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agm003480742
BaLi5Mg2
data_[Ba2Li10Mg4] 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 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6061] _cell_length_b [8.2998] _cell_length_c [11.7451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BaLi5Mg2] _chemical_formula_sum '[Ba2 Li10 Mg4]' _cell_volume [449.0167] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Li Li1 8 0.0000 0.1786 0.3622 1 Li Li2 2 0.0000 0.5000 0.0000 1 Mg Mg3 4 0.0000 0.5000 0.2482 1 ]
oqmd-2012586
AcCoO3
data_[Ac6Co6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.5625] _cell_length_b [5.5625] _cell_length_c [15.3155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [AcCoO3] _chemical_formula_sum '[Ac6 Co6 O18]' _cell_volume [410.3939] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.1231 1 Co Co1 6 0.0000 0.0000 0.3413 1 O O2 18 0.0118 0.4197 0.9238 1 ]
agm002426667
BrOsSn3
data_[Sn3Os1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4139] _cell_length_b [5.4139] _cell_length_c [5.4139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sn3OsBr] _chemical_formula_sum '[Sn3 Os1 Br1]' _cell_volume [158.6865] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 3 0.0000 0.0000 0.5000 1 Os Os1 1 0.5000 0.5000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 ]
agm004293923
BaOsSi2
data_[Ba1Si2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.2252] _cell_length_b [4.1890] _cell_length_c [6.5388] _cell_angle_alpha [90.0000] _cell_angle_beta [97.5597] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [BaSi2Os] _chemical_formula_sum '[Ba1 Si2 Os1]' _cell_volume [87.5755] _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 0.5000 0.5000 0.0000 1 Si Si1 2 0.1249 0.0000 0.3341 1 Os Os2 1 0.0000 0.5000 0.5000 1 ]
agm003442579
Ce2GaNi4
data_[Ce4Ga2Ni8] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.8240] _cell_length_b [11.6247] _cell_length_c [4.7663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ce2GaNi4] _chemical_formula_sum '[Ce4 Ga2 Ni8]' _cell_volume [267.2807] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.1481 0.5000 1 Ga Ga1 2 0.0000 0.5000 0.0000 1 Ni Ni2 4 0.0000 0.1007 0.0000 1 Ni Ni3 4 0.0000 0.3978 0.5000 1 ]
agm003684626
B6Co12Np
data_[Np3Co36B18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.4022] _cell_length_b [9.4022] _cell_length_c [7.3519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Np(Co2B)6] _chemical_formula_sum '[Np3 Co36 B18]' _cell_volume [562.8496] _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 [ Np Np0 3 0.0000 0.0000 0.0000 1 Co Co1 18 0.0000 0.3673 0.5000 1 Co Co2 18 0.0886 0.1771 0.3626 1 B B3 18 0.0364 0.5182 0.2860 1 ]
agm001373801
AuCeDyIr
data_[Ce4Dy4Ir4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1103] _cell_length_b [7.1103] _cell_length_c [7.1103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeDyIrAu] _chemical_formula_sum '[Ce4 Dy4 Ir4 Au4]' _cell_volume [359.4725] _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 [ Ce Ce0 4 0.2500 0.2500 0.2500 1 Dy Dy1 4 0.2500 0.2500 0.7500 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
agm003461903
Al4Ga2Pu
data_[Pu2Al8Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.1469] _cell_length_b [15.1941] _cell_length_c [4.1289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pu(Al2Ga)2] _chemical_formula_sum '[Pu2 Al8 Ga4]' _cell_volume [260.1530] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.1839 0.5000 1 Al Al2 4 0.0000 0.3129 0.0000 1 Ga Ga3 4 0.0000 0.4198 0.5000 1 ]
agm005934200
AgHo4Sc
data_[Ho4Sc1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4876] _cell_length_b [3.4876] _cell_length_c [13.5926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho4ScAg] _chemical_formula_sum '[Ho4 Sc1 Ag1]' _cell_volume [165.3346] _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 0.0000 0.0000 0.3572 1 Ho Ho1 2 0.5000 0.5000 0.1697 1 Sc Sc2 1 0.0000 0.0000 0.0000 1 Ag Ag3 1 0.5000 0.5000 0.5000 1 ]
agm001919403
BeCoLiNb
data_[Li4Be4Nb4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7606] _cell_length_b [5.7606] _cell_length_c [5.7606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiBeNbCo] _chemical_formula_sum '[Li4 Be4 Nb4 Co4]' _cell_volume [191.1643] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Be Be1 4 0.0000 0.0000 0.5000 1 Nb Nb2 4 0.0000 0.0000 0.0000 1 Co Co3 4 0.2500 0.2500 0.2500 1 ]
agm003114920
NaRhRu
data_[Na2Ru2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0892] _cell_length_b [4.0892] _cell_length_c [9.0923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NaRuRh] _chemical_formula_sum '[Na2 Ru2 Rh2]' _cell_volume [131.6657] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Ru Ru1 2 0.3333 0.6667 0.7500 1 Rh Rh2 2 0.3333 0.6667 0.2500 1 ]
mp-2230649
Ag4MgO10Si2Ti2
