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agm004966819
AuBiK2Tl6
data_[K12Tl36Bi6Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7536] _cell_length_b [8.7536] _cell_length_c [35.4079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2Tl6BiAu] _chemical_formula_sum '[K12 Tl36 Bi6 Au6]' _cell_volume [2349.6418] _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 [ K K0 6 0.0000 0.0000 0.1514 1 K K1 6 0.0000 0.0000 0.2862 1 Tl Tl2 18 0.0290 0.5145 0.1166 1 Tl Tl3 18 0.0790 0.5395 0.7300 1 Bi Bi4 6 0.0000 0.0000 0.3846 1 Au Au5 3 -0.0000 -0.0000 0.5000 1 Au Au6 3 0.0000 0.0000 0.0000 1 ]
agm001121448
ErRuSc2
data_[Er1Sc2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2652] _cell_length_b [3.2652] _cell_length_c [8.3125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErSc2Ru] _chemical_formula_sum '[Er1 Sc2 Ru1]' _cell_volume [88.6269] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.5000 0.5000 0.5000 1 Sc Sc1 2 0.0000 0.0000 0.1836 1 Ru Ru2 1 0.5000 0.5000 0.0000 1 ]
agm003558717
STe3Y4
data_[Y12Te9S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2066] _cell_length_b [4.2066] _cell_length_c [42.8556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y4Te3S] _chemical_formula_sum '[Y12 Te9 S3]' _cell_volume [656.7386] _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 [ Y Y0 6 0.0000 0.0000 0.1245 1 Y Y1 6 0.0000 0.0000 0.3650 1 Te Te2 6 0.0000 0.0000 0.2544 1 Te Te3 3 -0.0000 -0.0000 0.5000 1 S S4 3 0.0000 0.0000 0.0000 1 ]
agm004508253
Be4GePu2Si3
data_[Pu2Be4Si3Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.9572] _cell_length_b [3.9572] _cell_length_c [9.3629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pu2Be4Si3Ge] _chemical_formula_sum '[Pu2 Be4 Si3 Ge1]' _cell_volume [146.6165] _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 [ Pu Pu0 2 0.0000 0.5000 0.7535 1 Be Be1 2 0.0000 0.5000 0.3661 1 Be Be2 1 0.0000 0.0000 0.0000 1 Be Be3 1 0.5000 0.5000 0.0000 1 Si Si4 2 0.0000 0.5000 0.1285 1 Si Si5 1 0.0000 0.0000 0.5000 1 Ge Ge6 1 0.5000 0.5000 0.5000 1 ]
oqmd-4939250
CuSe2TeTlZr
data_[Zr4Tl4Cu4Te4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9192] _cell_length_b [15.4308] _cell_length_c [10.6086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ZrTlCuTeSe2] _chemical_formula_sum '[Zr4 Tl4 Cu4 Te4 Se8]' _cell_volume [641.5627] _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 [ Zr Zr0 4 0.0000 0.5000 0.0000 1 Tl Tl1 4 0.0000 0.2727 0.2500 1 Cu Cu2 4 0.0000 0.0312 0.7500 1 Te Te3 4 0.0000 0.4177 0.7500 1 Se Se4 8 0.0000 0.1177 0.5578 1 ]
agm005141243
AlGa2La2Rh5
data_[La4Al2Ga4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.0561] _cell_length_b [10.0561] _cell_length_c [3.5224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2AlGa2Rh5] _chemical_formula_sum '[La4 Al2 Ga4 Rh10]' _cell_volume [356.2072] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1747 0.3253 0.0000 1 Al Al1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.1242 0.6242 0.0000 1 Rh Rh3 8 0.0646 0.7977 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 ]
oqmd-6058989
CeCoGeSi2
data_[Ce2Co2Si4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.2200] _cell_length_b [4.2200] _cell_length_c [9.8215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CeCoSi2Ge] _chemical_formula_sum '[Ce2 Co2 Si4 Ge2]' _cell_volume [174.9069] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.3405 1 Co Co1 2 0.0000 0.0000 0.0058 1 Si Si2 4 0.0000 0.5000 0.0952 1 Ge Ge3 2 0.0000 0.0000 0.7654 1 ]
agm2000067885
SbTe2Tl
data_[Tl2Sb2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [18.9791] _cell_length_b [3.7985] _cell_length_c [13.1791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TlSbTe2] _chemical_formula_sum '[Tl2 Sb2 Te4]' _cell_volume [950.1011] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.5000 0.0000 0.1425 1 Sb Sb1 2 0.5000 0.0000 0.3959 1 Te Te2 4 0.3952 0.0000 0.8109 1 ]
agm004621086
Nd2P6PmSm3
data_[Pm2Nd4Sm6P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.0059] _cell_length_b [4.1339] _cell_length_c [8.2622] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2721] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmNd2(SmP2)3] _chemical_formula_sum '[Pm2 Nd4 Sm6 P12]' _cell_volume [598.5736] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.0000 1 Nd Nd1 4 0.1665 0.0000 0.3329 1 Sm Sm2 4 0.1667 0.0000 0.8334 1 Sm Sm3 2 0.0000 0.5000 0.5000 1 P P4 4 0.0009 0.0000 0.7496 1 P P5 4 0.1659 0.5000 0.5852 1 P P6 4 0.1669 0.5000 0.0809 1 ]
agm001633686
CdMgNTi2
data_[Mg1Ti2Cd1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1606] _cell_length_b [4.1606] _cell_length_c [4.3978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgTi2CdN] _chemical_formula_sum '[Mg1 Ti2 Cd1 N1]' _cell_volume [76.1298] _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 0.0000 0.0000 0.5000 1 Ti Ti1 2 0.0000 0.5000 0.0000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
oqmd-2323455
InY2Zr
data_[Y8Zr4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4717] _cell_length_b [7.4717] _cell_length_c [7.4717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y2ZrIn] _chemical_formula_sum '[Y8 Zr4 In4]' _cell_volume [417.1140] _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 [ Y Y0 4 0.0000 0.0000 0.0000 1 Y Y1 4 0.2500 0.2500 0.2500 1 Zr Zr2 4 0.2500 0.2500 0.7500 1 In In3 4 0.0000 0.0000 0.5000 1 ]
agm003886919
Mg2OsPt
data_[Mg4Os2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.7204] _cell_length_b [8.7248] _cell_length_c [2.7337] _cell_angle_alpha [90.0000] _cell_angle_beta [112.2681] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg2OsPt] _chemical_formula_sum '[Mg4 Os2 Pt2]' _cell_volume [126.2622] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.2500 0.0000 1 Os Os1 2 0.0000 0.5000 0.5000 1 Pt Pt2 2 0.0000 0.0000 0.5000 1 ]
agm003906075
Cd2CuW
data_[Cd4Cu2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.0210] _cell_length_b [2.7256] _cell_length_c [5.2787] _cell_angle_alpha [90.0000] _cell_angle_beta [117.8561] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Cd2CuW] _chemical_formula_sum '[Cd4 Cu2 W2]' _cell_volume [140.1935] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0090 0.0000 0.0837 1 Cd Cd1 2 0.2405 0.0000 0.6636 1 Cu Cu2 2 0.4859 0.0000 0.5749 1 W W3 2 0.2646 0.5000 0.1778 1 ]
