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agm001183815
AcAg4Rh
data_[Ac4Ag16Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9342] _cell_length_b [7.9342] _cell_length_c [7.9342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcAg4Rh] _chemical_formula_sum '[Ac4 Ag16 Rh4]' _cell_volume [499.4760] _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 0.0000 0.0000 0.0000 1 Ag Ag1 16 0.1239 0.1239 0.3761 1 Rh Rh2 4 0.2500 0.2500 0.7500 1 ]
agm003880210
Pb2ScW
data_[Sc2Pb4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.7277] _cell_length_b [4.8930] _cell_length_c [11.0027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [ScPb2W] _chemical_formula_sum '[Sc2 Pb4 W2]' _cell_volume [200.6902] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.4630 1 Pb Pb1 2 0.0000 0.0000 0.0550 1 Pb Pb2 2 0.0000 0.5000 0.7108 1 W W3 2 0.0000 0.5000 0.2712 1 ]
agm002870925
AsOSn2
data_[Sn8As4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.4382] _cell_length_b [5.4382] _cell_length_c [13.2464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Sn2AsO] _chemical_formula_sum '[Sn8 As4 O4]' _cell_volume [391.7545] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 8 0.1667 0.2500 0.6250 1 As As1 4 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.5000 1 ]
agm004076552
LiPbRu2
data_[Li3Ru6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0632] _cell_length_b [3.0632] _cell_length_c [25.0681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiRu2Pb] _chemical_formula_sum '[Li3 Ru6 Pb3]' _cell_volume [203.7051] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.5000 1 Ru Ru1 6 0.0000 0.0000 0.2483 1 Pb Pb2 3 0.0000 0.0000 0.0000 1 ]
oqmd-9810904
Au7Cd2
data_[Cd2Au7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.9238] _cell_length_b [2.9238] _cell_length_c [31.1826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cd2Au7] _chemical_formula_sum '[Cd2 Au7]' _cell_volume [230.8547] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.3333 0.6667 0.6800 1 Au Au1 2 0.0000 0.0000 0.2349 1 Au Au2 2 0.3333 0.6667 0.1557 1 Au Au3 2 0.3333 0.6667 0.9224 1 Au Au4 1 0.0000 0.0000 0.0000 1 ]
agm003005196
NiPd2Se2
data_[Ni2Pd4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.6184] _cell_length_b [6.6184] _cell_length_c [3.8283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ni(PdSe)2] _chemical_formula_sum '[Ni2 Pd4 Se4]' _cell_volume [167.6947] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.1495 0.6495 0.5000 1 Se Se2 4 0.1688 0.3312 0.0000 1 ]
agm003680734
Cl8InLi5
data_[Li20In4Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.6817] _cell_length_b [10.6817] _cell_length_c [10.6817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li5InCl8] _chemical_formula_sum '[Li20 In4 Cl32]' _cell_volume [1218.7575] _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 16 0.1427 0.1427 0.6427 1 Li Li1 4 0.0000 0.0000 0.0000 1 In In2 4 0.2500 0.2500 0.2500 1 Cl Cl3 16 0.1195 0.1195 0.3805 1 Cl Cl4 16 0.1303 0.1303 0.8697 1 ]
agm004837950
AsPb2SbTm4
data_[Tm4Sb1As1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1434] _cell_length_b [4.0896] _cell_length_c [8.0324] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9709] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tm4SbAsPb2] _chemical_formula_sum '[Tm4 Sb1 As1 Pb2]' _cell_volume [224.4400] _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 [ Tm Tm0 2 0.2284 0.5000 0.2186 1 Tm Tm1 2 0.2465 0.0000 0.7727 1 Sb Sb2 1 0.5000 0.5000 0.0000 1 As As3 1 0.0000 0.0000 0.0000 1 Pb Pb4 1 0.0000 0.5000 0.5000 1 Pb Pb5 1 0.5000 0.0000 0.5000 1 ]
agm006076771
Mg8Ni4Pm
data_[Pm2Mg16Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.2933] _cell_length_b [9.2933] _cell_length_c [5.3922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pm(Mg2Ni)4] _chemical_formula_sum '[Pm2 Mg16 Ni8]' _cell_volume [465.7029] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 1 Mg Mg1 8 0.0000 0.2206 0.5000 1 Mg Mg2 8 0.0000 0.3375 0.0000 1 Ni Ni3 8 0.2500 0.2500 0.2500 1 ]
agm003370572
Al2Ga5Sc12
data_[Sc24Al4Ga10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4877] _cell_length_b [9.6456] _cell_length_c [7.5667] _cell_angle_alpha [90.0000] _cell_angle_beta [105.6341] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc12Al2Ga5] _chemical_formula_sum '[Sc24 Al4 Ga10]' _cell_volume [807.4043] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1069 0.2711 0.4039 1 Sc Sc1 8 0.1708 0.1627 0.8221 1 Sc Sc2 4 0.0982 0.0000 0.1651 1 Sc Sc3 4 0.1116 0.5000 0.7467 1 Al Al4 4 0.0000 0.2789 0.0000 1 Ga Ga5 4 0.1183 0.5000 0.1448 1 Ga Ga6 4 0.2350 0.0000 0.5292 1 Ga Ga7 2 0.0000 0.0000 0.5000 1 ]
oqmd-5976267
Cd7Er
data_[Er4Cd28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.3733] _cell_length_b [10.1499] _cell_length_c [9.4276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErCd7] _chemical_formula_sum '[Er4 Cd28]' _cell_volume [705.5444] _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 [ Er Er0 4 0.0000 0.0228 0.7500 1 Cd Cd1 8 0.0000 0.2138 0.0191 1 Cd Cd2 8 0.2011 0.3012 0.7500 1 Cd Cd3 8 0.2080 0.5000 0.0000 1 Cd Cd4 4 0.0000 0.4147 0.2500 1 ]
agm003334460
Pd4Tm3Y2
data_[Y8Tm12Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.6194] _cell_length_b [17.1983] _cell_length_c [7.3804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Y2Tm3Pd4] _chemical_formula_sum '[Y8 Tm12 Pd16]' _cell_volume [840.1976] _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 0.0000 0.0950 0.4135 1 Tm Tm1 8 0.2500 0.2320 0.7500 1 Tm Tm2 4 0.0000 0.0000 0.0000 1 Pd Pd3 8 0.0000 0.1675 0.0376 1 Pd Pd4 8 0.2500 0.0665 0.7500 1 ]
agm004187936
Co2OsY