data_[Mg1Ti2Si2Ag4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [6.4608] _cell_length_b [6.4608] _cell_length_c [6.3113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgTi2Si2(Ag2O5)2] _chemical_formula_sum '[Mg1 Ti2 Si2 Ag4 O10]' _cell_volume [263.4432] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.6025 1 Ti Ti1 1 0.0000 0.0000 0.0430 1 Ti Ti2 1 0.5000 0.5000 0.0038 1 Si Si3 2 0.0000 0.5000 0.9948 1 Ag Ag4 4 0.2175 0.2175 0.4709 1 O O5 4 0.0000 0.2914 0.1443 1 O O6 4 0.2220 0.5000 0.8604 1 O O7 1 0.0000 0.0000 0.7694 1 O O8 1 0.5000 0.5000 0.2842 1 ]
oqmd-9346880
Br2DyOY
data_[Dy1Y1Br2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.6681] _cell_length_b [3.6681] _cell_length_c [10.1461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [DyYBr2O] _chemical_formula_sum '[Dy1 Y1 Br2 O1]' _cell_volume [118.2281] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.6213 1 Y Y1 1 0.6667 0.3333 0.3779 1 Br Br2 1 0.0000 0.0000 0.1862 1 Br Br3 1 0.6667 0.3333 0.8113 1 O O4 1 0.3333 0.6667 0.5033 1 ]
agm005818364
Br2O6Pm
data_[Pm4Br8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.5024] _cell_length_b [7.7003] _cell_length_c [7.9543] _cell_angle_alpha [90.0000] _cell_angle_beta [129.2489] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pm(BrO3)2] _chemical_formula_sum '[Pm4 Br8 O24]' _cell_volume [545.5913] _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 [ Pm Pm0 4 0.0000 0.1692 0.7500 1 Br Br1 8 0.1894 0.4888 0.2155 1 O O2 8 0.0812 0.3319 0.5691 1 O O3 8 0.1243 0.0491 0.1358 1 O O4 8 0.1920 0.4016 0.9941 1 ]
agm005496775
Co3Tl
data_[Tl4Co12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7885] _cell_length_b [3.7885] _cell_length_c [15.2414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TlCo3] _chemical_formula_sum '[Tl4 Co12]' _cell_volume [218.7562] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.3750 1 Co Co1 4 0.0000 0.0000 0.1264 1 Co Co2 4 0.0000 0.5000 0.0000 1 Co Co3 4 0.0000 0.5000 0.2500 1 ]
agm005052996
BaLiPaSe4
data_[Ba4Li4Pa4Se16] 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 Pa 1.5000 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [9.1090] _cell_length_b [9.8644] _cell_length_c [9.4164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [BaLiPaSe4] _chemical_formula_sum '[Ba4 Li4 Pa4 Se16]' _cell_volume [846.1068] _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 0.2500 0.8436 1 Li Li1 4 0.0000 0.0000 0.5000 1 Pa Pa2 4 0.2500 0.2500 0.2500 1 Se Se3 8 0.0000 0.0757 0.2133 1 Se Se4 8 0.1834 0.2500 0.5285 1 ]
agm2000080024
Br2Cr3P3
data_[Cr3P3Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.3071] _cell_length_b [10.1202] _cell_length_c [18.0786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [91.6473] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Cr3P3Br2] _chemical_formula_sum '[Cr3 P3 Br2]' _cell_volume [787.6905] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.4062 0.0882 0.4557 1 Cr Cr1 1 0.7612 0.8746 0.5059 1 Cr Cr2 1 0.9482 0.1420 0.5411 1 P P3 1 0.2674 0.9191 0.5501 1 P P4 1 0.4508 0.1074 0.5904 1 P P5 1 0.8907 0.0369 0.4201 1 Br Br6 1 0.2272 0.3198 0.4680 1 Br Br7 1 0.7579 0.6565 0.4687 1 ]
agm003372973
Cu5Ni5Y2
data_[Y2Cu5Ni5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0499] _cell_length_b [4.9355] _cell_length_c [8.5401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Y2(CuNi)5] _chemical_formula_sum '[Y2 Cu5 Ni5]' _cell_volume [170.7031] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 Y Y1 1 0.0000 0.5000 0.0000 1 Cu Cu2 4 0.5000 0.2496 0.2485 1 Cu Cu3 1 0.5000 0.5000 0.5000 1 Ni Ni4 2 0.0000 0.0000 0.1623 1 Ni Ni5 2 0.0000 0.5000 0.3348 1 Ni Ni6 1 0.5000 0.0000 0.0000 1 ]
agm003952638
PbPtSc2
data_[Sc2Pt1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6401] _cell_length_b [4.6401] _cell_length_c [3.8522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2PtPb] _chemical_formula_sum '[Sc2 Pt1 Pb1]' _cell_volume [82.9381] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.0000 1 Pt Pt1 1 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 ]
oqmd-8889220
GaMn4N2Sn
data_[Mn4Ga1Sn1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.9592] _cell_length_b [2.9592] _cell_length_c [12.3819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Mn4GaSnN2] _chemical_formula_sum '[Mn4 Ga1 Sn1 N2]' _cell_volume [93.8988] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.3213 1 Mn Mn1 2 0.6667 0.3333 0.1612 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Sn Sn3 1 0.6667 0.3333 0.5000 1 N N4 2 0.3333 0.6667 0.2470 1 ]
agm004279503
La2MgTl
data_[La2Mg1Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6672] _cell_length_b [3.6672] _cell_length_c [9.2640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [La2MgTl] _chemical_formula_sum '[La2 Mg1 Tl1]' _cell_volume [124.5836] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.9697 1 La La1 1 0.5000 0.5000 0.2772 1 Mg Mg2 1 0.0000 0.0000 0.5337 1 Tl Tl3 1 0.5000 0.5000 0.7194 1 ]
agm004380821
Li2MoRe
data_[Li4Re2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0888] _cell_length_b [9.2365] _cell_length_c [2.5279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li2ReMo] _chemical_formula_sum '[Li4 Re2 Mo2]' _cell_volume [118.8164] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.0000 1 Re Re1 2 0.0000 0.5000 0.5000 1 Mo Mo2 2 0.0000 0.0000 0.5000 1 ]
