.2360 1 ]
agm005613603
Ho3Pm2Tb7
data_[Tb7Pm2Ho3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.3444] _cell_length_b [3.5219] _cell_length_c [17.4609] _cell_angle_alpha [90.0000] _cell_angle_beta [96.1120] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tb7Pm2Ho3] _chemical_formula_sum '[Tb7 Pm2 Ho3]' _cell_volume [387.9354] _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 [ Tb Tb0 2 0.2285 0.5000 0.1675 1 Tb Tb1 2 0.2565 0.5000 0.4983 1 Tb Tb2 2 0.2739 0.0000 0.8361 1 Tb Tb3 1 0.0000 0.0000 0.0000 1 Pm Pm4 2 0.0589 0.5000 0.6724 1 Ho Ho5 2 0.4524 0.0000 0.3419 1 Ho Ho6 1 0.5000 0.5000 0.0000 1 ]
agm006185140
KLi4
data_[K1Li4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7245] _cell_length_b [5.7245] _cell_length_c [5.7245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KLi4] _chemical_formula_sum '[K1 Li4]' _cell_volume [187.5927] _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 0.5000 0.5000 0.5000 1 Li Li1 3 0.0000 0.5000 0.5000 1 Li Li2 1 0.0000 0.0000 0.0000 1 ]
agm002697491
CsMgV2
data_[Cs4Mg4V8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5145] _cell_length_b [7.5145] _cell_length_c [7.5145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsMgV2] _chemical_formula_sum '[Cs4 Mg4 V8]' _cell_volume [424.3298] _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 [ Cs Cs0 4 0.0000 0.0000 0.5000 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 V V2 8 0.2500 0.2500 0.2500 1 ]
agm004315386
BeHg2
data_[Be4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1416] _cell_length_b [6.1416] _cell_length_c [6.1416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BeHg2] _chemical_formula_sum '[Be4 Hg8]' _cell_volume [231.6552] _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 [ Be Be0 4 0.0000 0.0000 0.0000 1 Hg Hg1 8 0.2500 0.2500 0.2500 1 ]
agm003106409
Hf3HgN
data_[Hf6Hg2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.2523] _cell_length_b [6.5350] _cell_length_c [9.3561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Hf3HgN] _chemical_formula_sum '[Hf6 Hg2 N2]' _cell_volume [198.8565] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.5000 0.2360 0.4019 1 Hf Hf1 2 0.0000 0.0000 0.1557 1 Hg Hg2 2 0.0000 0.0000 0.6525 1 N N3 2 0.5000 0.0000 0.0161 1 ]
oqmd-7835908
Cl2K4MgO2
data_[K8Mg2Cl4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8254] _cell_length_b [10.8452] _cell_length_c [5.2959] _cell_angle_alpha [90.0000] _cell_angle_beta [93.5901] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K4Mg(ClO)2] _chemical_formula_sum '[K8 Mg2 Cl4 O4]' _cell_volume [448.5661] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.1660 0.3265 0.7662 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.1810 0.5000 0.2773 1 O O3 4 0.0000 0.1707 0.0000 1 ]
agm005126980
CrHoN2
data_[Ho3Cr3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.0938] _cell_length_b [3.0938] _cell_length_c [16.1948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [HoCrN2] _chemical_formula_sum '[Ho3 Cr3 N6]' _cell_volume [134.2439] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.0000 0.3290 1 Cr Cr1 3 0.0000 0.0000 0.5041 1 N N2 3 0.0000 0.0000 0.7611 1 N N3 3 0.0000 0.0000 0.9059 1 ]
agm004119183
IrSe2Te
data_[Te1Ir1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.8679] _cell_length_b [3.8679] _cell_length_c [7.8918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TeIrSe2] _chemical_formula_sum '[Te1 Ir1 Se2]' _cell_volume [102.2487] _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 [ Te Te0 1 0.6667 0.3333 0.4125 1 Ir Ir1 1 0.0000 0.0000 0.2283 1 Se Se2 1 0.3333 0.6667 0.0760 1 Se Se3 1 0.3333 0.6667 0.7832 1 ]
agm003964603
Mo2OsTa
data_[Ta2Mo4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.1642] _cell_length_b [4.5502] _cell_length_c [8.9004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [TaMo2Os] _chemical_formula_sum '[Ta2 Mo4 Os2]' _cell_volume [128.1449] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.2533 1 Mo Mo1 2 0.0000 0.0000 0.9955 1 Mo Mo2 2 0.0000 0.5000 0.7491 1 Os Os3 2 0.0000 0.0000 0.5022 1 ]