data_[Y2Co4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9057] _cell_length_b [4.5164] _cell_length_c [9.2868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [YCo2Os] _chemical_formula_sum '[Y2 Co4 Os2]' _cell_volume [121.8741] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2543 1 Co Co1 2 0.0000 0.0000 0.0290 1 Co Co2 2 0.0000 0.5000 0.7447 1 Os Os3 2 0.0000 0.0000 0.4720 1 ]
agm004166145
InScTa2
data_[Sc4Ta8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8027] _cell_length_b [6.8027] _cell_length_c [6.8027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScTa2In] _chemical_formula_sum '[Sc4 Ta8 In4]' _cell_volume [314.8022] _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 4 0.2500 0.2500 0.7500 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Ta Ta2 4 0.2500 0.2500 0.2500 1 In In3 4 0.0000 0.0000 0.5000 1 ]
agm002759888
Cl2GaOs
data_[Ga3Os3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5889] _cell_length_b [3.5889] _cell_length_c [26.7272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GaOsCl2] _chemical_formula_sum '[Ga3 Os3 Cl6]' _cell_volume [298.1358] _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 [ Ga Ga0 3 0.0000 0.0000 0.0000 1 Os Os1 3 -0.0000 -0.0000 0.5000 1 Cl Cl2 6 0.0000 0.0000 0.1215 1 ]
agm005668371
Bi3Ga3Ti10
data_[Ti10Ga3Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.9460] _cell_length_b [7.9460] _cell_length_c [5.4121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ti10(GaBi)3] _chemical_formula_sum '[Ti10 Ga3 Bi3]' _cell_volume [295.9320] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.3333 0.6667 0.2321 1 Ti Ti1 3 0.0000 0.2517 0.0000 1 Ti Ti2 3 0.0000 0.7710 0.5000 1 Ga Ga3 3 0.0000 0.6179 0.0000 1 Bi Bi4 3 0.0000 0.4028 0.5000 1 ]
agm004247248
AgIr2Pb
data_[Ag1Ir2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3395] _cell_length_b [3.3395] _cell_length_c [6.2763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgIr2Pb] _chemical_formula_sum '[Ag1 Ir2 Pb1]' _cell_volume [69.9943] _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 Ir Ir1 2 0.0000 0.0000 0.2554 1 Pb Pb2 1 0.5000 0.5000 0.0000 1 ]
agm2000018830
S3Sc2
data_[Sc4S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [18.1306] _cell_length_b [6.6302] _cell_length_c [7.0038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sc2S3] _chemical_formula_sum '[Sc4 S6]' _cell_volume [841.9165] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.4771 0.6832 0.8211 1 S S1 4 0.4137 0.5437 0.0934 1 S S2 2 0.5000 0.0000 0.0000 1 ]
agm001025033
DySbSn
data_[Dy2Sn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.9678] _cell_length_b [3.9678] _cell_length_c [10.1938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [DySnSb] _chemical_formula_sum '[Dy2 Sn2 Sb2]' _cell_volume [160.4840] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.3297 1 Sn Sn1 2 0.0000 0.0000 1.0000 1 Sb Sb2 2 0.0000 0.0000 0.6780 1 ]
agm002902817
LaPbY2
data_[La4Y8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.0123] _cell_length_b [9.0123] _cell_length_c [6.7507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LaY2Pb] _chemical_formula_sum '[La4 Y8 Pb4]' _cell_volume [548.3013] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Y Y1 8 0.2131 0.7500 0.1250 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
oqmd-3694558
CuLiNO
data_[Li2Cu2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.0224] _cell_length_b [5.6310] _cell_length_c [4.9582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [LiCuNO] _chemical_formula_sum '[Li2 Cu2 N2 O2]' _cell_volume [84.3847] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.3407 0.0081 1 Cu Cu1 2 0.0000 0.1725 0.5038 1 N N2 2 0.0000 0.1169 0.8537 1 O O3 2 0.5000 0.3435 0.3884 1 ]
agm002706186
N2PSn
data_[Sn4P4N8] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7291] _cell_length_b [5.7291] _cell_length_c [5.7291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SnPN2] _chemical_formula_sum '[Sn4 P4 N8]' _cell_volume [188.0432] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.0000 0.0000 0.5000 1 P P1 4 0.0000 0.0000 0.0000 1 N N2 8 0.2500 0.2500 0.2500 1 ]
agm002752640
I2SeZn
data_[Zn4Se4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5463] _cell_length_b [7.5463] _cell_length_c [7.5463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnSeI2] _chemical_formula_sum '[Zn4 Se4 I8]' _cell_volume [429.7358] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Se Se1 4 0.0000 0.0000 0.5000 1 I I2 8 0.2500 0.2500 0.2500 1 ]
agm2000126654
CuI3
data_[Cu2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.0716] _cell_length_b [7.6233] _cell_length_c [19.2497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [94.6310] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CuI3] _chemical_formula_sum '[Cu2 I6]' _cell_volume [888.0828] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.5223 0.9600 0.4989 1 Cu Cu1 1 0.9395 0.5629 0.4857 1 I I2 1 0.2440 0.7143 0.5666 1 I I3 1 0.4608 0.2140 0.4082 1 I I4 1 0.5532 0.0982 0.6200 1 I I5 1 0.7183 0.7688 0.4150 1 I I6 1 0.8715 0.4104 0.6064 1 I I7 1 0.9875 0.3075 0.3992 1 ]
oqmd-6328066
GdYYb
data_[Yb1Gd1Y1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Gd 1.2000 1.8000 1.0750 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.0744] _cell_length_b [6.0744] _cell_length_c [3.2750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [YbGdY] _chemical_formula_sum '[Yb1 Gd1 Y1]' _cell_volume [104.6534] _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 [ Yb Yb0 1 0.3333 0.6667 0.0000 1 Gd Gd1 1 0.6667 0.3333 0.0000 1 Y Y2 1 0.0000 0.0000 0.0000 1 ]
oqmd-3273866
CdNpPa
data_[Np4Pa4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Pa 1.5000 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8685] _cell_length_b [6.8685] _cell_length_c [6.8685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpPaCd] _chemical_formula_sum '[Np4 Pa4 Cd4]' _cell_volume [324.0343] _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 [ Np Np0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 ]