oqmd-9772487
CuGeNa4Pd2
data_[Na4Cu1Ge1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.7487] _cell_length_b [4.7487] _cell_length_c [6.5302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Na4CuGePd2] _chemical_formula_sum '[Na4 Cu1 Ge1 Pd2]' _cell_volume [147.2550] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.2632 1 Na Na1 1 0.0000 0.0000 0.0000 1 Na Na2 1 0.5000 0.5000 0.5000 1 Cu Cu3 1 0.0000 0.0000 0.5000 1 Ge Ge4 1 0.5000 0.5000 0.0000 1 Pd Pd5 2 0.0000 0.5000 0.7776 1 ]
agm004125383
FeW2Zn
data_[Zn2Fe2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7702] _cell_length_b [3.7702] _cell_length_c [8.1405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ZnFeW2] _chemical_formula_sum '[Zn2 Fe2 W4]' _cell_volume [115.7113] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.5000 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 W W2 4 0.0000 0.5000 0.2500 1 ]
agm005740116
Hg4Sm11Tl9
data_[Sm22Tl18Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [15.3663] _cell_length_b [23.1002] _cell_length_c [3.8419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sm11Tl9Hg4] _chemical_formula_sum '[Sm22 Tl18 Hg8]' _cell_volume [1363.7442] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.2389 0.1729 0.0000 1 Sm Sm1 4 0.0000 0.1631 0.0000 1 Sm Sm2 4 0.0000 0.3561 0.0000 1 Sm Sm3 4 0.2194 0.5000 0.0000 1 Sm Sm4 2 0.0000 0.0000 0.0000 1 Tl Tl5 8 0.1112 0.2570 0.5000 1 Tl Tl6 8 0.1328 0.0769 0.5000 1 Tl Tl7 2 0.0000 0.5000 0.5000 1 Hg Hg8 8 0.1474 0.4026 0.5000 1 ]
agm002642342
B2BaHf
data_[Ba4Hf4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6290] _cell_length_b [6.6290] _cell_length_c [6.6290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaHfB2] _chemical_formula_sum '[Ba4 Hf4 B8]' _cell_volume [291.3060] _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 Hf Hf1 4 0.0000 0.0000 0.5000 1 B B2 8 0.2500 0.2500 0.2500 1 ]
agm003497402
B2Rh6Sr
data_[Sr8B16Rh48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.7669] _cell_length_b [10.7669] _cell_length_c [10.7669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sr(BRh3)2] _chemical_formula_sum '[Sr8 B16 Rh48]' _cell_volume [1248.1478] _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 [ Sr Sr0 8 0.0000 0.0000 0.5000 1 B B1 16 0.1250 0.1250 0.1250 1 Rh Rh2 48 0.0000 0.0000 0.1932 1 ]
agm005971247
BaMg2Tl4
data_[Ba2Mg4Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.2873] _cell_length_b [8.2873] _cell_length_c [6.0697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(MgTl2)2] _chemical_formula_sum '[Ba2 Mg4 Tl8]' _cell_volume [416.8643] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.5000 0.2500 1 Tl Tl2 8 0.1962 0.1962 0.5000 1 ]
agm005217737
Ag2Au3
data_[Ag12Au18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [7.9128] _cell_length_b [7.9128] _cell_length_c [10.6317] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Ag2Au3] _chemical_formula_sum '[Ag12 Au18]' _cell_volume [576.4995] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 12 0.0000 0.0000 0.1242 1 Au Au1 18 0.0000 0.3156 0.7500 1 ]
agm001375094
AuPbPdTh
data_[Th4Pd4Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1840] _cell_length_b [7.1840] _cell_length_c [7.1840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThPdPbAu] _chemical_formula_sum '[Th4 Pd4 Pb4 Au4]' _cell_volume [370.7670] _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 [ Th Th0 4 0.2500 0.2500 0.7500 1 Pd Pd1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
mp-1213562
C6CrDyN6O4
data_[Dy4Cr4C24N24O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.7105] _cell_length_b [13.3747] _cell_length_c [13.5956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [DyCrC6(N3O2)2] _chemical_formula_sum '[Dy4 Cr4 C24 N24 O16]' _cell_volume [1402.0637] _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 0.3355 0.2500 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 C C2 16 0.1928 0.9475 0.0938 1 C C3 8 0.0000 0.1369 0.0747 1 N N4 16 0.1998 0.4135 0.1448 1 N N5 8 0.0000 0.2086 0.1244 1 O O6 8 0.0000 0.3227 0.6750 1 O O7 8 0.1319 0.7044 0.2500 1 ]
agm004726613
NiPu3S8Tl4
data_[Pu9Tl12Ni3S24] 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 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8895] _cell_length_b [7.8895] _cell_length_c [22.4725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu3Tl4NiS8] _chemical_formula_sum '[Pu9 Tl12 Ni3 S24]' _cell_volume [1211.3673] _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 [ Pu Pu0 9 0.0000 0.5000 0.0000 1 Tl Tl1 9 0.0000 0.5000 0.5000 1 Tl Tl2 3 -0.0000 -0.0000 0.5000 1 Ni Ni3 3 -0.0000 -0.0000 0.0000 1 S S4 18 0.0146 0.5073 0.7290 1 S S5 6 0.0000 0.0000 0.2673 1 ]
agm002878079
CsLaPd2
data_[Cs4La4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.3012] _cell_length_b [8.3012] _cell_length_c [8.3019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CsLaPd2] _chemical_formula_sum '[Cs4 La4 Pd8]' _cell_volume [572.0818] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.5000 1 La La1 4 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.1883 0.7500 0.1250 1 ]