agm005983201
Cd3RuSm4
data_[Sm4Cd3Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6010] _cell_length_b [3.6010] _cell_length_c [16.0429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm4Cd3Ru] _chemical_formula_sum '[Sm4 Cd3 Ru1]' _cell_volume [208.0338] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.1035 1 Sm Sm1 2 0.0000 0.0000 0.3697 1 Cd Cd2 2 0.5000 0.5000 0.2421 1 Cd Cd3 1 0.5000 0.5000 0.5000 1 Ru Ru4 1 0.5000 0.5000 0.0000 1 ]
agm004069968
Be2ClSr
data_[Sr2Be4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.2390] _cell_length_b [6.2051] _cell_length_c [7.1748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SrBe2Cl] _chemical_formula_sum '[Sr2 Be4 Cl2]' _cell_volume [188.7207] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.7514 1 Be Be1 2 0.0000 0.0000 0.8560 1 Be Be2 2 0.0000 0.5000 0.3502 1 Cl Cl3 2 0.0000 0.0000 0.5424 1 ]
agm001838772
ErIrTh
data_[Er2Th2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5812] _cell_length_b [3.5812] _cell_length_c [11.8294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [ErThIr] _chemical_formula_sum '[Er2 Th2 Ir2]' _cell_volume [151.7151] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.0260 1 Th Th1 2 0.0000 0.0000 0.3031 1 Ir Ir2 2 0.0000 0.0000 0.6709 1 ]
agm002732891
IMoSc2
data_[Sc8Mo4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9340] _cell_length_b [6.9340] _cell_length_c [6.9340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sc2MoI] _chemical_formula_sum '[Sc8 Mo4 I4]' _cell_volume [333.3830] _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 [ Sc Sc0 8 0.2500 0.2500 0.2500 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.5000 1 ]
mp-1519994
EuLaNbO6Sr
data_[Sr2La2Eu2Nb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Eu 1.2000 1.8500 1.1985 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9036] _cell_length_b [6.0808] _cell_length_c [8.4772] _cell_angle_alpha [90.2172] _cell_angle_beta [90.6820] _cell_angle_gamma [90.0391] _symmetry_Int_Tables_number [2] _chemical_formula_structural [SrLaEuNbO6] _chemical_formula_sum '[Sr2 La2 Eu2 Nb2 O12]' _cell_volume [304.2942] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0128 0.0501 0.7499 1 La La1 1 0.0000 0.5000 0.0000 1 La La2 1 0.5000 0.0000 0.5000 1 Eu Eu3 2 0.4837 0.5527 0.7514 1 Nb Nb4 1 0.0000 0.5000 0.5000 1 Nb Nb5 1 0.5000 0.0000 0.0000 1 O O6 2 0.1129 0.5377 0.2738 1 O O7 2 0.1755 0.7784 0.5601 1 O O8 2 0.2215 0.8171 0.9460 1 O O9 2 0.2779 0.3188 0.5586 1 O O10 2 0.3279 0.2814 0.9389 1 O O11 2 0.3967 0.0455 0.2270 1 ]
agm006107639
Dy4ErN5
data_[Dy8Er2N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [7.7461] _cell_length_b [7.7461] _cell_length_c [4.8993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Dy4ErN5] _chemical_formula_sum '[Dy8 Er2 N10]' _cell_volume [293.9662] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.1001 0.2997 0.5000 1 Er Er1 2 0.0000 0.0000 0.0000 1 N N2 8 0.0994 0.2984 0.0000 1 N N3 2 0.0000 0.0000 0.5000 1 ]
agm002602516
Nb3SiY
data_[Y1Nb3Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8035] _cell_length_b [4.8035] _cell_length_c [4.8035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YNb3Si] _chemical_formula_sum '[Y1 Nb3 Si1]' _cell_volume [110.8372] _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 1 0.5000 0.5000 0.5000 1 Nb Nb1 3 0.0000 0.0000 0.5000 1 Si Si2 1 0.0000 0.0000 0.0000 1 ]
agm001053126
AcCoPd
data_[Ac2Co2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6115] _cell_length_b [3.6115] _cell_length_c [9.8868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcCoPd] _chemical_formula_sum '[Ac2 Co2 Pd2]' _cell_volume [128.9535] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.1862 1 Co Co1 1 0.0000 0.0000 0.0000 1 Co Co2 1 0.5000 0.5000 0.5000 1 Pd Pd3 2 0.0000 0.0000 0.3678 1 ]
agm001940932
PPbSn2
data_[Sn6P3Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6531] _cell_length_b [3.6531] _cell_length_c [29.4339] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sn2PPb] _chemical_formula_sum '[Sn6 P3 Pb3]' _cell_volume [340.1833] _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 [ Sn Sn0 6 0.0000 0.0000 0.1082 1 P P1 3 -0.0000 -0.0000 0.5000 1 Pb Pb2 3 0.0000 0.0000 0.0000 1 ]
agm003390381
Ac2Ge2Pd
data_[Ac8Ge8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5213] _cell_length_b [4.5449] _cell_length_c [11.6641] _cell_angle_alpha [90.0000] _cell_angle_beta [117.1927] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Ge2Pd] _chemical_formula_sum '[Ac8 Ge8 Pd4]' _cell_volume [543.2649] _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 [ Ac Ac0 4 0.0942 0.0000 0.8939 1 Ac Ac1 4 0.2074 0.5000 0.6425 1 Ge Ge2 4 0.0319 0.0000 0.4095 1 Ge Ge3 4 0.1180 0.5000 0.1112 1 Pd Pd4 4 0.0643 0.5000 0.3139 1 ]
agm004868584
Fe2MnO4Zn
data_[Mn4Zn4Fe8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.7380] _cell_length_b [8.8946] _cell_length_c [6.2134] _cell_angle_alpha [90.0000] _cell_angle_beta [134.5091] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [MnZn(FeO2)2] _chemical_formula_sum '[Mn4 Zn4 Fe8 O16]' _cell_volume [344.3787] _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 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.2500 0.2500 0.0000 1 Fe Fe2 4 0.0000 0.5000 0.0000 1 Fe Fe3 4 0.2500 0.2500 0.5000 1 O O4 8 0.0188 0.2493 0.0228 1 O O5 8 0.2438 0.4935 0.0024 1 ]
mp-1181883
CaO6Ti2
data_[Ca4Ti8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.0353] _cell_length_b [8.9610] _cell_length_c [5.2257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2897] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CaTi2O6] _chemical_formula_sum '[Ca4 Ti8 O24]' _cell_volume [469.9220] _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 0.2497 0.5032 0.0064 1 Ti Ti1 4 0.0170 0.1720 0.0002 1 Ti Ti2 4 0.4865 0.6621 0.5103 1 O O3 4 0.0953 0.6753 0.1890 1 O O4 4 0.1020 0.5039 0.6473 1 O O5 4 0.1165 0.1829 0.6868 1 O O6 4 0.3920 0.0015 0.8683 1 O O7 4 0.3938 0.6812 0.8287 1 O O8 4 0.3979 0.1774 0.3183 1 ]
agm005768953
Be17CoCr