agm001689749
Cl2LaPSc
data_[La1Sc1P1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3416] _cell_length_b [5.3416] _cell_length_c [5.9049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaScPCl2] _chemical_formula_sum '[La1 Sc1 P1 Cl2]' _cell_volume [168.4833] _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 [ La La0 1 0.0000 0.0000 0.0000 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
agm005012018
DyHgNY2
data_[Dy1Y2Hg1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8108] _cell_length_b [4.8108] _cell_length_c [4.8057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DyY2HgN] _chemical_formula_sum '[Dy1 Y2 Hg1 N1]' _cell_volume [111.2225] _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 [ Y Y0 2 0.0000 0.5000 0.0000 1 Dy Dy1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
agm003582940
Dy3MgNd7
data_[Nd7Dy3Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [7.1374] _cell_length_b [7.1374] _cell_length_c [8.6889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Nd7Dy3Mg] _chemical_formula_sum '[Nd7 Dy3 Mg1]' _cell_volume [383.3297] _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 [ Nd Nd0 3 0.0041 0.5021 0.5478 1 Nd Nd1 3 0.3326 0.1663 0.8862 1 Nd Nd2 1 0.3333 0.6667 0.8835 1 Dy Dy3 3 0.1677 0.3354 0.2168 1 Mg Mg4 1 0.0000 0.0000 0.5491 1 ]
agm004460958
BrNi
data_[Ni2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.8628] _cell_length_b [3.8628] _cell_length_c [6.5896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [NiBr] _chemical_formula_sum '[Ni2 Br2]' _cell_volume [85.1523] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.3333 0.6667 0.3597 1 Br Br1 2 0.3333 0.6667 0.7223 1 ]
agm004015914
Au2RhSc
data_[Sc3Rh3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0820] _cell_length_b [3.0820] _cell_length_c [26.5010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScRhAu2] _chemical_formula_sum '[Sc3 Rh3 Au6]' _cell_volume [217.9975] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.0000 0.0000 1 Rh Rh1 3 -0.0000 -0.0000 0.5000 1 Au Au2 6 0.0000 0.0000 0.2512 1 ]
agm005437655
BaLi4Ta
data_[Ba4Li16Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1853] _cell_length_b [8.1853] _cell_length_c [8.1853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaLi4Ta] _chemical_formula_sum '[Ba4 Li16 Ta4]' _cell_volume [548.4022] _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 [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Li Li1 16 0.1198 0.1198 0.6198 1 Ta Ta2 4 0.2500 0.2500 0.2500 1 ]
agm005863728
Ni9OsZn2
data_[Zn2Ni9Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5871] _cell_length_b [3.5871] _cell_length_c [10.7505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zn2Ni9Os] _chemical_formula_sum '[Zn2 Ni9 Os1]' _cell_volume [138.3308] _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 2 0.0000 0.0000 0.3359 1 Ni Ni1 4 0.0000 0.5000 0.1648 1 Ni Ni2 2 0.0000 0.5000 0.5000 1 Ni Ni3 2 0.5000 0.5000 0.3340 1 Ni Ni4 1 0.5000 0.5000 0.0000 1 Os Os5 1 0.0000 0.0000 0.0000 1 ]
agm002013861
Cd2FP
data_[Cd6P3F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1711] _cell_length_b [4.1711] _cell_length_c [20.0841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cd2PF] _chemical_formula_sum '[Cd6 P3 F3]' _cell_volume [302.6099] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0000 0.0000 0.1076 1 P P1 3 -0.0000 -0.0000 0.5000 1 F F2 3 0.0000 0.0000 0.0000 1 ]
agm003678559
BiHg5Zr6
data_[Zr12Hg10Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.5407] _cell_length_b [13.6113] _cell_length_c [8.5614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Zr6Hg5Bi] _chemical_formula_sum '[Zr12 Hg10 Bi2]' _cell_volume [529.1451] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.0000 0.1679 0.2538 1 Zr Zr1 4 0.0000 0.5000 0.2534 1 Hg Hg2 4 0.0000 0.3259 0.0000 1 Hg Hg3 4 0.0000 0.3335 0.5000 1 Hg Hg4 2 0.0000 0.0000 0.5000 1 Bi Bi5 2 0.0000 0.0000 0.0000 1 ]