agm002598491
OsPd3Si
data_[Si1Os1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4508] _cell_length_b [4.4508] _cell_length_c [4.4508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SiOsPd3] _chemical_formula_sum '[Si1 Os1 Pd3]' _cell_volume [88.1713] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 1 0.0000 0.0000 0.0000 1 Pd Pd1 3 0.0000 0.0000 0.5000 1 Os Os2 1 0.5000 0.5000 0.5000 1 ]
agm001550090
Be2InPRe
data_[Be2In1Re1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3306] _cell_length_b [4.3306] _cell_length_c [5.1691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be2InReP] _chemical_formula_sum '[Be2 In1 Re1 P1]' _cell_volume [96.9421] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.0000 1 In In1 1 0.0000 0.0000 0.5000 1 Re Re2 1 0.0000 0.0000 0.0000 1 P P3 1 0.5000 0.5000 0.5000 1 ]
agm001658216
NOsTa2V
data_[Ta2V1Os1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2876] _cell_length_b [4.2876] _cell_length_c [3.8073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta2VOsN] _chemical_formula_sum '[Ta2 V1 Os1 N1]' _cell_volume [69.9929] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.5000 0.0000 1 V V1 1 0.0000 0.0000 0.5000 1 Os Os2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
oqmd-4461608
Sn2Ti
data_[Ti8Sn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [12.3726] _cell_length_b [12.3726] _cell_length_c [12.3726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [TiSn2] _chemical_formula_sum '[Ti8 Sn16]' _cell_volume [1894.0042] _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 [ Ti Ti0 8 0.0000 0.0000 0.5000 1 Sn Sn1 16 0.1250 0.1250 0.6250 1 ]
agm002811153
BaBr2Ca
data_[Ba4Ca4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.1484] _cell_length_b [7.1484] _cell_length_c [14.3270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BaCaBr2] _chemical_formula_sum '[Ba4 Ca4 Br8]' _cell_volume [732.1081] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Br Br2 8 0.2002 0.2500 0.6250 1 ]
agm004709235
AcB3Mg4O12
data_[Ac2Mg8B6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.3290] _cell_length_b [7.3290] _cell_length_c [7.3290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [AcMg4(BO4)3] _chemical_formula_sum '[Ac2 Mg8 B6 O24]' _cell_volume [393.6738] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Mg Mg1 8 0.2500 0.2500 0.2500 1 B B2 6 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.3435 0.1431 1 ]
agm002674591
BiFe2Se
data_[Fe8Bi4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5106] _cell_length_b [6.5106] _cell_length_c [6.5106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Fe2BiSe] _chemical_formula_sum '[Fe8 Bi4 Se4]' _cell_volume [275.9679] _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 [ Fe Fe0 8 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
oqmd-4831464
AsTlZn
data_[Tl2Zn2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.0439] _cell_length_b [5.0439] _cell_length_c [5.9818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TlZnAs] _chemical_formula_sum '[Tl2 Zn2 As2]' _cell_volume [131.7966] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.2500 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 As As2 2 0.3333 0.6667 0.7500 1 ]
agm005565686
Er2Ho2Pr5
data_[Pr10Ho4Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4938] _cell_length_b [5.1266] _cell_length_c [10.8662] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3912] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr5(HoEr)2] _chemical_formula_sum '[Pr10 Ho4 Er4]' _cell_volume [607.5731] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1650 0.5000 0.8873 1 Pr Pr1 4 0.1661 0.5000 0.5548 1 Pr Pr2 2 0.0000 0.0000 0.0000 1 Ho Ho3 4 0.0008 0.0000 0.3335 1 Er Er4 4 0.1682 0.5000 0.2245 1 ]
agm005565441
Ho2Sc5Tm2
data_[Ho2Tm2Sc5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.3600] _cell_length_b [8.2194] _cell_length_c [9.1009] _cell_angle_alpha [77.1243] _cell_angle_beta [89.8291] _cell_angle_gamma [89.4093] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ho2Tm2Sc5] _chemical_formula_sum '[Ho2 Tm2 Sc5]' _cell_volume [245.0071] _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 2 0.2549 0.6754 0.2110 1 Tm Tm1 2 0.2706 0.0184 0.6588 1 Sc Sc2 2 0.2405 0.6415 0.5736 1 Sc Sc3 2 0.2768 0.3234 0.1140 1 Sc Sc4 1 0.0000 0.0000 0.0000 1 ]
agm004709003
AcCe3N12P4
data_[Ac3Ce9P12N36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [11.0249] _cell_length_b [11.0249] _cell_length_c [9.0059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [AcCe3(PN3)4] _chemical_formula_sum '[Ac3 Ce9 P12 N36]' _cell_volume [947.9899] _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 [ Ac Ac0 3 0.0000 0.0000 0.0000 1 Ce Ce1 9 0.0000 0.5435 0.0000 1 P P2 9 0.0000 0.4540 0.5000 1 P P3 3 0.0000 0.0000 0.5000 1 N N4 18 0.0185 0.2057 0.1759 1 N N5 9 0.0000 0.5980 0.5000 1 N N6 9 0.0000 0.8567 0.5000 1 ]
agm004922629
O6PuSnTl2
data_[Pu4Tl8Sn4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4624] _cell_length_b [8.4624] _cell_length_c [8.4624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PuTl2SnO6] _chemical_formula_sum '[Pu4 Tl8 Sn4 O24]' _cell_volume [606.0133] _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 [ Pu Pu0 4 0.0000 0.0000 0.0000 1 Tl Tl1 8 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2482 1 ]
agm001255763
As5Ba3S12
data_[Ba24As40S96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.1709] _cell_length_b [16.1709] _cell_length_c [16.1709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ba3As5S12] _chemical_formula_sum '[Ba24 As40 S96]' _cell_volume [4228.6395] _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 [ Ba Ba0 24 0.0000 0.2500 0.1250 1 As As1 24 0.0000 0.2500 0.3750 1 As As2 16 0.0000 0.0000 0.0000 1 S S3 96 0.0356 0.0487 0.6475 1 ]