data_[Be51Cr3Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.1509] _cell_length_b [7.1509] _cell_length_c [10.5613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Be17CrCo] _chemical_formula_sum '[Be51 Cr3 Co3]' _cell_volume [467.7001] _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 [ Be Be0 18 0.0033 0.3090 0.9999 1 Be Be1 9 0.0004 0.5002 0.8480 1 Be Be2 9 0.0077 0.5039 0.4972 1 Be Be3 9 0.0125 0.5062 0.1557 1 Be Be4 3 0.0000 0.0000 0.1033 1 Be Be5 3 0.0000 0.0000 0.8997 1 Cr Cr6 3 0.0000 0.0000 0.6636 1 Co Co7 3 0.0000 0.0000 0.3315 1 ]
agm002692566
Li2MgZr
data_[Li8Mg4Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7014] _cell_length_b [6.7014] _cell_length_c [6.7014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2MgZr] _chemical_formula_sum '[Li8 Mg4 Zr4]' _cell_volume [300.9535] _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 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Zr Zr2 4 0.0000 0.0000 0.5000 1 ]
agm004684487
Br3Ir3Nd8S
data_[Nd24Ir9S3Br9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4431] _cell_length_b [8.4431] _cell_length_c [22.1189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd8Ir3SBr3] _chemical_formula_sum '[Nd24 Ir9 S3 Br9]' _cell_volume [1365.5031] _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 [ Nd Nd0 18 0.0167 0.5084 0.2643 1 Nd Nd1 6 0.0000 0.0000 0.2665 1 Ir Ir2 9 0.0000 0.5000 0.0000 1 S S3 3 -0.0000 -0.0000 0.0000 1 Br Br4 9 0.0000 0.5000 0.5000 1 ]
agm005783708
La4OsPt
data_[La16Os4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.7787] _cell_length_b [7.1645] _cell_length_c [7.2007] _cell_angle_alpha [90.0000] _cell_angle_beta [114.6586] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [La4OsPt] _chemical_formula_sum '[La16 Os4 Pt4]' _cell_volume [739.7810] _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 0.1219 0.4645 0.0618 1 La La1 8 0.1304 0.0354 0.6449 1 Os Os2 4 0.2500 0.2500 0.0000 1 Pt Pt3 4 0.0000 0.2397 0.2500 1 ]
agm003715752
AcPt3Sn
data_[Ac2Sn2Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.7939] _cell_length_b [7.5854] _cell_length_c [5.5245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [AcSnPt3] _chemical_formula_sum '[Ac2 Sn2 Pt6]' _cell_volume [242.7951] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 Sn Sn1 2 0.0000 0.5000 0.0000 1 Pt Pt2 4 0.0961 0.1667 0.0000 1 Pt Pt3 2 0.0000 0.5000 0.5000 1 ]
agm002788111
AlPdSi2
data_[Al4Si8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.6217] _cell_length_b [5.6217] _cell_length_c [11.0456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AlSi2Pd] _chemical_formula_sum '[Al4 Si8 Pd4]' _cell_volume [349.0769] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.5000 1 Si Si1 8 0.2272 0.2500 0.1250 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
agm005736848
Ag6AuZn
data_[Zn2Ag12Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.7256] _cell_length_b [5.8294] _cell_length_c [10.1882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ZnAg6Au] _chemical_formula_sum '[Zn2 Ag12 Au2]' _cell_volume [280.6576] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.0000 0.6706 1 Ag Ag1 4 0.0000 0.2485 0.5819 1 Ag Ag2 4 0.5000 0.2492 0.4191 1 Ag Ag3 2 0.0000 0.0000 0.3318 1 Ag Ag4 2 0.5000 0.0000 0.1681 1 Au Au5 2 0.0000 0.0000 0.8275 1 ]
oqmd-9783294
Ge2NbRh2Ta
data_[Ta4Nb4Ge8Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [9.1352] _cell_length_b [3.9160] _cell_length_c [12.3199] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5350] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TaNb(GeRh)2] _chemical_formula_sum '[Ta4 Nb4 Ge8 Rh8]' _cell_volume [428.4842] _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 1 0.0398 0.5000 0.6148 1 Ta Ta1 1 0.2850 0.5000 0.1111 1 Ta Ta2 1 0.7788 0.5000 0.1106 1 Ta Ta3 1 0.9058 0.0000 0.8613 1 Nb Nb4 1 0.1640 0.0000 0.3666 1 Nb Nb5 1 0.4154 0.0000 0.8549 1 Nb Nb6 1 0.5445 0.5000 0.6035 1 Nb Nb7 1 0.6637 0.0000 0.3583 1 Ge Ge8 1 0.1251 0.0000 0.7599 1 Ge Ge9 1 0.2556 0.5000 0.5075 1 Ge Ge10 1 0.3735 0.0000 0.2530 1 Ge Ge11 1 0.4918 0.5000 0.9951 1 Ge Ge12 1 0.6213 0.0000 0.7422 1 Ge Ge13 1 0.7563 0.5000 0.4969 1 Ge Ge14 1 0.8770 0.0000 0.2498 1 Ge Ge15 1 0.9939 0.5000 0.0036 1 Rh Rh16 1 0.0933 0.0000 0.1402 1 Rh Rh17 1 0.2050 0.5000 0.8959 1 Rh Rh18 1 0.3241 0.0000 0.6420 1 Rh Rh19 1 0.4663 0.5000 0.3878 1 Rh Rh20 1 0.5903 0.0000 0.1357 1 Rh Rh21 1 0.7146 0.5000 0.8851 1 Rh Rh22 1 0.8459 0.0000 0.6362 1 Rh Rh23 1 0.9689 0.5000 0.3883 1 ]
agm003585763
Cu8In3Pm
data_[Pm1In3Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.0918] _cell_length_b [5.0918] _cell_length_c [8.5543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PmIn3Cu8] _chemical_formula_sum '[Pm1 In3 Cu8]' _cell_volume [192.0688] _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 [ Pm Pm0 1 0.0000 0.0000 0.5690 1 In In1 1 0.0000 0.0000 0.9441 1 In In2 1 0.6667 0.3333 0.0607 1 In In3 1 0.6667 0.3333 0.4242 1 Cu Cu4 3 0.1656 0.3312 0.2453 1 Cu Cu5 3 0.5005 0.4995 0.7577 1 Cu Cu6 1 0.3333 0.6667 0.0008 1 Cu Cu7 1 0.3333 0.6667 0.4924 1 ]
agm004107210
CdCoHg2
data_[Cd2Co2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9078] _cell_length_b [4.4948] _cell_length_c [12.7704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CdCoHg2] _chemical_formula_sum '[Cd2 Co2 Hg4]' _cell_volume [166.9086] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 0.5702 1 Co Co1 2 0.0000 0.0000 0.2505 1 Hg Hg2 2 0.0000 0.0000 0.7465 1 Hg Hg3 2 0.0000 0.5000 0.9327 1 ]
agm004250854
HgPt2Sb
data_[Hg2Sb2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2168] _cell_length_b [4.4120] _cell_length_c [11.3173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [HgSbPt2] _chemical_formula_sum '[Hg2 Sb2 Pt4]' _cell_volume [160.6210] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 0.2258 1 Sb Sb1 2 0.0000 0.0000 0.4620 1 Pt Pt2 2 0.0000 0.0000 0.0455 1 Pt Pt3 2 0.0000 0.5000 0.7667 1 ]
agm004904261
AcO8Pr2Sb