agm002555449
BiNiRe3
data_[Re3Ni1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9342] _cell_length_b [4.9342] _cell_length_c [4.9342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Re3NiBi] _chemical_formula_sum '[Re3 Ni1 Bi1]' _cell_volume [120.1290] _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 0.0000 0.5000 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.0000 1 ]
agm001452078
BaNa2SbSc
data_[Ba1Na2Sc1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9156] _cell_length_b [5.9156] _cell_length_c [5.5330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaNa2ScSb] _chemical_formula_sum '[Ba1 Na2 Sc1 Sb1]' _cell_volume [193.6226] _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 0.5000 0.5000 0.5000 1 Na Na1 2 0.0000 0.5000 0.0000 1 Sc Sc2 1 0.0000 0.0000 0.0000 1 Sb Sb3 1 0.0000 0.0000 0.5000 1 ]
agm005565050
Er5Hg2Os2
data_[Er20Hg8Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [16.0062] _cell_length_b [7.3945] _cell_length_c [7.4959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Er5(HgOs)2] _chemical_formula_sum '[Er20 Hg8 Os8]' _cell_volume [887.2006] _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 16 0.1223 0.1796 0.3208 1 Er Er1 4 0.0000 0.0000 0.0000 1 Hg Hg2 8 0.2193 0.0000 0.0000 1 Os Os3 8 0.0000 0.1172 0.6203 1 ]
agm005536774
Er5Tm4
data_[Er10Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5478] _cell_length_b [11.9072] _cell_length_c [12.8514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Er5Tm4] _chemical_formula_sum '[Er10 Tm8]' _cell_volume [542.8889] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.3736 1 Er Er1 4 0.0000 0.2923 0.0000 1 Er Er2 2 0.0000 0.0000 0.0000 1 Tm Tm3 8 0.0000 0.3555 0.3099 1 ]
agm004255990
OsP2Pb
data_[P4Os2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7875] _cell_length_b [7.3560] _cell_length_c [3.2511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [P2OsPb] _chemical_formula_sum '[P4 Os2 Pb2]' _cell_volume [138.4087] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 4 0.2500 0.2500 0.0000 1 Os Os1 2 0.0000 0.5000 0.5000 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 ]
agm002236750
AcPbS2
data_[Ac4Pb4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4008] _cell_length_b [7.4008] _cell_length_c [7.4008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcPbS2] _chemical_formula_sum '[Ac4 Pb4 S8]' _cell_volume [405.3495] _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 0.5000 1 Pb Pb1 4 0.0000 0.0000 0.0000 1 S S2 8 0.2500 0.2500 0.2500 1 ]
agm003937266
CaOs2Zr
data_[Ca2Zr2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2904] _cell_length_b [4.9645] _cell_length_c [8.9398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CaZrOs2] _chemical_formula_sum '[Ca2 Zr2 Os4]' _cell_volume [146.0315] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Zr Zr1 2 0.0000 0.5000 0.5000 1 Os Os2 4 0.0000 0.0000 0.2399 1 ]
agm004815634
NaSe4Tm2Y
data_[Na1Y1Tm2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0738] _cell_length_b [4.0358] _cell_length_c [7.0804] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8890] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaY(TmSe2)2] _chemical_formula_sum '[Na1 Y1 Tm2 Se4]' _cell_volume [191.2530] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Tm Tm2 1 0.0000 0.5000 0.5000 1 Tm Tm3 1 0.5000 0.0000 0.5000 1 Se Se4 2 0.2455 0.0000 0.7411 1 Se Se5 2 0.2529 0.5000 0.2556 1 ]
agm001279441
ClErHo
data_[Ho1Er1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.6367] _cell_length_b [3.6367] _cell_length_c [6.9325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [HoErCl] _chemical_formula_sum '[Ho1 Er1 Cl1]' _cell_volume [79.4031] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.3333 0.6667 0.0218 1 Er Er1 1 0.6667 0.3333 0.6441 1 Cl Cl2 1 0.0000 0.0000 0.3341 1 ]
agm001276520
CeErPu
data_[Ce1Er1Pu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.4934] _cell_length_b [5.4934] _cell_length_c [3.2665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CeErPu] _chemical_formula_sum '[Ce1 Er1 Pu1]' _cell_volume [85.3680] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.3333 0.6667 0.5000 1 Er Er1 1 0.0000 0.0000 0.0000 1 Pu Pu2 1 0.6667 0.3333 0.0000 1 ]
agm003316325
Ho5Pd2Tl2
data_[Ho20Tl8Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [15.4415] _cell_length_b [8.5354] _cell_length_c [7.2238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ho5(TlPd)2] _chemical_formula_sum '[Ho20 Tl8 Pd8]' _cell_volume [952.1023] _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 [ Ho Ho0 16 0.1225 0.1808 0.3460 1 Ho Ho1 4 0.0000 0.0000 0.0000 1 Tl Tl2 8 0.2117 0.0000 0.0000 1 Pd Pd3 8 0.0000 0.1223 0.6359 1 ]
agm001580873
CuHg2SbZr
data_[Zr1Cu1Hg2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8491] _cell_length_b [4.8491] _cell_length_c [5.1916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrCuHg2Sb] _chemical_formula_sum '[Zr1 Cu1 Hg2 Sb1]' _cell_volume [122.0754] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.0000 0.5000 0.0000 1 Sb Sb3 1 0.5000 0.5000 0.5000 1 ]
agm002701335