agm002496074
BeH3Tl
data_[Be1Tl1H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0456] _cell_length_b [4.0456] _cell_length_c [4.0456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeTlH3] _chemical_formula_sum '[Be1 Tl1 H3]' _cell_volume [66.2143] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 H H2 3 0.0000 0.0000 0.5000 1 ]
agm005754928
Cl5RbW
data_[Rb4W4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.0578] _cell_length_b [7.5920] _cell_length_c [9.5493] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7488] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbWCl5] _chemical_formula_sum '[Rb4 W4 Cl20]' _cell_volume [953.0684] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.4876 0.2500 1 W W1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.1259 0.2191 0.5335 1 Cl Cl3 8 0.1282 0.2155 0.0993 1 Cl Cl4 4 0.0000 0.0818 0.7500 1 ]
agm002556280
CsNiY3
data_[Cs1Y3Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5262] _cell_length_b [5.5262] _cell_length_c [5.5262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsY3Ni] _chemical_formula_sum '[Cs1 Y3 Ni1]' _cell_volume [168.7675] _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 [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Y Y1 3 0.0000 0.0000 0.5000 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 ]
agm2000089061
K2Pd2Se3
data_[K4Pd4Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.7730] _cell_length_b [14.0506] _cell_length_c [18.0821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [K2Pd2Se3] _chemical_formula_sum '[K4 Pd4 Se6]' _cell_volume [1212.6462] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1305 0.4078 1 Pd Pd1 4 0.0000 0.3434 0.5347 1 Se Se2 4 0.0000 0.1769 0.5783 1 Se Se3 2 0.0000 0.5000 0.4583 1 ]
agm004980091
LiN6P2Ta
data_[Li4Ta4P8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.2931] _cell_length_b [8.8466] _cell_length_c [5.3248] _cell_angle_alpha [90.0000] _cell_angle_beta [113.5259] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiTa(PN3)2] _chemical_formula_sum '[Li4 Ta4 P8 N24]' _cell_volume [444.5628] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.2760 0.7500 1 Ta Ta1 4 0.0000 0.1159 0.2500 1 P P2 8 0.2064 0.4244 0.1980 1 N N3 8 0.1217 0.0736 0.6642 1 N N4 8 0.1252 0.2673 0.2030 1 N N5 8 0.1485 0.4576 0.8658 1 ]
agm002924925
H2ILa2
data_[La4H4I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8467] _cell_length_b [3.8467] _cell_length_c [14.6322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2H2I] _chemical_formula_sum '[La4 H4 I2]' _cell_volume [216.5150] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.3468 1 H H1 4 0.0000 0.5000 0.2500 1 I I2 2 0.0000 0.0000 0.0000 1 ]
agm005707952
Ga3Hg8In4
data_[In4Ga3Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5897] _cell_length_b [4.5897] _cell_length_c [18.1203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [In4Ga3Hg8] _chemical_formula_sum '[In4 Ga3 Hg8]' _cell_volume [381.7134] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.5000 0.1138 1 In In1 2 0.0000 0.5000 0.6227 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Ga Ga3 1 0.0000 0.0000 0.5000 1 Ga Ga4 1 0.5000 0.5000 0.5000 1 Hg Hg5 2 0.0000 0.0000 0.2480 1 Hg Hg6 2 0.0000 0.5000 0.3855 1 Hg Hg7 2 0.0000 0.5000 0.9057 1 Hg Hg8 2 0.5000 0.5000 0.2385 1 ]
oqmd-6644860
Ni2PrSi4Tm
data_[Pr2Tm2Si8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0165] _cell_length_b [4.0653] _cell_length_c [16.3729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [PrTm(Si2Ni)2] _chemical_formula_sum '[Pr2 Tm2 Si8 Ni4]' _cell_volume [267.3445] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.3951 1 Tm Tm1 2 0.5000 0.0000 0.6071 1 Si Si2 2 0.0000 0.0000 0.0425 1 Si Si3 2 0.0000 0.0000 0.7475 1 Si Si4 2 0.5000 0.0000 0.2482 1 Si Si5 2 0.5000 0.0000 0.9619 1 Ni Ni6 2 0.0000 0.0000 0.1786 1 Ni Ni7 2 0.5000 0.0000 0.8192 1 ]
agm005966863
Hg2ScZr2
data_[Zr8Sc4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2687] _cell_length_b [26.7620] _cell_length_c [5.0437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Zr2ScHg2] _chemical_formula_sum '[Zr8 Sc4 Hg8]' _cell_volume [441.2004] _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 0.0393 0.2500 1 Zr Zr1 4 0.0000 0.2358 0.2500 1 Sc Sc2 4 0.0000 0.1574 0.7500 1 Hg Hg3 4 0.0000 0.3642 0.7500 1 Hg Hg4 4 0.0000 0.4400 0.2500 1 ]
agm005632232
PuSbSc
data_[Pu4Sc4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.4286] _cell_length_b [4.2969] _cell_length_c [8.0457] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5108] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PuScSb] _chemical_formula_sum '[Pu4 Sc4 Sb4]' _cell_volume [316.9363] _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 [ Pu Pu0 4 0.1263 0.0000 0.4292 1 Sc Sc1 4 0.1793 0.5000 0.1328 1 Sb Sb2 4 0.1054 0.5000 0.7535 1 ]
agm004525367
Cd4InK2Pb3
data_[K2Cd4In1Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.9624] _cell_length_b [4.9624] _cell_length_c [12.9817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [K2Cd4InPb3] _chemical_formula_sum '[K2 Cd4 In1 Pb3]' _cell_volume [319.6782] _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 2 0.0000 0.5000 0.7528 1 Cd Cd1 2 0.0000 0.5000 0.3620 1 Cd Cd2 1 0.0000 0.0000 0.0000 1 Cd Cd3 1 0.5000 0.5000 0.0000 1 In In4 1 0.5000 0.5000 0.5000 1 Pb Pb5 2 0.0000 0.5000 0.1352 1 Pb Pb6 1 0.0000 0.0000 0.5000 1 ]
agm002657721
CaReSe2
data_[Ca4Re4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6547] _cell_length_b [6.6547] _cell_length_c [6.6547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaReSe2] _chemical_formula_sum '[Ca4 Re4 Se8]' _cell_volume [294.7102] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Re Re1 4 0.0000 0.0000 0.5000 1 Se Se2 8 0.2500 0.2500 0.2500 1 ]