data_[Ac1Pr2Sb1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.4910] _cell_length_b [7.3939] _cell_length_c [5.5730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5106] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AcPr2SbO8] _chemical_formula_sum '[Ac1 Pr2 Sb1 O8]' _cell_volume [185.0503] _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 [ Ac Ac0 1 0.0000 0.5000 0.0000 1 Pr Pr1 2 0.5000 0.2533 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 O O3 4 0.0580 0.1974 0.2450 1 O O4 2 0.4222 0.0000 0.8816 1 O O5 2 0.4630 0.5000 0.7433 1 ]
agm004861680
Ac2KTbTe4
data_[K1Ac2Tb1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [8.0328] _cell_length_b [4.6376] _cell_length_c [8.1934] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9470] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KAc2TbTe4] _chemical_formula_sum '[K1 Ac2 Tb1 Te4]' _cell_volume [288.6901] _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 0.0000 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 Ac Ac2 1 0.0000 0.5000 0.5000 1 Tb Tb3 1 0.5000 0.0000 0.5000 1 Te Te4 2 0.2562 0.0000 0.7390 1 Te Te5 2 0.2669 0.5000 0.2657 1 ]
agm005075802
MnO6PbPt
data_[Mn2Pt2Pb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.1711] _cell_length_b [5.1711] _cell_length_c [9.4824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [MnPtPbO6] _chemical_formula_sum '[Mn2 Pt2 Pb2 O12]' _cell_volume [219.5923] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.7500 1 Pt Pt1 2 0.3333 0.6667 0.2500 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 O O3 12 0.0109 0.3700 0.6358 1 ]
agm002851786
Mg2TcTe
data_[Mg8Tc4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [10.2213] _cell_length_b [10.2213] _cell_length_c [4.9770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Mg2TcTe] _chemical_formula_sum '[Mg8 Tc4 Te4]' _cell_volume [519.9652] _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 0.0000 0.2500 0.6250 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
agm003647072
HgNa5Tl4
data_[Na5Tl4Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7356] _cell_length_b [3.7356] _cell_length_c [19.8086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na5Tl4Hg] _chemical_formula_sum '[Na5 Tl4 Hg1]' _cell_volume [276.4173] _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 0.5000 0.5000 0.0933 1 Na Na1 2 0.5000 0.5000 0.2977 1 Na Na2 1 0.5000 0.5000 0.5000 1 Tl Tl3 2 0.0000 0.0000 0.1954 1 Tl Tl4 2 0.0000 0.0000 0.3982 1 Hg Hg5 1 0.0000 0.0000 0.0000 1 ]
agm004075988
LiOs2Sb
data_[Li1Sb1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9251] _cell_length_b [2.9251] _cell_length_c [8.2811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiSbOs2] _chemical_formula_sum '[Li1 Sb1 Os2]' _cell_volume [70.8558] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.7961 1 Sb Sb1 1 0.0000 0.0000 0.4644 1 Os Os2 1 0.0000 0.0000 0.0236 1 Os Os3 1 0.5000 0.5000 0.2158 1 ]
agm001497555
CMg2MoN
data_[Mg2Mo1C1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7526] _cell_length_b [3.7526] _cell_length_c [5.0472] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2MoCN] _chemical_formula_sum '[Mg2 Mo1 C1 N1]' _cell_volume [71.0732] _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 2 0.0000 0.5000 0.0000 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 C C2 1 0.0000 0.0000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
mp-505731
Ba2CoO8P2
data_[Ba8Co4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3856] _cell_length_b [9.0197] _cell_length_c [17.0980] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3689] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ba2Co(PO4)2] _chemical_formula_sum '[Ba8 Co4 P8 O32]' _cell_volume [792.6839] _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 0.3105 0.7022 0.0186 1 Ba Ba1 4 0.4788 0.1560 0.7306 1 Co Co2 4 0.0956 0.0171 0.8645 1 P P3 4 0.0821 0.1096 0.3339 1 P P4 4 0.3146 0.0933 0.0766 1 O O5 4 0.1063 0.0248 0.2567 1 O O6 4 0.1335 0.2076 0.1004 1 O O7 4 0.1862 0.2290 0.8297 1 O O8 4 0.2068 0.6121 0.1657 1 O O9 4 0.2502 0.5615 0.6071 1 O O10 4 0.2585 0.0309 0.4117 1 O O11 4 0.2831 0.0988 0.9845 1 O O12 4 0.3956 0.6327 0.3748 1 ]
oqmd-8970734
Cu3Lu4N3W2
data_[Lu16Cu12W8N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.7623] _cell_length_b [5.6825] _cell_length_c [13.6745] _cell_angle_alpha [90.0000] _cell_angle_beta [104.3539] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Lu4Cu3W2N3] _chemical_formula_sum '[Lu16 Cu12 W8 N12]' _cell_volume [734.9103] _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 [ Lu Lu0 8 0.1196 0.0776 0.6075 1 Lu Lu1 8 0.2101 0.0908 0.8925 1 Cu Cu2 8 0.1230 0.4640 0.7481 1 Cu Cu3 4 0.0000 0.1658 0.2500 1 W W4 8 0.0615 0.5862 0.9305 1 N N5 8 0.0833 0.2477 0.9998 1 N N6 4 0.2500 0.2500 0.5000 1 ]
agm004863549
Er2HoSc4Th
data_[Ho1Er2Th1Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9055] _cell_length_b [4.9055] _cell_length_c [9.2081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoEr2ThSc4] _chemical_formula_sum '[Ho1 Er2 Th1 Sc4]' _cell_volume [221.5868] _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 [ Ho Ho0 1 0.0000 0.0000 0.0000 1 Er Er1 1 0.0000 0.0000 0.5000 1 Er Er2 1 0.5000 0.5000 0.0000 1 Th Th3 1 0.5000 0.5000 0.5000 1 Sc Sc4 4 0.0000 0.5000 0.2521 1 ]
agm005853970
ReTc2Ti2
data_[Ti4Re2Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.1103] _cell_length_b [16.4430] _cell_length_c [3.0644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ti2ReTc2] _chemical_formula_sum '[Ti4 Re2 Tc4]' _cell_volume [156.7213] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.4049 0.5000 1 Tc Tc1 4 0.0000 0.1927 0.0000 1 Re Re2 2 0.0000 0.0000 0.0000 1 ]
agm001786429
AlAsKSe2
data_[K1Al1As1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1657] _cell_length_b [5.1657] _cell_length_c [4.8630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KAlAsSe2] _chemical_formula_sum '[K1 Al1 As1 Se2]' _cell_volume [129.7667] _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 Al Al1 1 0.0000 0.0000 0.0000 1 As As2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
agm003601975
FePmSi
data_[Pm2Fe2Si2] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0498] _cell_length_b [4.0498] _cell_length_c [6.8724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PmFeSi] _chemical_formula_sum '[Pm2 Fe2 Si2]' _cell_volume [112.7100] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.1851 1 Fe Fe1 2 0.0000 0.0000 0.5000 1 Si Si2 2 0.0000 0.5000 0.6663 1 ]