CoMnTc2
data_[Mn4Co4Tc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9396] _cell_length_b [5.9396] _cell_length_c [5.9396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnCoTc2] _chemical_formula_sum '[Mn4 Co4 Tc8]' _cell_volume [209.5399] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Co Co1 4 0.0000 0.0000 0.5000 1 Tc Tc2 8 0.2500 0.2500 0.2500 1 ]
agm005881973
Sm12Tb3Y
data_[Tb3Sm12Y1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1098] _cell_length_b [5.1098] _cell_length_c [20.4127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb3Sm12Y] _chemical_formula_sum '[Tb3 Sm12 Y1]' _cell_volume [532.9767] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.2500 1 Tb Tb1 1 0.0000 0.0000 0.5000 1 Sm Sm2 4 0.0000 0.5000 0.1252 1 Sm Sm3 4 0.0000 0.5000 0.3750 1 Sm Sm4 2 0.5000 0.5000 0.2500 1 Sm Sm5 1 0.5000 0.5000 0.0000 1 Sm Sm6 1 0.5000 0.5000 0.5000 1 Y Y7 1 0.0000 0.0000 0.0000 1 ]
mp-1104693
C3Ca2HLi
data_[Li2Ca4H2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8189] _cell_length_b [6.8189] _cell_length_c [3.7684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [LiCa2HC3] _chemical_formula_sum '[Li2 Ca4 H2 C6]' _cell_volume [175.2189] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.1822 0.6822 0.5000 1 H H2 2 0.0000 0.0000 0.5000 1 C C3 4 0.1380 0.3620 0.0000 1 C C4 2 0.0000 0.5000 0.0000 1 ]
agm003497907
Cl6GaTi2
data_[Ti4Ga2Cl12] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.1577] _cell_length_b [4.9684] _cell_length_c [7.2592] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7156] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti2GaCl6] _chemical_formula_sum '[Ti4 Ga2 Cl12]' _cell_volume [535.3032] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2496 0.0000 0.1322 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.1058 0.5000 0.6800 1 Cl Cl3 4 0.1081 0.0000 0.1980 1 Cl Cl4 4 0.2459 0.0000 0.8079 1 ]
agm001497805
AuLaMo2Y
data_[La1Y1Mo2Au1] 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 Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8796] _cell_length_b [4.8796] _cell_length_c [5.5346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaYMo2Au] _chemical_formula_sum '[La1 Y1 Mo2 Au1]' _cell_volume [131.7822] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.5000 0.5000 0.5000 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
agm002877715
Au2BaP
data_[Ba4P4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.4448] _cell_length_b [5.4448] _cell_length_c [15.9104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [BaPAu2] _chemical_formula_sum '[Ba4 P4 Au8]' _cell_volume [471.6712] _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 P P1 4 0.0000 0.0000 0.5000 1 Au Au2 8 0.0000 0.2500 0.6250 1 ]
agm003740873
AuBrI4
data_[Au4I16Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.9668] _cell_length_b [7.9954] _cell_length_c [8.3005] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1548] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AuI4Br] _chemical_formula_sum '[Au4 I16 Br4]' _cell_volume [1070.2844] _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 [ Au Au0 4 0.0884 0.5000 0.3007 1 I I1 8 0.0895 0.2508 0.5425 1 I I2 4 0.0000 0.2945 0.0000 1 I I3 4 0.2444 0.5000 0.2882 1 Br Br4 4 0.1147 0.0000 0.1693 1 ]
agm001100548
CdHoY2
data_[Y8Ho4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7067] _cell_length_b [7.7067] _cell_length_c [7.7067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Y2HoCd] _chemical_formula_sum '[Y8 Ho4 Cd4]' _cell_volume [457.7229] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2500 0.2500 0.2500 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 ]
agm001939762
Ag2BiSn
data_[Ag6Sn3Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4317] _cell_length_b [3.4317] _cell_length_c [28.1312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ag2SnBi] _chemical_formula_sum '[Ag6 Sn3 Bi3]' _cell_volume [286.9045] _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 [ Ag Ag0 6 0.0000 0.0000 0.2542 1 Sn Sn1 3 0.0000 0.0000 0.0000 1 Bi Bi2 3 -0.0000 -0.0000 0.5000 1 ]
agm2000107640
P2SbTi
data_[Ti2Sb2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.6206] _cell_length_b [18.5559] _cell_length_c [5.9658] _cell_angle_alpha [90.0000] _cell_angle_beta [114.0077] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [TiSbP2] _chemical_formula_sum '[Ti2 Sb2 P4]' _cell_volume [568.3706] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.7197 0.4720 0.6712 1 Sb Sb1 2 0.1728 0.4700 0.5564 1 P P2 2 0.4900 0.4186 0.2454 1 P P3 2 0.7159 0.4042 0.0269 1 ]
agm006131206
Mg4MoO5
data_[Mg8Mo2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [6.8476] _cell_length_b [6.8476] _cell_length_c [4.3707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Mg4MoO5] _chemical_formula_sum '[Mg8 Mo2 O10]' _cell_volume [204.9407] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.1004 0.2994 0.5000 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 O O2 8 0.1077 0.3118 0.0000 1 O O3 2 0.0000 0.0000 0.5000 1 ]
agm002337129
FePb