agm005863288
As2GeY4
data_[Y16Ge4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.7780] _cell_length_b [8.7780] _cell_length_c [8.7691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Y4GeAs2] _chemical_formula_sum '[Y16 Ge4 As8]' _cell_volume [675.6893] _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 16 0.0656 0.6823 0.9421 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 As As2 8 0.1230 0.7500 0.6250 1 ]
agm005771581
MnPaPd6
data_[Pa1Mn1Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0802] _cell_length_b [4.0802] _cell_length_c [7.9468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PaMnPd6] _chemical_formula_sum '[Pa1 Mn1 Pd6]' _cell_volume [132.2988] _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 [ Pa Pa0 1 0.0000 0.0000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.5000 0.2458 1 Pd Pd3 1 0.5000 0.5000 0.0000 1 Pd Pd4 1 0.5000 0.5000 0.5000 1 ]
agm004725269
Ce3ErSe8Sm4
data_[Ce9Sm12Er3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3387] _cell_length_b [8.3387] _cell_length_c [20.3922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce3Sm4ErSe8] _chemical_formula_sum '[Ce9 Sm12 Er3 Se24]' _cell_volume [1227.9927] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 9 0.0000 0.5000 0.0000 1 Sm Sm1 9 0.0000 0.5000 0.5000 1 Sm Sm2 3 -0.0000 -0.0000 0.5000 1 Er Er3 3 -0.0000 -0.0000 0.0000 1 Se Se4 18 0.0068 0.5034 0.7490 1 Se Se5 6 0.0000 0.0000 0.2491 1 ]
agm004041413
NiRuTa2
data_[Ta2Ni1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0486] _cell_length_b [4.0486] _cell_length_c [3.7201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta2NiRu] _chemical_formula_sum '[Ta2 Ni1 Ru1]' _cell_volume [60.9770] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.5000 0.0000 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 ]
agm002675327
FeGe2Se
data_[Fe4Ge8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5235] _cell_length_b [6.5235] _cell_length_c [6.5235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [FeGe2Se] _chemical_formula_sum '[Fe4 Ge8 Se4]' _cell_volume [277.6130] _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 [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Ge Ge1 8 0.2500 0.2500 0.2500 1 Se Se2 4 0.0000 0.0000 0.5000 1 ]
agm005144202
Al2Dy2InRh5
data_[Dy4Al4In2Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.9457] _cell_length_b [9.9457] _cell_length_c [3.5090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Dy2Al2InRh5] _chemical_formula_sum '[Dy4 Al4 In2 Rh10]' _cell_volume [347.0997] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1759 0.3241 0.0000 1 Al Al1 4 0.1218 0.6218 0.0000 1 In In2 2 0.0000 0.0000 0.0000 1 Rh Rh3 8 0.0687 0.7896 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 ]
oqmd-2593504
CuGeLuTi
data_[Lu4Ti4Cu4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5918] _cell_length_b [6.5918] _cell_length_c [6.5918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuTiCuGe] _chemical_formula_sum '[Lu4 Ti4 Cu4 Ge4]' _cell_volume [286.4192] _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 4 0.2500 0.2500 0.7500 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
agm001205890
Ce2GaPb
data_[Ce2Ga1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8280] _cell_length_b [4.8280] _cell_length_c [4.5054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce2GaPb] _chemical_formula_sum '[Ce2 Ga1 Pb1]' _cell_volume [105.0213] _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 2 0.0000 0.5000 0.0000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 ]
agm001946500
HLu2N
data_[Lu6H3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3952] _cell_length_b [3.3952] _cell_length_c [16.4101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Lu2HN] _chemical_formula_sum '[Lu6 H3 N3]' _cell_volume [163.8234] _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 [ Lu Lu0 6 0.0000 0.0000 0.2438 1 H H1 3 0.0000 0.0000 0.0000 1 N N2 3 -0.0000 -0.0000 0.5000 1 ]
agm006030770
CaLa6Sm8
data_[Ca3La18Sm24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.9592] _cell_length_b [9.9592] _cell_length_c [18.6350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ca(La3Sm4)2] _chemical_formula_sum '[Ca3 La18 Sm24]' _cell_volume [1600.6837] _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 [ Ca Ca0 3 0.0000 0.0000 0.0000 1 La La1 18 0.0215 0.2388 0.4052 1 Sm Sm2 18 0.0451 0.2833 0.9010 1 Sm Sm3 6 0.0000 0.0000 0.2274 1 ]
agm002191090
GaTc2Ti
data_[Ti4Ga4Tc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1704] _cell_length_b [6.1704] _cell_length_c [6.1704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiGaTc2] _chemical_formula_sum '[Ti4 Ga4 Tc8]' _cell_volume [234.9298] _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 [ Ti Ti0 4 0.0000 0.0000 0.5000 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Tc Tc2 8 0.2500 0.2500 0.2500 1 ]
agm003646933
IrNb5Rh4
data_[Nb5Ir1Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8885] _cell_length_b [2.8885] _cell_length_c [19.2489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb5IrRh4] _chemical_formula_sum '[Nb5 Ir1 Rh4]' _cell_volume [160.5999] _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 0.5000 0.5000 0.1002 1 Nb Nb1 2 0.5000 0.5000 0.3004 1 Nb Nb2 1 0.5000 0.5000 0.5000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 Rh Rh4 2 0.0000 0.0000 0.2011 1 Rh Rh5 2 0.0000 0.0000 0.4000 1 ]
agm003701008
CeNb6Te8