agm003971707
Br2ScSe
data_[Sc1Se1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3258] _cell_length_b [3.3258] _cell_length_c [10.4070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ScSeBr2] _chemical_formula_sum '[Sc1 Se1 Br2]' _cell_volume [115.1120] _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 [ Sc Sc0 1 0.0000 0.0000 0.5155 1 Se Se1 1 0.5000 0.5000 0.6541 1 Br Br2 1 0.0000 0.0000 0.9921 1 Br Br3 1 0.5000 0.5000 0.3383 1 ]
oqmd-2526760
CaMgZn
data_[Ca8Mg8Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.9232] _cell_length_b [5.9670] _cell_length_c [9.2605] _cell_angle_alpha [90.0000] _cell_angle_beta [93.8720] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [CaMgZn] _chemical_formula_sum '[Ca8 Mg8 Zn8]' _cell_volume [602.2159] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.1378 0.8159 0.6494 1 Ca Ca1 4 0.1520 0.3053 0.9283 1 Mg Mg2 4 0.1023 0.5467 0.2524 1 Mg Mg3 2 0.0000 0.2799 0.5000 1 Mg Mg4 2 0.0000 0.8197 0.0000 1 Zn Zn5 4 0.1030 0.0652 0.2382 1 Zn Zn6 4 0.2316 0.3423 0.6202 1 ]
agm003425835
Cu3Ga2La
data_[La2Ga4Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2059] _cell_length_b [4.2059] _cell_length_c [13.9230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LaGa2Cu3] _chemical_formula_sum '[La2 Ga4 Cu6]' _cell_volume [213.2973] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.2500 1 Ga Ga1 4 0.3333 0.6667 0.8955 1 Cu Cu2 4 0.3333 0.6667 0.0759 1 Cu Cu3 2 0.0000 0.0000 0.0000 1 ]
agm004878083
AcO8Te2Tm
data_[Ac2Tm2Te4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [7.6019] _cell_length_b [7.6019] _cell_length_c [7.0033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AcTm(TeO4)2] _chemical_formula_sum '[Ac2 Tm2 Te4 O16]' _cell_volume [404.7125] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Tm Tm1 2 0.0000 0.5000 0.7500 1 Te Te2 2 0.0000 0.0000 0.5000 1 Te Te3 2 0.0000 0.5000 0.2500 1 O O4 8 0.0000 0.1990 0.6925 1 O O5 8 0.0000 0.3262 0.0587 1 ]
agm002622785
BiPb3W
data_[Bi1Pb3W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4695] _cell_length_b [5.4695] _cell_length_c [5.4695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BiPb3W] _chemical_formula_sum '[Bi1 Pb3 W1]' _cell_volume [163.6229] _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 0.5000 0.5000 0.5000 1 Pb Pb1 3 0.0000 0.0000 0.5000 1 W W2 1 0.0000 0.0000 0.0000 1 ]
agm002729873
CaFe2S
data_[Ca4Fe8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9134] _cell_length_b [5.9134] _cell_length_c [5.9134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaFe2S] _chemical_formula_sum '[Ca4 Fe8 S4]' _cell_volume [206.7861] _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 [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Fe Fe1 8 0.2500 0.2500 0.2500 1 S S2 4 0.0000 0.0000 0.0000 1 ]
agm005593805
Nd3Pm2Pr6
data_[Pm6Pr18Nd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6938] _cell_length_b [3.6938] _cell_length_c [99.5783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2(Pr2Nd)3] _chemical_formula_sum '[Pm6 Pr18 Nd9]' _cell_volume [1176.6234] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0000 0.0000 0.0911 1 Pr Pr1 6 0.0000 0.0000 0.1820 1 Pr Pr2 6 0.0000 0.0000 0.3637 1 Pm Pm3 6 0.0000 0.0000 0.4546 1 Nd Nd4 6 0.0000 0.0000 0.2726 1 Nd Nd5 3 0.0000 0.0000 0.0000 1 ]
agm003534016
Bi2FePm8
data_[Pm16Fe2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.4231] _cell_length_b [5.5431] _cell_length_c [6.8276] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7221] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm8FeBi2] _chemical_formula_sum '[Pm16 Fe2 Bi4]' _cell_volume [660.3511] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0046 0.0000 0.2332 1 Pm Pm1 4 0.0870 0.5000 0.7555 1 Pm Pm2 4 0.1368 0.5000 0.3073 1 Pm Pm3 4 0.2155 0.0000 0.1312 1 Fe Fe4 2 0.0000 0.5000 0.0000 1 Bi Bi5 4 0.1695 0.0000 0.6219 1 ]