data_[Fe4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9269] _cell_length_b [4.0886] _cell_length_c [5.6061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [FePb] _chemical_formula_sum '[Fe4 Pb4]' _cell_volume [158.7732] _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 0.0191 0.2500 0.1147 1 Pb Pb1 4 0.1687 0.2500 0.6223 1 ]
agm004617191
Ac2CeTb3Te6
data_[Ac4Tb6Ce2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.8525] _cell_length_b [4.4440] _cell_length_c [9.1860] _cell_angle_alpha [90.0000] _cell_angle_beta [105.4060] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Tb3CeTe6] _chemical_formula_sum '[Ac4 Tb6 Ce2 Te12]' _cell_volume [781.3120] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1648 0.0000 0.3321 1 Tb Tb1 4 0.1700 0.0000 0.8380 1 Tb Tb2 2 0.0000 0.5000 0.5000 1 Ce Ce3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.0074 0.0000 0.7461 1 Te Te5 4 0.1617 0.5000 0.5990 1 Te Te6 4 0.1677 0.5000 0.0684 1 ]
agm004234674
AgCu2K
data_[K1Cu2Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1812] _cell_length_b [5.1812] _cell_length_c [2.8652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KCu2Ag] _chemical_formula_sum '[K1 Cu2 Ag1]' _cell_volume [76.9185] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.0000 1 Ag Ag2 1 0.0000 0.0000 0.5000 1 ]
agm001378365
IrLiPmSm
data_[Li4Pm4Sm4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1252] _cell_length_b [7.1252] _cell_length_c [7.1252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiPmSmIr] _chemical_formula_sum '[Li4 Pm4 Sm4 Ir4]' _cell_volume [361.7416] _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 Pm Pm1 4 0.2500 0.2500 0.2500 1 Sm Sm2 4 0.2500 0.2500 0.7500 1 Ir Ir3 4 0.0000 0.0000 0.5000 1 ]
agm006067351
Mn3Pt4Tm
data_[Tm1Mn3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mn 1.5500 1.4000 0.6483 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2089] _cell_length_b [4.2089] _cell_length_c [7.3355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmMn3Pt4] _chemical_formula_sum '[Tm1 Mn3 Pt4]' _cell_volume [129.9473] _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 1 0.0000 0.0000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Mn Mn2 1 0.5000 0.5000 0.0000 1 Mn Mn3 1 0.5000 0.5000 0.5000 1 Pt Pt4 4 0.0000 0.5000 0.2328 1 ]
agm003026778
Pd2Ta2V
data_[Ta4V2Pd4] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8346] _cell_length_b [7.8346] _cell_length_c [2.7691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ta2VPd2] _chemical_formula_sum '[Ta4 V2 Pd4]' _cell_volume [169.9724] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.1755 0.6755 0.5000 1 V V1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.1227 0.3773 0.0000 1 ]
agm006100632
AuLi4Te3
data_[Li16Te12Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [11.8137] _cell_length_b [7.1749] _cell_length_c [9.3601] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8278] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Li4Te3Au] _chemical_formula_sum '[Li16 Te12 Au4]' _cell_volume [779.2552] _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 0.0753 0.1720 0.5418 1 Li Li1 4 0.2417 0.3446 0.1652 1 Li Li2 4 0.3005 0.2211 0.8083 1 Li Li3 4 0.3868 0.3421 0.4804 1 Te Te4 4 0.1514 0.4859 0.3994 1 Te Te5 4 0.2929 0.0055 0.5491 1 Te Te6 4 0.4805 0.4696 0.7591 1 Au Au7 4 0.4607 0.1502 0.2466 1 ]
agm2000091771
OPd2Se3
data_[Pd2Se3O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.9176] _cell_length_b [6.2204] _cell_length_c [18.0750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [104.7934] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Pd2Se3O] _chemical_formula_sum '[Pd2 Se3 O1]' _cell_volume [425.8706] _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 [ Pd Pd0 1 0.4069 0.7858 0.5402 1 Pd Pd1 1 0.6312 0.3603 0.4663 1 Se Se2 1 0.2011 0.5815 0.4197 1 Se Se3 1 0.8046 0.5763 0.5898 1 Se Se4 1 0.8545 0.0271 0.4629 1 O O5 1 0.2323 0.1077 0.5212 1 ]
agm004575703
Cu2RbS6Zr2
data_[Rb1Zr2Cu2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9812] _cell_length_b [7.0907] _cell_length_c [7.4067] _cell_angle_alpha [115.5213] _cell_angle_beta [93.1928] _cell_angle_gamma [117.9152] _symmetry_Int_Tables_number [2] _chemical_formula_structural [RbZr2(CuS3)2] _chemical_formula_sum '[Rb1 Zr2 Cu2 S6]' _cell_volume [276.7205] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.0000 0.5000 1 Zr Zr1 2 0.1543 0.3351 0.4898 1 Cu Cu2 2 0.0621 0.2762 0.0622 1 S S3 2 0.0128 0.1438 0.7271 1 S S4 2 0.1783 0.7367 0.7514 1 S S5 2 0.4048 0.4310 0.2724 1 ]
oqmd-6093292
Al3AuCo2Zr3
data_[Zr3Al3Co2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.0723] _cell_length_b [7.0723] _cell_length_c [3.5038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Zr3Al3Co2Au] _chemical_formula_sum '[Zr3 Al3 Co2 Au1]' _cell_volume [151.7735] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.5891 0.0000 1 Al Al1 3 0.0000 0.2723 0.5000 1 Co Co2 2 0.3333 0.6667 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
oqmd-2840772
AgFeGaTa