data_[Ce3Nb18Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.1068] _cell_length_b [10.1068] _cell_length_c [13.3251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ce(Nb3Te4)2] _chemical_formula_sum '[Ce3 Nb18 Te24]' _cell_volume [1178.7749] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Nb Nb1 18 0.0217 0.8481 0.3985 1 Te Te2 18 0.0103 0.3695 0.7583 1 Te Te3 6 0.0000 0.0000 0.2331 1 ]
agm003385462
Er4Ho3Nd8
data_[Nd16Ho6Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7740] _cell_length_b [12.1817] _cell_length_c [6.8754] _cell_angle_alpha [90.0000] _cell_angle_beta [118.1390] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd8Ho3Er4] _chemical_formula_sum '[Nd16 Ho6 Er8]' _cell_volume [1017.2706] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.2460 0.5000 1 Nd Nd1 4 0.0000 0.2951 0.0000 1 Nd Nd2 4 0.2044 0.5000 0.1775 1 Nd Nd3 4 0.2442 0.0000 0.2847 1 Ho Ho4 4 0.2500 0.2500 0.0000 1 Ho Ho5 2 0.0000 0.5000 0.5000 1 Er Er6 4 0.2500 0.2500 0.5000 1 Er Er7 2 0.0000 0.0000 0.0000 1 Er Er8 2 0.0000 0.0000 0.5000 1 ]
agm003513716
CeGa7Tc2
data_[Ce2Ga14Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.8454] _cell_length_b [10.6153] _cell_length_c [4.7637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CeGa7Tc2] _chemical_formula_sum '[Ce2 Ga14 Tc4]' _cell_volume [447.2968] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1 Ga Ga1 8 0.2291 0.1276 0.5000 1 Ga Ga2 4 0.0000 0.3001 0.0000 1 Ga Ga3 2 0.0000 0.5000 0.5000 1 Tc Tc4 4 0.0000 0.2657 0.5000 1 ]
agm003303702
Hg2Na2Pd3
data_[Na8Hg8Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I2_13] _cell_length_a [8.3043] _cell_length_b [8.3043] _cell_length_c [8.3043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [199] _chemical_formula_structural [Na2Hg2Pd3] _chemical_formula_sum '[Na8 Hg8 Pd12]' _cell_volume [572.6760] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.1727 0.3273 0.6727 1 Hg Hg1 8 0.0248 0.0248 0.0248 1 Pd Pd2 12 0.0000 0.2500 0.2742 1 ]
agm004710362
KLi3Np4S12
data_[K2Li6Np8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [9.8170] _cell_length_b [9.8170] _cell_length_c [9.8170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [KLi3(NpS3)4] _chemical_formula_sum '[K2 Li6 Np8 S24]' _cell_volume [946.0932] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 1 Li Li1 6 0.0000 0.0000 0.5000 1 Np Np2 8 0.2500 0.2500 0.2500 1 S S3 24 0.0000 0.3045 0.1816 1 ]
agm005875876
Ni2O4Pd
data_[Ni4Pd2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.9697] _cell_length_b [8.5777] _cell_length_c [3.0352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ni2PdO4] _chemical_formula_sum '[Ni4 Pd2 O8]' _cell_volume [155.4235] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.2500 0.2500 0.5000 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.2360 0.0000 1 O O3 4 0.2245 0.0000 0.5000 1 ]
agm002871923
ClLaO2
data_[La4Cl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.2011] _cell_length_b [4.2011] _cell_length_c [17.1517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LaClO2] _chemical_formula_sum '[La4 Cl4 O8]' _cell_volume [302.7099] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Cl Cl1 4 0.0000 0.0000 0.5000 1 O O2 8 0.0450 0.7500 0.1250 1 ]
oqmd-5142797
AcNpOP
data_[Ac2Np2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Np 1.3600 1.7500 1.0000 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.4654] _cell_length_b [7.8718] _cell_length_c [6.2774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [AcNpPO] _chemical_formula_sum '[Ac2 Np2 P2 O2]' _cell_volume [220.6549] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1996 0.4446 1 Np Np1 2 0.5000 0.3822 0.0000 1 P P2 2 0.0000 0.1782 0.9432 1 O O3 2 0.5000 0.3368 0.3664 1 ]
agm001129593
ErLu2Se
data_[Er1Lu2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5310] _cell_length_b [3.5310] _cell_length_c [8.4093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErLu2Se] _chemical_formula_sum '[Er1 Lu2 Se1]' _cell_volume [104.8441] _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 Lu Lu1 2 0.0000 0.0000 0.2110 1 Se Se2 1 0.5000 0.5000 0.0000 1 ]
agm003564487
Ho3MgTb5
data_[Tb20Ho12Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4183] _cell_length_b [11.4763] _cell_length_c [9.1304] _cell_angle_alpha [90.0000] _cell_angle_beta [121.7572] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb5Ho3Mg] _chemical_formula_sum '[Tb20 Ho12 Mg4]' _cell_volume [1284.6082] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1661 0.2376 0.6635 1 Tb Tb1 4 0.0000 0.2571 0.0000 1 Tb Tb2 4 0.0519 0.5000 0.3612 1 Tb Tb3 4 0.1842 0.0000 0.4187 1 Ho Ho4 4 0.1429 0.5000 0.1046 1 Ho Ho5 4 0.1997 0.5000 0.7902 1 Ho Ho6 2 0.0000 0.0000 0.0000 1 Ho Ho7 2 0.0000 0.0000 0.5000 1 Mg Mg8 4 0.1326 0.0000 0.8534 1 ]
oqmd-8550938
CCoCuY2
data_[Y2Co1Cu1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9520] _cell_length_b [4.9520] _cell_length_c [3.6074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2CoCuC] _chemical_formula_sum '[Y2 Co1 Cu1 C1]' _cell_volume [88.4616] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Co Co1 1 0.0000 0.0000 0.5000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
agm003130302
AuLa3O
data_[La48Au16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [13.1967] _cell_length_b [13.1967] _cell_length_c [13.1967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [La3AuO] _chemical_formula_sum '[La48 Au16 O16]' _cell_volume [2298.2593] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 48 0.0000 0.0000 0.2991 1 Au Au1 16 0.1250 0.1250 0.1250 1 O O2 16 0.1250 0.1250 0.6250 1 ]
agm005737420
Cd2DyMg10
data_[Dy4Mg40Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.9479] _cell_length_b [14.2026] _cell_length_c [14.3012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Dy(Mg5Cd)2] _chemical_formula_sum '[Dy4 Mg40 Cd8]' _cell_volume [1208.0883] _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 0.0000 0.0000 0.0000 1 Mg Mg1 16 0.0000 0.1069 0.3952 1 Mg Mg2 16 0.0000 0.1764 0.1729 1 Mg Mg3 8 0.2500 0.0000 0.2500 1 Cd Cd4 8 0.2500 0.2500 0.0000 1 ]