agm001917835
AuCrGaMn
data_[Mn4Cr4Ga4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2595] _cell_length_b [6.2595] _cell_length_c [6.2595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnCrGaAu] _chemical_formula_sum '[Mn4 Cr4 Ga4 Au4]' _cell_volume [245.2576] _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 [ Mn Mn0 4 0.2500 0.2500 0.7500 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
agm2000059610
BrOsSe3
data_[Os1Se3Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8445] _cell_length_b [19.1549] _cell_length_c [7.4993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [OsSe3Br] _chemical_formula_sum '[Os1 Se3 Br1]' _cell_volume [552.2502] _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 [ Os Os0 1 0.0000 0.5000 0.3968 1 Se Se1 2 0.0000 0.3915 0.5402 1 Se Se2 1 0.5000 0.5000 0.6148 1 Br Br3 1 0.5000 0.5000 0.1695 1 ]
agm005977091
RuY4Zn2
data_[Y4Zn2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9432] _cell_length_b [4.9432] _cell_length_c [7.0149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y4Zn2Ru] _chemical_formula_sum '[Y4 Zn2 Ru1]' _cell_volume [171.4112] _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 [ Y Y0 4 0.0000 0.5000 0.2456 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 Ru Ru3 1 0.5000 0.5000 0.0000 1 ]
agm002900240
GeReV2
data_[V8Re4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.8893] _cell_length_b [6.8893] _cell_length_c [5.2229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [V2ReGe] _chemical_formula_sum '[V8 Re4 Ge4]' _cell_volume [247.8940] _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 [ V V0 8 0.2359 0.2500 0.1250 1 Re Re1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]
agm003615058
HRb2Te
data_[Rb4Te2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.2654] _cell_length_b [5.5281] _cell_length_c [9.7344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Rb2TeH] _chemical_formula_sum '[Rb4 Te2 H2]' _cell_volume [283.3496] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.5138 1 Rb Rb1 2 0.0000 0.5000 0.1292 1 Te Te2 2 0.0000 0.5000 0.7529 1 H H3 2 0.0000 0.0000 0.2388 1 ]
agm002698192
Mg2SeTl
data_[Mg8Tl4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2046] _cell_length_b [7.2046] _cell_length_c [7.2046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mg2TlSe] _chemical_formula_sum '[Mg8 Tl4 Se4]' _cell_volume [373.9584] _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 [ Mg Mg0 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
agm001524825
FIr2NTc
data_[Tc1Ir2N1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0258] _cell_length_b [4.0258] _cell_length_c [4.2216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcIr2NF] _chemical_formula_sum '[Tc1 Ir2 N1 F1]' _cell_volume [68.4195] _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 [ Tc Tc0 1 0.5000 0.5000 0.5000 1 Ir Ir1 2 0.0000 0.5000 0.0000 1 N N2 1 0.0000 0.0000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
oqmd-3293672
GeIrLiNi
data_[Li4Ni4Ge4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8726] _cell_length_b [5.8726] _cell_length_c [5.8726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiNiGeIr] _chemical_formula_sum '[Li4 Ni4 Ge4 Ir4]' _cell_volume [202.5354] _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 [ Li Li0 4 0.2500 0.2500 0.7500 1 Ni Ni1 4 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.0000 0.0000 0.5000 1 ]
agm004679516
As2Ca3PPd9
data_[Ca3As2P1Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.6530] _cell_length_b [6.6530] _cell_length_c [8.0172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ca3As2PPd9] _chemical_formula_sum '[Ca3 As2 P1 Pd9]' _cell_volume [307.3224] _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 2 0.3333 0.6667 0.6688 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 As As2 2 0.3333 0.6667 0.1909 1 P P3 1 0.0000 0.0000 0.5000 1 Pd Pd4 6 0.1425 0.2850 0.3010 1 Pd Pd5 3 0.0000 0.5000 0.0000 1 ]