data_[Ta4Ga4Fe4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2759] _cell_length_b [6.2759] _cell_length_c [6.2759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaGaFeAg] _chemical_formula_sum '[Ta4 Ga4 Fe4 Ag4]' _cell_volume [247.1912] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.2500 0.2500 0.7500 1 Ga Ga1 4 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 Ag Ag3 4 0.0000 0.0000 0.0000 1 ]
oqmd-5491730
CdDyTe3Tl
data_[Dy4Tl4Cd4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.6960] _cell_length_b [4.4612] _cell_length_c [15.3814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [DyTlCdTe3] _chemical_formula_sum '[Dy4 Tl4 Cd4 Te12]' _cell_volume [802.5633] _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 0.0115 0.7500 0.7524 1 Tl Tl1 4 0.2350 0.2500 0.4890 1 Cd Cd2 4 0.2413 0.7500 0.2852 1 Te Te3 4 0.0382 0.7500 0.3842 1 Te Te4 4 0.0607 0.2500 0.8888 1 Te Te5 4 0.2394 0.2500 0.1684 1 ]
agm001977861
Ac2ErPm
data_[Ac6Pm3Er3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7164] _cell_length_b [3.7164] _cell_length_c [39.3999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2PmEr] _chemical_formula_sum '[Ac6 Pm3 Er3]' _cell_volume [471.2822] _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 6 0.0000 0.0000 0.0877 1 Pm Pm1 3 -0.0000 -0.0000 0.5000 1 Er Er2 3 0.0000 0.0000 0.0000 1 ]
agm005975255
F8K3Nb
data_[K3Nb1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8437] _cell_length_b [5.8437] _cell_length_c [5.8437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [K3NbF8] _chemical_formula_sum '[K3 Nb1 F8]' _cell_volume [199.5600] _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 3 0.0000 0.5000 0.5000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 F F2 8 0.2051 0.2051 0.2051 1 ]
agm002970973
CoRh2Sn2
data_[Co2Sn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4620] _cell_length_b [7.4620] _cell_length_c [3.0960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Co(SnRh)2] _chemical_formula_sum '[Co2 Sn4 Rh4]' _cell_volume [172.3869] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.1627 0.6627 0.5000 1 Rh Rh2 4 0.1376 0.3624 0.0000 1 ]
agm002940640
Ag2I2Pd
data_[Ag4Pd2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0408] _cell_length_b [4.0408] _cell_length_c [15.8998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ag2PdI2] _chemical_formula_sum '[Ag4 Pd2 I4]' _cell_volume [259.6147] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.5000 0.2500 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.3882 1 ]
agm005159543
HgPb2S5Sb
data_[Hg4Sb4Pb8S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9850] _cell_length_b [17.5514] _cell_length_c [13.0498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [HgSbPb2S5] _chemical_formula_sum '[Hg4 Sb4 Pb8 S20]' _cell_volume [912.7440] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.0000 0.4467 0.4462 1 Sb Sb1 4 0.0000 0.2280 0.0273 1 Pb Pb2 4 0.0000 0.0930 0.6516 1 Pb Pb3 4 0.0000 0.1234 0.2900 1 S S4 4 0.0000 0.0703 0.0683 1 S S5 4 0.0000 0.2641 0.6711 1 S S6 4 0.0000 0.2885 0.3952 1 S S7 4 0.0000 0.3721 0.9990 1 S S8 4 0.0000 0.4953 0.7753 1 ]
agm002147458
AuF2
data_[Au4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.3509] _cell_length_b [5.9483] _cell_length_c [6.3805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [AuF2] _chemical_formula_sum '[Au4 F8]' _cell_volume [203.0840] _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 [ Au Au0 4 0.0000 0.0000 0.0000 1 F F1 8 0.2259 0.2306 0.3928 1 ]
agm002472055
FRe3Sc
data_[Sc1Re3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Re 1.9000 1.3500 0.7125 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6740] _cell_length_b [4.6740] _cell_length_c [4.6740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScRe3F] _chemical_formula_sum '[Sc1 Re3 F1]' _cell_volume [102.1113] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Re Re1 3 0.0000 0.0000 0.5000 1 F F2 1 0.5000 0.5000 0.5000 1 ]
agm001177303
BiKPd4
data_[K4Bi4Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7956] _cell_length_b [7.7956] _cell_length_c [7.7956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KBiPd4] _chemical_formula_sum '[K4 Bi4 Pd16]' _cell_volume [473.7548] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Pd Pd2 16 0.1257 0.3743 0.8743 1 ]
agm005066407
BiKMoO5
data_[K4Bi4Mo4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.8644] _cell_length_b [10.3824] _cell_length_c [8.3317] _cell_angle_alpha [90.0000] _cell_angle_beta [113.9672] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [KBiMoO5] _chemical_formula_sum '[K4 Bi4 Mo4 O20]' _cell_volume [621.6377] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.3222 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.0000 0.3207 0.7500 1 O O3 8 0.0976 0.2192 0.6327 1 O O4 8 0.1745 0.4239 0.9035 1 O O5 4 0.0000 0.0738 0.2500 1 ]
agm003001648
Hg2NaPb2
data_[Na2Hg4Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.5932] _cell_length_b [8.5932] _cell_length_c [3.9809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Na(HgPb)2] _chemical_formula_sum '[Na2 Hg4 Pb4]' _cell_volume [293.9568] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.1532 0.3468 0.0000 1 Pb Pb2 4 0.1452 0.6452 0.5000 1 ]