agm003460749
CuRb4S2
data_[Rb12Cu3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7903] _cell_length_b [5.7903] _cell_length_c [28.0570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb4CuS2] _chemical_formula_sum '[Rb12 Cu3 S6]' _cell_volume [814.6650] _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 [ Rb Rb0 6 0.0000 0.0000 0.2045 1 Rb Rb1 6 0.0000 0.0000 0.3862 1 Cu Cu2 3 0.0000 0.0000 0.0000 1 S S3 6 0.0000 0.0000 0.0768 1 ]
agm004708536
Pd4RbSe12Ta3
data_[Rb3Ta9Pd12Se36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [15.0154] _cell_length_b [15.0154] _cell_length_c [8.3111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [RbTa3(PdSe3)4] _chemical_formula_sum '[Rb3 Ta9 Pd12 Se36]' _cell_volume [1622.7978] _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 [ Rb Rb0 3 0.0000 0.0000 0.0000 1 Ta Ta1 9 0.0000 0.5553 0.0000 1 Pd Pd2 9 0.0000 0.4462 0.5000 1 Pd Pd3 3 0.0000 0.0000 0.5000 1 Se Se4 18 0.0487 0.4683 0.7969 1 Se Se5 9 -0.0000 0.6075 0.5000 1 Se Se6 9 0.0000 0.8352 0.5000 1 ]
agm005916371
Bi3InN
data_[In2Bi6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9290] _cell_length_b [6.5891] _cell_length_c [9.2830] _cell_angle_alpha [73.5026] _cell_angle_beta [88.6702] _cell_angle_gamma [73.6945] _symmetry_Int_Tables_number [2] _chemical_formula_structural [InBi3N] _chemical_formula_sum '[In2 Bi6 N2]' _cell_volume [276.9266] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.2344 0.6155 0.5602 1 Bi Bi1 2 0.1308 0.3536 0.1652 1 Bi Bi2 2 0.2877 0.0599 0.6581 1 Bi Bi3 2 0.3366 0.8155 0.0858 1 N N4 2 0.0502 0.9271 0.8626 1 ]
agm004835392
AcK2SmTe4
data_[K2Ac1Sm1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [8.1679] _cell_length_b [4.7096] _cell_length_c [8.7043] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1370] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2AcSmTe4] _chemical_formula_sum '[K2 Ac1 Sm1 Te4]' _cell_volume [318.1939] _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 0.5000 0.5000 1 K K1 1 0.5000 0.0000 0.5000 1 Ac Ac2 1 0.0000 0.0000 0.0000 1 Sm Sm3 1 0.5000 0.5000 0.0000 1 Te Te4 2 0.2529 0.5000 0.2206 1 Te Te5 2 0.2740 0.0000 0.7861 1 ]
agm002655642
Ca2MoPd
data_[Ca8Mo4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1910] _cell_length_b [7.1910] _cell_length_c [7.1910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2MoPd] _chemical_formula_sum '[Ca8 Mo4 Pd4]' _cell_volume [371.8570] _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 Mo Mo1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
agm005550405
Ca15Sm2Sr2
data_[Sr6Ca45Sm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [12.5619] _cell_length_b [12.5619] _cell_length_c [18.7191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2Ca15Sm2] _chemical_formula_sum '[Sr6 Ca45 Sm6]' _cell_volume [2558.1493] _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 [ Sr Sr0 6 0.0000 0.0000 0.3230 1 Ca Ca1 18 0.0000 0.2907 0.0000 1 Ca Ca2 18 0.0010 0.5005 0.8518 1 Ca Ca3 9 0.0000 0.5000 0.5000 1 Sm Sm4 6 0.0000 0.0000 0.0928 1 ]
agm006044707
H4RuTc8
data_[Tc16H8Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4599] _cell_length_b [2.8129] _cell_length_c [9.3389] _cell_angle_alpha [90.0000] _cell_angle_beta [128.8302] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tc8H4Ru] _chemical_formula_sum '[Tc16 H8 Ru2]' _cell_volume [275.4438] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0376 0.5000 0.2407 1 Tc Tc1 4 0.1257 0.0000 0.0919 1 Tc Tc2 4 0.1618 0.0000 0.8220 1 Tc Tc3 4 0.2010 0.0000 0.5729 1 H H4 4 0.1500 0.5000 0.9649 1 H H5 4 0.1689 0.0000 0.3352 1 Ru Ru6 2 0.0000 0.5000 0.5000 1 ]
oqmd-9652087
CuHoSb2
data_[Ho2Cu2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3031] _cell_length_b [4.3031] _cell_length_c [9.7890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [HoCuSb2] _chemical_formula_sum '[Ho2 Cu2 Sb4]' _cell_volume [181.2619] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.7499 1 Cu Cu1 2 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 Sb Sb3 2 0.0000 0.5000 0.3370 1 ]
oqmd-9757489
B2DyP2Rh2Y
data_[Dy1Y1B2P2Rh2] 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 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9348] _cell_length_b [3.9348] _cell_length_c [8.2589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [DyYB2(PRh)2] _chemical_formula_sum '[Dy1 Y1 B2 P2 Rh2]' _cell_volume [127.8708] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.8057 1 Y Y1 1 0.5000 0.5000 0.1931 1 B B2 1 0.0000 0.0000 0.3890 1 B B3 1 0.5000 0.5000 0.6116 1 P P4 1 0.0000 0.0000 0.1491 1 P P5 1 0.5000 0.5000 0.8510 1 Rh Rh6 2 0.0000 0.5000 0.5003 1 ]
agm001650761
HPtSn2Te
data_[Sn2Te1H1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3600] _cell_length_b [5.3600] _cell_length_c [3.7066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sn2TeHPt] _chemical_formula_sum '[Sn2 Te1 H1 Pt1]' _cell_volume [106.4903] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.0000 0.5000 0.0000 1 Te Te1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
agm004665857
Ac3Li2Pd6Sn
data_[Li2Ac3Sn1Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9997] _cell_length_b [5.9997] _cell_length_c [8.8233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li2Ac3SnPd6] _chemical_formula_sum '[Li2 Ac3 Sn1 Pd6]' _cell_volume [275.0570] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3333 0.6667 0.0199 1 Ac Ac1 2 0.3333 0.6667 0.6149 1 Ac Ac2 1 0.0000 0.0000 0.0000 1 Sn Sn3 1 0.0000 0.0000 0.5000 1 Pd Pd4 6 0.1774 0.3547 0.2673 1 ]
agm003829431
AsIn2Zn
data_[Zn2In4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.6266] _cell_length_b [4.6266] _cell_length_c [8.4995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ZnIn2As] _chemical_formula_sum '[Zn2 In4 As2]' _cell_volume [181.9384] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 In In1 2 0.0000 0.0000 0.0000 1 In In2 2 0.0000 0.5000 0.7500 1 As As3 2 0.0000 0.5000 0.2500 1 ]
agm003354702
Ag2S8Sn3