agm003356235
Ho8Sc3Th2
data_[Ho16Th4Sc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2722] _cell_length_b [20.0361] _cell_length_c [5.5178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ho8Th2Sc3] _chemical_formula_sum '[Ho16 Th4 Sc6]' _cell_volume [803.9831] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2161 0.3980 0.5000 1 Ho Ho1 4 0.0000 0.1330 0.0000 1 Ho Ho2 4 0.0000 0.3382 0.0000 1 Th Th3 4 0.0000 0.2445 0.5000 1 Sc Sc4 4 0.2237 0.5000 0.0000 1 Sc Sc5 2 0.0000 0.0000 0.5000 1 ]
agm003683391
Co12Ge6Pm
data_[Pm3Co36Ge18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [10.6175] _cell_length_b [10.6175] _cell_length_c [8.0089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm(Co2Ge)6] _chemical_formula_sum '[Pm3 Co36 Ge18]' _cell_volume [781.8896] _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 [ Pm Pm0 3 0.0000 0.0000 0.0000 1 Co Co1 18 0.0000 0.3741 0.5000 1 Co Co2 18 0.0831 0.1662 0.3506 1 Ge Ge3 18 0.0301 0.5150 0.2702 1 ]
agm001568315
Al2CNiRe
data_[Al2Re1Ni1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9937] _cell_length_b [3.9937] _cell_length_c [3.9580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al2ReNiC] _chemical_formula_sum '[Al2 Re1 Ni1 C1]' _cell_volume [63.1307] _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 [ Al Al0 2 0.0000 0.5000 0.0000 1 Re Re1 1 0.0000 0.0000 0.5000 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
agm005892945
BLi3Se3
data_[Li12B4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.6586] _cell_length_b [6.7836] _cell_length_c [10.0295] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6599] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Li3BSe3] _chemical_formula_sum '[Li12 B4 Se12]' _cell_volume [513.6704] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0899 0.6725 0.6070 1 Li Li1 4 0.3148 0.2411 0.7923 1 Li Li2 4 0.4207 0.7341 0.9168 1 B B3 4 0.1722 0.0809 0.5509 1 Se Se4 4 0.0662 0.5599 0.8667 1 Se Se5 4 0.2503 0.1327 0.0258 1 Se Se6 4 0.3759 0.5804 0.1630 1 ]
agm004809772
Hg4LaPm2Tb
data_[La3Tb3Pm6Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3900] _cell_length_b [5.3900] _cell_length_c [26.5894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaTb(PmHg2)2] _chemical_formula_sum '[La3 Tb3 Pm6 Hg12]' _cell_volume [668.9870] _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 [ Tb Tb0 3 -0.0000 -0.0000 0.5000 1 La La1 3 0.0000 0.0000 0.0000 1 Pm Pm2 6 0.0000 0.0000 0.2494 1 Hg Hg3 6 0.0000 0.0000 0.1275 1 Hg Hg4 6 0.0000 0.0000 0.3786 1 ]
agm001481204
BaHLiRh2
data_[Ba1Li1H1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1481] _cell_length_b [4.1481] _cell_length_c [6.1654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaLiHRh2] _chemical_formula_sum '[Ba1 Li1 H1 Rh2]' _cell_volume [106.0882] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Li Li1 1 0.0000 0.0000 0.0000 1 H H2 1 0.5000 0.5000 0.5000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
agm003456441
Cd2KTl4
data_[K2Tl8Cd4] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.1786] _cell_length_b [17.1745] _cell_length_c [5.0981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [K(Tl2Cd)2] _chemical_formula_sum '[K2 Tl8 Cd4]' _cell_volume [453.4283] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.1822 0.5000 1 Tl Tl2 4 0.0000 0.3119 0.0000 1 Cd Cd3 4 0.0000 0.4171 0.5000 1 ]
agm005721600
Pb9Rh4Y11
data_[Y22Rh8Pb18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [14.7599] _cell_length_b [22.0409] _cell_length_c [3.7916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y11Rh4Pb9] _chemical_formula_sum '[Y22 Rh8 Pb18]' _cell_volume [1233.4902] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2494 0.1672 0.0000 1 Y Y1 4 0.0000 0.1621 0.0000 1 Y Y2 4 0.0000 0.3723 0.0000 1 Y Y3 4 0.1894 0.5000 0.0000 1 Y Y4 2 0.0000 0.0000 0.0000 1 Rh Rh5 8 0.1520 0.3985 0.5000 1 Pb Pb6 8 0.1119 0.2603 0.5000 1 Pb Pb7 8 0.1429 0.0743 0.5000 1 Pb Pb8 2 0.0000 0.5000 0.5000 1 ]
agm001380885
LiNpPbRh
data_[Li4Np4Rh4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Np 1.3600 1.7500 1.0000 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8050] _cell_length_b [6.8050] _cell_length_c [6.8050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiNpRhPb] _chemical_formula_sum '[Li4 Np4 Rh4 Pb4]' _cell_volume [315.1261] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Np Np1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
agm002345193
Mn2NdPd3
data_[Nd1Mn2Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.5439] _cell_length_b [5.5439] _cell_length_c [4.1604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [NdMn2Pd3] _chemical_formula_sum '[Nd1 Mn2 Pd3]' _cell_volume [110.7378] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.3333 0.6667 0.0000 1 Pd Pd2 3 0.0000 0.5000 0.5000 1 ]
mp-1219127
HgO9Re3
data_[Re3Hg1O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6mm] _cell_length_a [7.4397] _cell_length_b [7.4397] _cell_length_c [3.7894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [183] _chemical_formula_structural [Re3HgO9] _chemical_formula_sum '[Re3 Hg1 O9]' _cell_volume [181.6406] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 3 0.0000 0.5000 0.5037 1 Hg Hg1 1 0.0000 0.0000 0.2560 1 O O2 6 0.2126 0.7874 0.4983 1 O O3 3 0.0000 0.5000 0.0016 1 ]
agm004864969
DyLaNd2Sm4
data_[La1Nd2Sm4Dy1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.2903] _cell_length_b [3.6575] _cell_length_c [12.1285] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3014] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaNd2Sm4Dy] _chemical_formula_sum '[La1 Nd2 Sm4 Dy1]' _cell_volume [274.5407] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.0000 1 Nd Nd1 1 0.0000 0.5000 0.5000 1 Nd Nd2 1 0.5000 0.0000 0.5000 1 Sm Sm3 2 0.2487 0.0000 0.7500 1 Sm Sm4 2 0.2500 0.5000 0.2486 1 Dy Dy5 1 0.0000 0.0000 0.0000 1 ]