mp-2272172
AsHoSe
data_[Ho2As2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9084] _cell_length_b [3.9084] _cell_length_c [8.7616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [HoAsSe] _chemical_formula_sum '[Ho2 As2 Se2]' _cell_volume [133.8389] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.2783 1 As As1 2 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.6243 1 ]
agm001381240
AlCrLiRe
data_[Li4Al4Cr4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9550] _cell_length_b [5.9550] _cell_length_c [5.9550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiAlCrRe] _chemical_formula_sum '[Li4 Al4 Cr4 Re4]' _cell_volume [211.1779] _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 [ Li Li0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.2500 0.2500 0.7500 1 Re Re3 4 0.0000 0.0000 0.5000 1 ]
agm003377752
Ho4In4Y3
data_[Y6Ho8In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6426] _cell_length_b [8.6293] _cell_length_c [16.5821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Y3(HoIn)4] _chemical_formula_sum '[Y6 Ho8 In8]' _cell_volume [664.3194] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.0000 0.1182 1 Y Y1 2 0.0000 0.5000 0.0000 1 Ho Ho2 8 0.0000 0.1976 0.6691 1 In In3 4 0.0000 0.3240 0.5000 1 In In4 4 0.0000 0.5000 0.2287 1 ]
agm003684616
B6PaRh12
data_[Pa3B18Rh36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [10.2714] _cell_length_b [10.2714] _cell_length_c [7.9182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pa(BRh2)6] _chemical_formula_sum '[Pa3 B18 Rh36]' _cell_volume [723.4737] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 3 0.0000 0.0000 0.0000 1 B B1 18 0.0432 0.5216 0.2887 1 Rh Rh2 18 0.0000 0.3662 0.5000 1 Rh Rh3 18 0.0865 0.1729 0.3566 1 ]
agm004250137
CrSb2Te
data_[Cr1Sb2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2334] _cell_length_b [3.2334] _cell_length_c [9.2658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrSb2Te] _chemical_formula_sum '[Cr1 Sb2 Te1]' _cell_volume [96.8701] _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 [ Cr Cr0 1 0.5000 0.5000 0.5000 1 Sb Sb1 2 0.0000 0.0000 0.3242 1 Te Te2 1 0.5000 0.5000 0.0000 1 ]
agm002409780
Ag3BHf
data_[Hf1Ag3B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2834] _cell_length_b [5.2834] _cell_length_c [5.2834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfAg3B] _chemical_formula_sum '[Hf1 Ag3 B1]' _cell_volume [147.4825] _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 0.0000 0.0000 0.0000 1 Ag Ag1 3 0.0000 0.0000 0.5000 1 B B2 1 0.5000 0.5000 0.5000 1 ]
agm006037373
Cd4KSr5
data_[K1Sr5Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1228] _cell_length_b [4.1228] _cell_length_c [22.6881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KSr5Cd4] _chemical_formula_sum '[K1 Sr5 Cd4]' _cell_volume [385.6412] _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 0.0000 0.0000 0.0000 1 Sr Sr1 2 0.5000 0.5000 0.1539 1 Sr Sr2 2 0.5000 0.5000 0.3264 1 Sr Sr3 1 0.5000 0.5000 0.5000 1 Cd Cd4 2 0.0000 0.0000 0.2372 1 Cd Cd5 2 0.0000 0.0000 0.4132 1 ]
agm005760589
B12SmSr
data_[Sr4Sm4B48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3079] _cell_length_b [8.3079] _cell_length_c [8.3079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrSmB12] _chemical_formula_sum '[Sr4 Sm4 B48]' _cell_volume [573.4280] _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 [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.0000 0.5000 1 B B2 48 0.1004 0.2500 0.2500 1 ]
agm005443807
AsBeZn4
data_[Be4Zn16As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2130] _cell_length_b [7.2130] _cell_length_c [7.2130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeZn4As] _chemical_formula_sum '[Be4 Zn16 As4]' _cell_volume [375.2767] _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 [ Be Be0 4 0.0000 0.0000 0.0000 1 Zn Zn1 16 0.1254 0.1254 0.3746 1 As As2 4 0.2500 0.2500 0.7500 1 ]