data_[Ag4Sn6S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 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 [12.6799] _cell_length_b [7.3399] _cell_length_c [6.6465] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1537] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag2Sn3S8] _chemical_formula_sum '[Ag4 Sn6 S16]' _cell_volume [608.8947] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.2160 0.5000 0.5674 1 Sn Sn1 4 0.0000 0.2553 0.0000 1 Sn Sn2 2 0.0000 0.0000 0.5000 1 S S3 8 0.1277 0.2291 0.3625 1 S S4 4 0.1129 0.0000 0.8623 1 S S5 4 0.1140 0.5000 0.8835 1 ]
agm005758175
CeI6Nd2
data_[Ce2Nd4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.4340] _cell_length_b [4.2528] _cell_length_c [9.5718] _cell_angle_alpha [90.0000] _cell_angle_beta [111.4249] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce(NdI3)2] _chemical_formula_sum '[Ce2 Nd4 I12]' _cell_volume [774.3247] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.0000 1 Nd Nd1 4 0.1740 0.0000 0.3515 1 I I2 4 0.0035 0.0000 0.2532 1 I I3 4 0.1633 0.5000 0.5891 1 I I4 4 0.1670 0.5000 0.0938 1 ]
agm003431859
ErRh3Tm2
data_[Er1Tm2Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3861] _cell_length_b [3.3861] _cell_length_c [10.1285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErTm2Rh3] _chemical_formula_sum '[Er1 Tm2 Rh3]' _cell_volume [116.1331] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.5000 0.5000 0.5000 1 Tm Tm1 2 0.5000 0.5000 0.1662 1 Rh Rh2 2 0.0000 0.0000 0.3320 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
agm001815786
MnNd2Tb
data_[Tb1Nd2Mn1] 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 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6265] _cell_length_b [3.6265] _cell_length_c [8.9275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbNd2Mn] _chemical_formula_sum '[Tb1 Nd2 Mn1]' _cell_volume [117.4100] _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 1 0.5000 0.5000 0.5000 1 Nd Nd1 2 0.0000 0.0000 0.2102 1 Mn Mn2 1 0.5000 0.5000 0.0000 1 ]
agm004578643
Ag2AuI6Tl2
data_[Tl4Ag4Au2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.6655] _cell_length_b [7.9670] _cell_length_c [7.1299] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7865] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl2Ag2AuI6] _chemical_formula_sum '[Tl4 Ag4 Au2 I12]' _cell_volume [890.7690] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2445 0.5000 0.1921 1 Ag Ag1 4 0.0440 0.0000 0.2235 1 Au Au2 2 0.0000 0.5000 0.5000 1 I I3 8 0.0732 0.2590 0.7880 1 I I4 4 0.2154 0.0000 0.3078 1 ]
agm003085311
InKSn
data_[K4In4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [14.0886] _cell_length_b [4.4600] _cell_length_c [7.0382] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5411] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KInSn] _chemical_formula_sum '[K4 In4 Sn4]' _cell_volume [434.7766] _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 2 0.1960 0.0000 0.1260 1 K K1 2 0.2738 0.5000 0.6679 1 In In2 2 0.0331 0.0000 0.6429 1 In In3 2 0.4674 0.0000 0.9182 1 Sn Sn4 2 0.0480 0.5000 0.3379 1 Sn Sn5 2 0.4028 0.5000 0.2284 1 ]
agm005196336
AcLaNSn
data_[Ac2La2Sn2N2] 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 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.9878] _cell_length_b [4.9878] _cell_length_c [9.4335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [AcLaSnN] _chemical_formula_sum '[Ac2 La2 Sn2 N2]' _cell_volume [234.6897] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1 La La1 2 0.0000 0.5000 0.1685 1 Sn Sn2 2 0.0000 0.5000 0.8009 1 N N3 2 0.0000 0.5000 0.4071 1 ]
agm003772078
DyGa6Pu
data_[Dy1Pu1Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.2110] _cell_length_b [6.2110] _cell_length_c [4.6433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [DyPuGa6] _chemical_formula_sum '[Dy1 Pu1 Ga6]' _cell_volume [155.1235] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.0000 1 Pu Pu1 1 0.3333 0.6667 0.5000 1 Ga Ga2 3 0.3650 0.1825 0.5000 1 Ga Ga3 3 0.5156 0.0313 0.0000 1 ]
agm003790935
Cr2KTa
data_[K2Ta2Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.1271] _cell_length_b [4.6914] _cell_length_c [10.0673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [KTaCr2] _chemical_formula_sum '[K2 Ta2 Cr4]' _cell_volume [147.6952] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.0000 1 Ta Ta1 2 0.0000 0.5000 0.5000 1 Cr Cr2 4 0.0000 0.0000 0.2996 1 ]
agm003627221
Ce2IrSe
data_[Ce4Ir2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.0576] _cell_length_b [5.8950] _cell_length_c [8.5367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Ce2IrSe] _chemical_formula_sum '[Ce4 Ir2 Se2]' _cell_volume [204.1920] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.1569 1 Ce Ce1 2 0.0000 0.0000 0.6168 1 Ir Ir2 2 0.0000 0.5000 0.6189 1 Se Se3 2 0.0000 0.5000 0.1084 1 ]
agm002977088
Co2FeGe2
data_[Fe2Co4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7240] _cell_length_b [6.7240] _cell_length_c [2.6749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Fe(CoGe)2] _chemical_formula_sum '[Fe2 Co4 Ge4]' _cell_volume [120.9401] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.1430 0.6430 0.5000 1 Ge Ge2 4 0.1565 0.3435 0.0000 1 ]
agm003569558
Nd3SmTm6
data_[Nd6Sm2Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [12.9896] _cell_length_b [3.5206] _cell_length_c [14.2661] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2371] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Nd3SmTm6] _chemical_formula_sum '[Nd6 Sm2 Tm12]' _cell_volume [642.0216] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0753 0.2500 0.1005 1 Nd Nd1 2 0.3716 0.7500 0.4957 1 Nd Nd2 2 0.4211 0.2500 0.9019 1 Sm Sm3 2 0.0410 0.2500 0.7204 1 Tm Tm4 2 0.1195 0.2500 0.4863 1 Tm Tm5 2 0.1942 0.7500 0.9258 1 Tm Tm6 2 0.2209 0.7500 0.2866 1 Tm Tm7 2 0.2710 0.7500 0.6998 1 Tm Tm8 2 0.3452 0.2500 0.1229 1 Tm Tm9 2 0.4991 0.7500 0.3091 1 ]
agm004514208
IrPt3Si4Y2
data_[Y2Si4Ir1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1141] _cell_length_b [4.1141] _cell_length_c [10.1173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Y2Si4IrPt3] _chemical_formula_sum '[Y2 Si4 Ir1 Pt3]' _cell_volume [171.2388] _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 0.7514 1 Si Si1 2 0.0000 0.5000 0.3641 1 Si Si2 1 0.0000 0.0000 0.0000 1 Si Si3 1 0.5000 0.5000 0.0000 1 Ir Ir4 1 0.5000 0.5000 0.5000 1 Pt Pt5 2 0.0000 0.5000 0.1272 1 Pt Pt6 1 0.0000 0.0000 0.5000 1 ]