agm004921453
Dy2GeHPt6
data_[Dy6Ge3H3Pt18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6542] _cell_length_b [5.6542] _cell_length_c [18.3215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy2GeHPt6] _chemical_formula_sum '[Dy6 Ge3 H3 Pt18]' _cell_volume [507.2717] _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 [ Dy Dy0 6 0.0000 0.0000 0.2155 1 Ge Ge1 3 -0.0000 -0.0000 0.5000 1 H H2 3 -0.0000 -0.0000 0.0000 1 Pt Pt3 18 0.0008 0.5004 0.2688 1 ]
agm004731972
As3Pr8RhTe4
data_[Pr24Te12As9Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7556] _cell_length_b [8.7556] _cell_length_c [22.0648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr8Te4As3Rh] _chemical_formula_sum '[Pr24 Te12 As9 Rh3]' _cell_volume [1464.8925] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 18 0.0073 0.5036 0.7396 1 Pr Pr1 6 0.0000 0.0000 0.2591 1 Te Te2 9 0.0000 0.5000 0.5000 1 Te Te3 3 -0.0000 -0.0000 0.5000 1 As As4 9 0.0000 0.5000 0.0000 1 Rh Rh5 3 -0.0000 -0.0000 0.0000 1 ]
agm003900805
KMo2Pb
data_[K2Mo4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1707] _cell_length_b [4.1707] _cell_length_c [9.8352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [KMo2Pb] _chemical_formula_sum '[K2 Mo4 Pb2]' _cell_volume [171.0807] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 1 Mo Mo1 4 0.0000 0.5000 0.2500 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
agm005206115
DyHoNiSi
data_[Dy2Ho2Si2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0404] _cell_length_b [3.9642] _cell_length_c [10.5458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [DyHoSiNi] _chemical_formula_sum '[Dy2 Ho2 Si2 Ni2]' _cell_volume [168.9095] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.5000 0.0000 0.8589 1 Ho Ho1 2 0.0000 0.0000 0.1396 1 Si Si2 2 0.5000 0.0000 0.5684 1 Ni Ni3 2 0.0000 0.0000 0.4331 1 ]
agm002839430
HScV2
data_[Sc8V16H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.6812] _cell_length_b [7.6812] _cell_length_c [7.6812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ScV2H] _chemical_formula_sum '[Sc8 V16 H8]' _cell_volume [453.1965] _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 [ Sc Sc0 8 0.0000 0.0000 0.5000 1 V V1 16 0.1250 0.1250 0.1250 1 H H2 8 0.0000 0.0000 0.0000 1 ]
agm005450748
BrHgIn4
data_[In16Hg4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9564] _cell_length_b [8.9564] _cell_length_c [8.9564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [In4HgBr] _chemical_formula_sum '[In16 Hg4 Br4]' _cell_volume [718.4509] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 16 0.1253 0.1253 0.6253 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.2500 0.2500 0.2500 1 ]
agm004920221
DyHo4S8Sr
data_[Sr3Dy3Ho12S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.1282] _cell_length_b [8.1282] _cell_length_c [19.9421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SrDy(HoS2)4] _chemical_formula_sum '[Sr3 Dy3 Ho12 S24]' _cell_volume [1141.0101] _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 3 0.0000 0.0000 0.3748 1 Dy Dy1 3 0.0000 0.0000 0.0019 1 Ho Ho2 9 0.1692 0.3384 0.8327 1 Ho Ho3 3 0.0000 0.0000 0.6250 1 S S4 9 0.0376 0.5188 0.7552 1 S S5 9 0.1763 0.3527 0.5805 1 S S6 3 0.0000 0.0000 0.2355 1 S S7 3 0.0000 0.0000 0.7576 1 ]
agm001606837
BrCsF2Zn
data_[Cs1Zn1Br1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6296] _cell_length_b [4.6296] _cell_length_c [4.9793] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsZnBrF2] _chemical_formula_sum '[Cs1 Zn1 Br1 F2]' _cell_volume [106.7238] _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 [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Br Br2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
agm005697324
IrPm2Zn3
data_[Pm4Zn6Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.2877] _cell_length_b [4.3813] _cell_length_c [7.1325] _cell_angle_alpha [90.0000] _cell_angle_beta [129.4070] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Pm2Zn3Ir] _chemical_formula_sum '[Pm4 Zn6 Ir2]' _cell_volume [248.3972] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0482 0.5000 0.2897 1 Pm Pm1 2 0.4445 0.0000 0.6809 1 Zn Zn2 2 0.1628 0.0000 0.7096 1 Zn Zn3 2 0.1691 0.0000 0.1006 1 Zn Zn4 2 0.3268 0.5000 0.9029 1 Ir Ir5 2 0.3485 0.5000 0.3164 1 ]
agm004927582
F6GaK2Ni
data_[K4Ga2Ni2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.6934] _cell_length_b [5.6934] _cell_length_c [9.0257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2GaNiF6] _chemical_formula_sum '[K4 Ga2 Ni2 F12]' _cell_volume [292.5608] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.5000 0.2500 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Ni Ni2 2 0.0000 0.0000 0.5000 1 F F3 8 0.2406 0.2406 0.0000 1 F F4 4 0.0000 0.0000 0.2107 1 ]
agm001333116
AgLaNaSn
data_[Na4La4Ag4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5643] _cell_length_b [7.5643] _cell_length_c [7.5643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaLaAgSn] _chemical_formula_sum '[Na4 La4 Ag4 Sn4]' _cell_volume [432.8259] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 La La1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 ]
agm001801655
AsBNTe2
data_[B1Te2As1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2380] _cell_length_b [6.2380] _cell_length_c [2.7456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BTe2AsN] _chemical_formula_sum '[B1 Te2 As1 N1]' _cell_volume [106.8408] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 1 0.0000 0.0000 0.0000 1 Te Te1 2 0.0000 0.5000 0.0000 1 As As2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.5000 1 ]