oqmd-8003626
GaPdSc
data_[Sc2Ga2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6299] _cell_length_b [4.6299] _cell_length_c [5.6137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ScGaPd] _chemical_formula_sum '[Sc2 Ga2 Pd2]' _cell_volume [104.2120] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.3333 0.6667 0.7500 1 Ga Ga1 2 0.3333 0.6667 0.2500 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 ]
agm004208461
CuKTe
data_[K4Cu4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4220] _cell_length_b [7.4220] _cell_length_c [7.4220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KCuTe] _chemical_formula_sum '[K4 Cu4 Te4]' _cell_volume [408.8416] _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 4 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
agm005028410
NaS3TiTl
data_[Na4Ti4Tl4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.9702] _cell_length_b [13.5780] _cell_length_c [6.4962] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3380] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NaTiTlS3] _chemical_formula_sum '[Na4 Ti4 Tl4 S12]' _cell_volume [600.6067] _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 4 0.0000 0.4181 0.2500 1 Ti Ti1 4 0.0000 0.0506 0.2500 1 Tl Tl2 4 0.0000 0.2389 0.7500 1 S S3 8 0.2223 0.0411 0.9986 1 S S4 4 0.0000 0.2156 0.2500 1 ]
agm1000017008
NSc
data_[Sc6N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3_2] _cell_length_a [16.9015] _cell_length_b [16.9015] _cell_length_c [6.7204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [145] _chemical_formula_structural [ScN] _chemical_formula_sum '[Sc6 N6]' _cell_volume [1662.5488] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0071 0.9348 0.0205 1 Sc Sc1 3 0.0143 0.8957 0.5478 1 N N2 3 0.0191 0.0734 0.9699 1 N N3 3 0.0351 0.1257 0.4334 1 ]
agm006050749
Dy6Tb4Y
data_[Tb8Dy12Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.5441] _cell_length_b [6.5441] _cell_length_c [17.1325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Tb4Dy6Y] _chemical_formula_sum '[Tb8 Dy12 Y2]' _cell_volume [733.7070] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.1872 0.1872 0.8256 1 Dy Dy1 8 0.1792 0.1792 0.6311 1 Dy Dy2 4 0.0000 0.5000 0.0000 1 Y Y3 2 0.0000 0.0000 0.0000 1 ]
agm003745417
AgDy4Ir
data_[Dy4Ag1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8923] _cell_length_b [4.8923] _cell_length_c [7.0332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy4AgIr] _chemical_formula_sum '[Dy4 Ag1 Ir1]' _cell_volume [168.3383] _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 4 0.0000 0.5000 0.2655 1 Ag Ag1 1 0.5000 0.5000 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 ]
agm005555212
Au2Li2Sr3
data_[Sr12Li8Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.8534] _cell_length_b [8.0806] _cell_length_c [14.8955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [Sr3(LiAu)2] _chemical_formula_sum '[Sr12 Li8 Au8]' _cell_volume [824.9090] _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 [ Sr Sr0 8 0.0859 0.0808 0.1128 1 Sr Sr1 4 0.3849 0.7219 0.2500 1 Li Li2 8 0.4040 0.0696 0.5732 1 Au Au3 4 0.1863 0.1272 0.7500 1 Au Au4 4 0.2919 0.7500 0.0000 1 ]
agm005440667
BaCoLa4
data_[Ba4La16Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.4534] _cell_length_b [9.4534] _cell_length_c [9.4534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaLa4Co] _chemical_formula_sum '[Ba4 La16 Co4]' _cell_volume [844.8121] _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 [ Ba Ba0 4 0.2500 0.2500 0.2500 1 La La1 16 0.1293 0.1293 0.6293 1 Co Co2 4 0.0000 0.0000 0.0000 1 ]
agm002239585
Se3Ta2