oqmd-9136309
AsClF6O2
data_[As1Cl1O2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.4575] _cell_length_b [5.3498] _cell_length_c [4.5681] _cell_angle_alpha [90.0000] _cell_angle_beta [91.0890] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AsCl(OF3)2] _chemical_formula_sum '[As1 Cl1 O2 F6]' _cell_volume [108.9152] _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 [ As As0 1 0.0000 0.0000 0.0000 1 Cl Cl1 1 0.5000 0.5000 0.5000 1 O O2 2 0.2350 0.5000 0.3037 1 F F3 4 0.2262 0.2313 0.8437 1 F F4 2 0.2331 0.0000 0.3115 1 ]
agm004623656
Ba2O6PtRb3
data_[Rb6Ba4Pt2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4853] _cell_length_b [11.2651] _cell_length_c [6.8173] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3523] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Ba2PtO6] _chemical_formula_sum '[Rb6 Ba4 Pt2 O12]' _cell_volume [472.7245] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.1579 0.5000 1 Rb Rb1 2 0.0000 0.5000 0.5000 1 Ba Ba2 4 0.0000 0.3327 0.0000 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 O O4 8 0.1933 0.1316 0.1842 1 O O5 4 0.2058 0.0000 0.8166 1 ]
agm003386650
DySc2Tm2
data_[Dy4Tm8Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.8729] _cell_length_b [6.8665] _cell_length_c [5.9498] _cell_angle_alpha [90.0000] _cell_angle_beta [98.0890] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Dy(TmSc)2] _chemical_formula_sum '[Dy4 Tm8 Sc8]' _cell_volume [561.1293] _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 [ Dy Dy0 4 0.3031 0.6233 0.3504 1 Tm Tm1 4 0.0984 0.6241 0.6189 1 Tm Tm2 4 0.3026 0.1268 0.3543 1 Sc Sc3 4 0.0998 0.1261 0.6152 1 Sc Sc4 4 0.4999 0.6250 0.7501 1 ]
agm005563827
Sb2Si2Sm5
data_[Sm20Si8Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [15.4489] _cell_length_b [7.9986] _cell_length_c [8.0307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Sm5(SiSb)2] _chemical_formula_sum '[Sm20 Si8 Sb8]' _cell_volume [992.3548] _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 [ Sm Sm0 16 0.1282 0.1725 0.6715 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Si Si2 8 0.0000 0.1201 0.3802 1 Sb Sb3 8 0.2068 0.0000 0.0000 1 ]
agm001964342
IPdSm2
data_[Sm6Pd3I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6016] _cell_length_b [3.6016] _cell_length_c [31.5012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2PdI] _chemical_formula_sum '[Sm6 Pd3 I3]' _cell_volume [353.8749] _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 [ Sm Sm0 6 0.0000 0.0000 0.0846 1 Pd Pd1 3 0.0000 0.0000 0.0000 1 I I2 3 -0.0000 -0.0000 0.5000 1 ]
agm003553483
Ag3CdSr4
data_[Sr4Cd1Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4810] _cell_length_b [4.8652] _cell_length_c [12.1214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Sr4CdAg3] _chemical_formula_sum '[Sr4 Cd1 Ag3]' _cell_volume [264.2580] _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 0.0000 0.0000 0.1446 1 Sr Sr1 1 0.0000 0.5000 0.8532 1 Sr Sr2 1 0.5000 0.0000 0.6387 1 Sr Sr3 1 0.5000 0.5000 0.3642 1 Cd Cd4 1 0.5000 0.5000 0.0691 1 Ag Ag5 1 0.0000 0.0000 0.4314 1 Ag Ag6 1 0.0000 0.5000 0.5703 1 Ag Ag7 1 0.5000 0.0000 0.9284 1 ]
agm001165811
Cd3Pm12Te5
data_[Pm96Cd24Te40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [18.2939] _cell_length_b [18.2939] _cell_length_c [18.2939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Pm12Cd3Te5] _chemical_formula_sum '[Pm96 Cd24 Te40]' _cell_volume [6122.3791] _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 [ Pm Pm0 96 0.0149 0.0742 0.6515 1 Cd Cd1 24 0.0000 0.2500 0.1250 1 Te Te2 24 0.0000 0.2500 0.3750 1 Te Te3 16 0.0000 0.0000 0.0000 1 ]
agm002550117
I3NaRb
data_[Rb1Na1I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.8800] _cell_length_b [6.8800] _cell_length_c [6.8800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbNaI3] _chemical_formula_sum '[Rb1 Na1 I3]' _cell_volume [325.6555] _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 Na Na1 1 0.5000 0.5000 0.5000 1 I I2 3 0.0000 0.0000 0.5000 1 ]
agm001577696
Al2FeRbSb
data_[Rb1Al2Fe1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6127] _cell_length_b [5.6127] _cell_length_c [4.5932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbAl2FeSb] _chemical_formula_sum '[Rb1 Al2 Fe1 Sb1]' _cell_volume [144.6974] _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 Al Al1 2 0.0000 0.5000 0.0000 1 Fe Fe2 1 0.0000 0.0000 0.5000 1 Sb Sb3 1 0.5000 0.5000 0.5000 1 ]
oqmd-4120426
MgP
data_[Mg1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4853] _cell_length_b [3.4853] _cell_length_c [2.8187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgP] _chemical_formula_sum '[Mg1 P1]' _cell_volume [34.2407] _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 0.0000 1 P P1 1 0.0000 0.0000 0.5000 1 ]
agm003947154
ClCu2Ru
data_[Cu4Ru2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8130] _cell_length_b [4.0155] _cell_length_c [11.9443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Cu2RuCl] _chemical_formula_sum '[Cu4 Ru2 Cl2]' _cell_volume [134.9153] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.9580 1 Cu Cu1 2 0.0000 0.5000 0.8381 1 Ru Ru2 2 0.0000 0.0000 0.5211 1 Cl Cl3 2 0.0000 0.5000 0.1828 1 ]
agm006036745
AcNd4Sm3
data_[Ac2Nd8Sm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [10.4333] _cell_length_b [7.4104] _cell_length_c [7.3983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [53] _chemical_formula_structural [AcNd4Sm3] _chemical_formula_sum '[Ac2 Nd8 Sm6]' _cell_volume [571.9973] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.0000 1 Nd Nd1 4 0.2500 0.2446 0.7500 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Nd Nd3 2 0.0000 0.5000 0.5000 1 Sm Sm4 4 0.2500 0.2449 0.2500 1 Sm Sm5 2 0.0000 0.0000 0.5000 1 ]
agm002750183
PtWY2
data_[Y8Pt4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0131] _cell_length_b [7.0131] _cell_length_c [7.0131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Y2PtW] _chemical_formula_sum '[Y8 Pt4 W4]' _cell_volume [344.9263] _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 [ Y Y0 8 0.2500 0.2500 0.2500 1 Pt Pt1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