data_[Ta8Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.6209] _cell_length_b [6.5867] _cell_length_c [7.0099] _cell_angle_alpha [90.0000] _cell_angle_beta [120.2197] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ta2Se3] _chemical_formula_sum '[Ta8 Se12]' _cell_volume [423.7511] _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 [ Ta Ta0 8 0.0912 0.2626 0.4873 1 Se Se1 8 0.1662 0.0685 0.2390 1 Se Se2 4 0.0000 0.4035 0.7500 1 ]
agm003396002
La2MgSn2
data_[La8Mg4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.9983] _cell_length_b [13.6193] _cell_length_c [6.7312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [La2MgSn2] _chemical_formula_sum '[La8 Mg4 Sn8]' _cell_volume [641.5642] _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 [ La La0 8 0.2052 0.1390 0.0000 1 Mg Mg1 4 0.0000 0.5000 0.2500 1 Sn Sn2 8 0.2389 0.3792 0.0000 1 ]
agm002572652
CoP3Sn
data_[Co1Sn1P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4526] _cell_length_b [4.4526] _cell_length_c [4.4526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CoSnP3] _chemical_formula_sum '[Co1 Sn1 P3]' _cell_volume [88.2774] _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 [ Co Co0 1 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 P P2 3 0.0000 0.0000 0.5000 1 ]
agm001159635
AlDy2Pa
data_[Dy2Pa1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3834] _cell_length_b [3.3834] _cell_length_c [9.0082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy2PaAl] _chemical_formula_sum '[Dy2 Pa1 Al1]' _cell_volume [103.1180] _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 2 0.0000 0.0000 0.2260 1 Pa Pa1 1 0.5000 0.5000 0.5000 1 Al Al2 1 0.5000 0.5000 0.0000 1 ]
agm004396593
CrIrW2
data_[Cr2Ir2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.1750] _cell_length_b [2.7230] _cell_length_c [4.8128] _cell_angle_alpha [90.0000] _cell_angle_beta [99.2531] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CrIrW2] _chemical_formula_sum '[Cr2 Ir2 W4]' _cell_volume [118.6757] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0101 0.5000 0.4991 1 Ir Ir1 2 0.2443 0.0000 0.7499 1 W W2 2 0.2541 0.5000 0.2673 1 W W3 2 0.4915 0.5000 0.9838 1 ]
agm004152886
MgNi2Ta
data_[Mg1Ta1Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1299] _cell_length_b [3.1299] _cell_length_c [6.1288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgTaNi2] _chemical_formula_sum '[Mg1 Ta1 Ni2]' _cell_volume [60.0413] _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 0.5000 0.5000 0.7910 1 Ta Ta1 1 0.0000 0.0000 0.4406 1 Ni Ni2 1 0.0000 0.0000 0.0305 1 Ni Ni3 1 0.5000 0.5000 0.2379 1 ]
agm001497862
IMo2SnTa
data_[Ta1Sn1Mo2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9943] _cell_length_b [4.9943] _cell_length_c [5.3776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaSnMo2I] _chemical_formula_sum '[Ta1 Sn1 Mo2 I1]' _cell_volume [134.1335] _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 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
agm2000044414
In8Te11
data_[In8Te11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P31m] _cell_length_a [14.7011] _cell_length_b [14.7011] _cell_length_c [17.9974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [157] _chemical_formula_structural [In8Te11] _chemical_formula_sum '[In8 Te11]' _cell_volume [3368.4968] _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 6 0.1146 0.8198 0.5067 1 In In1 2 0.3333 0.6667 0.3919 1 Te Te2 6 0.1209 0.6312 0.5047 1 Te Te3 3 0.0000 0.3101 0.5102 1 Te Te4 2 0.3333 0.6667 0.5584 1 ]
agm004782828
N4NdSbTb2
data_[Tb8Nd4Sb4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3510] _cell_length_b [13.5859] _cell_length_c [11.5768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tb2NdSbN4] _chemical_formula_sum '[Tb8 Nd4 Sb4 N16]' _cell_volume [527.0531] _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 [ Tb Tb0 8 0.0000 0.3689 0.0041 1 Nd Nd1 4 0.0000 0.2382 0.7500 1 Sb Sb2 4 0.0000 0.0118 0.2500 1 N N3 8 0.0000 0.2116 0.1066 1 N N4 4 0.0000 0.0000 0.0000 1 N N5 4 0.0000 0.4108 0.2500 1 ]