agm001022740
AcCdSm
data_[Ac4Sm4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9829] _cell_length_b [3.8092] _cell_length_c [9.4923] _cell_angle_alpha [90.0000] _cell_angle_beta [118.3185] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcSmCd] _chemical_formula_sum '[Ac4 Sm4 Cd4]' _cell_volume [413.2578] _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 [ Ac Ac0 4 0.1461 0.0000 0.8076 1 Sm Sm1 4 0.1221 0.5000 0.4592 1 Cd Cd2 4 0.1156 0.0000 0.1640 1 ]
agm005667118
As2PmTb
data_[Tb4Pm4As8] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.9230] _cell_length_b [5.9230] _cell_length_c [11.8519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [TbPmAs2] _chemical_formula_sum '[Tb4 Pm4 As8]' _cell_volume [415.7937] _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 4 0.0000 0.0000 0.5000 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 As As2 8 0.0000 0.0000 0.2524 1 ]
agm005523057
Ag3Mo5
data_[Ag6Mo10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.1339] _cell_length_b [8.1339] _cell_length_c [4.7993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Ag3Mo5] _chemical_formula_sum '[Ag6 Mo10]' _cell_volume [274.9836] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 6 0.0000 0.4032 0.7500 1 Mo Mo1 6 0.0000 0.1889 0.2500 1 Mo Mo2 4 0.3333 0.6667 0.0000 1 ]
agm004953499
Cr2FeMnO6
data_[Mn1Cr2Fe1O6] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0314] _cell_length_b [5.0493] _cell_length_c [5.3826] _cell_angle_alpha [62.5461] _cell_angle_beta [89.7536] _cell_angle_gamma [61.0650] _symmetry_Int_Tables_number [1] _chemical_formula_structural [MnCr2FeO6] _chemical_formula_sum '[Mn1 Cr2 Fe1 O6]' _cell_volume [101.8968] _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 1 0.6881 0.6260 0.0575 1 Cr Cr1 1 0.4860 0.0286 0.4577 1 Cr Cr2 1 0.9854 0.0359 0.9497 1 Fe Fe3 1 0.1811 0.6353 0.5447 1 O O4 1 0.0952 0.1119 0.2635 1 O O5 1 0.2672 0.1611 0.7367 1 O O6 1 0.3829 0.5337 0.2479 1 O O7 1 0.5838 0.5292 0.7564 1 O O8 1 0.7826 0.8295 0.2515 1 O O9 1 0.8862 0.8321 0.7496 1 ]
agm003306798
Cd3Sm2Sn2
data_[Sm4Cd6Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.2565] _cell_length_b [21.3423] _cell_length_c [4.3115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sm2Cd3Sn2] _chemical_formula_sum '[Sm4 Cd6 Sn4]' _cell_volume [391.6754] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.1643 0.0000 1 Cd Cd1 4 0.0000 0.4339 0.5000 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.0000 0.2965 0.5000 1 ]
agm005790396
Nb3Tc2V
data_[Nb3V1Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1808] _cell_length_b [3.1808] _cell_length_c [9.6027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb3VTc2] _chemical_formula_sum '[Nb3 V1 Tc2]' _cell_volume [97.1548] _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 [ Nb Nb0 2 0.0000 0.0000 0.3334 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 V V2 1 0.5000 0.5000 0.5000 1 Tc Tc3 2 0.5000 0.5000 0.1666 1 ]
oqmd-3524672
BeSbY
data_[Y4Be4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6776] _cell_length_b [6.6776] _cell_length_c [6.6776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YBeSb] _chemical_formula_sum '[Y4 Be4 Sb4]' _cell_volume [297.7610] _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 [ Y Y0 4 0.2500 0.2500 0.2500 1 Be Be1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
agm005513259
Ca4MgZn
data_[Ca8Mg2Zn2] 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 [Pmma] _cell_length_a [11.7605] _cell_length_b [3.7129] _cell_length_c [9.4267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [Ca4MgZn] _chemical_formula_sum '[Ca8 Mg2 Zn2]' _cell_volume [411.6173] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0822 0.5000 0.3457 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Ca Ca2 2 0.2500 0.5000 0.7778 1 Mg Mg3 2 0.2500 0.0000 0.1268 1 Zn Zn4 2 0.2500 0.0000 0.5087 1 ]
oqmd-9192186
Te2V
data_[V8Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [3.5707] _cell_length_b [6.2008] _cell_length_c [31.1583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [20] _chemical_formula_structural [VTe2] _chemical_formula_sum '[V8 Te16]' _cell_volume [689.8723] _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 [ V V0 8 0.2417 0.0006 0.3841 1 Te Te1 8 0.2418 0.3329 0.4404 1 Te Te2 8 0.2422 0.3335 0.3276 1 ]
agm003954463
AgCl2Os
data_[Ag1Os1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0307] _cell_length_b [3.0307] _cell_length_c [9.4798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgOsCl2] _chemical_formula_sum '[Ag1 Os1 Cl2]' _cell_volume [87.0737] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.5000 0.5000 0.5000 1 Os Os1 1 0.5000 0.5000 0.0000 1 Cl Cl2 2 0.0000 0.0000 0.1778 1 ]
agm004083066
ClCuTc
data_[Cu1Tc1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3148] _cell_length_b [4.3148] _cell_length_c [2.7222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CuTcCl] _chemical_formula_sum '[Cu1 Tc1 Cl1]' _cell_volume [43.8906] _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 0.0000 0.0000 0.5000 1 Cu Cu1 1 0.3333 0.6667 0.0000 1 Cl Cl2 1 0.6667 0.3333 0.5000 1 ]
oqmd-9207292
Br4CeH2U
data_[Ce1U1H2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 U 1.3800 1.7500 0.9913 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.9681] _cell_length_b [3.9681] _cell_length_c [14.9547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CeU(HBr2)2] _chemical_formula_sum '[Ce1 U1 H2 Br4]' _cell_volume [203.9228] _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 [ Ce Ce0 1 0.0000 0.0000 0.0000 1 U U1 1 0.0000 0.0000 0.5000 1 H H2 1 0.3333 0.6667 0.5000 1 H H3 1 0.6667 0.3333 0.0000 1 Br Br4 2 0.3333 0.6667 0.1343 1 Br Br5 2 0.6667 0.3333 0.3695 1 ]
agm001833820
CuLuSc
data_[Lu2Sc2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3140] _cell_length_b [3.3140] _cell_length_c [11.8099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LuScCu] _chemical_formula_sum '[Lu2 Sc2 Cu2]' _cell_volume [129.7025] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 2 0.0000 0.0000 0.0235 1 Sc Sc1 2 0.0000 0.0000 0.3035 1 Cu Cu2 2 0.0000 0.0000 0.6730 1 ]