agm005874015
Bi2Cs5Pt
data_[Cs15Bi6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.5591] _cell_length_b [6.5591] _cell_length_c [30.9331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs5Bi2Pt] _chemical_formula_sum '[Cs15 Bi6 Pt3]' _cell_volume [1152.5023] _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 [ Cs Cs0 6 0.0000 0.0000 0.2192 1 Cs Cs1 6 0.0000 0.0000 0.3579 1 Cs Cs2 3 -0.0000 -0.0000 0.5000 1 Bi Bi3 6 0.0000 0.0000 0.0872 1 Pt Pt4 3 0.0000 0.0000 0.0000 1 ]
agm004607780
DyLa2Pm3Se6
data_[La4Pm6Dy2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.3459] _cell_length_b [4.2002] _cell_length_c [8.4774] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1604] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Pm3DySe6] _chemical_formula_sum '[La4 Pm6 Dy2 Se12]' _cell_volume [636.0860] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1663 0.0000 0.3337 1 Pm Pm1 4 0.1695 0.0000 0.8344 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Dy Dy3 2 0.0000 0.5000 0.0000 1 Se Se4 4 0.0032 0.0000 0.7597 1 Se Se5 4 0.1624 0.5000 0.0762 1 Se Se6 4 0.1649 0.5000 0.5878 1 ]
agm003651184
La4Pm5Sm
data_[La8Pm10Sm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [10.7163] _cell_length_b [10.7163] _cell_length_c [6.0831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [La4Pm5Sm] _chemical_formula_sum '[La8 Pm10 Sm2]' _cell_volume [698.5754] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.2016 0.3694 1 Pm Pm1 8 0.1602 0.3398 0.8448 1 Pm Pm2 2 0.0000 0.0000 0.0000 1 Sm Sm3 2 0.0000 0.5000 0.3421 1 ]
oqmd-6517367
ScSi2Ti2Tm
data_[Tm1Sc1Ti2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1519] _cell_length_b [4.1519] _cell_length_c [6.6706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TmSc(TiSi)2] _chemical_formula_sum '[Tm1 Sc1 Ti2 Si2]' _cell_volume [114.9892] _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 1 0.0000 0.0000 0.2927 1 Sc Sc1 1 0.5000 0.5000 0.7169 1 Ti Ti2 1 0.0000 0.0000 0.7487 1 Ti Ti3 1 0.5000 0.5000 0.2498 1 Si Si4 2 0.0000 0.5000 0.9960 1 ]
agm005570906
Ag2Br7Cd2
data_[Cd4Ag4Br14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5749] _cell_length_b [12.7655] _cell_length_c [8.4182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5282] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd2Ag2Br7] _chemical_formula_sum '[Cd4 Ag4 Br14]' _cell_volume [813.9920] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.3304 0.0000 1 Ag Ag1 4 0.2409 0.5000 0.2999 1 Br Br2 8 0.2222 0.1987 0.7970 1 Br Br3 4 0.0994 0.5000 0.7969 1 Br Br4 2 0.0000 0.0000 0.5000 1 ]
agm005093439
BiKO6S
data_[K1Bi1S1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.1869] _cell_length_b [5.1869] _cell_length_c [5.9637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [KBiSO6] _chemical_formula_sum '[K1 Bi1 S1 O6]' _cell_volume [138.9515] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Bi Bi1 1 0.3333 0.6667 0.5000 1 S S2 1 0.6667 0.3333 0.5000 1 O O3 6 0.4113 0.0651 0.6731 1 ]
agm003993961
CrPbSe
data_[Cr1Pb1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3210] _cell_length_b [4.3210] _cell_length_c [4.4725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CrPbSe] _chemical_formula_sum '[Cr1 Pb1 Se1]' _cell_volume [72.3179] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.5000 1 Pb Pb1 1 0.6667 0.3333 0.0000 1 Se Se2 1 0.3333 0.6667 0.5000 1 ]
agm001289277
GeMnMoPd
data_[Mn4Ge4Mo4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1621] _cell_length_b [6.1621] _cell_length_c [6.1621] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnGeMoPd] _chemical_formula_sum '[Mn4 Ge4 Mo4 Pd4]' _cell_volume [233.9797] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2500 0.2500 0.7500 1 Ge Ge1 4 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
oqmd-2588219
CuNbSiV
data_[Nb4V4Cu4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0932] _cell_length_b [6.0932] _cell_length_c [6.0932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbVCuSi] _chemical_formula_sum '[Nb4 V4 Cu4 Si4]' _cell_volume [226.2176] _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 [ Nb Nb0 4 0.2500 0.2500 0.7500 1 V V1 4 0.0000 0.0000 0.5000 1 Si Si2 4 0.0000 0.0000 0.0000 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
agm003675293
Cd5MnO6
data_[Mn2Cd10O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.8080] _cell_length_b [10.0540] _cell_length_c [5.8046] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5752] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MnCd5O6] _chemical_formula_sum '[Mn2 Cd10 O12]' _cell_volume [319.3585] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.1674 0.5000 1 Cd Cd2 4 0.0000 0.3336 0.0000 1 Cd Cd3 2 0.0000 0.5000 0.5000 1 O O4 8 0.2421 0.1607 0.2447 1 O O5 4 0.2395 0.0000 0.7612 1 ]
agm004903230
HgO8Tm2W
data_[Tm4Hg2W2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2236] _cell_length_b [6.7764] _cell_length_c [6.9137] _cell_angle_alpha [90.0000] _cell_angle_beta [94.7702] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm2HgWO8] _chemical_formula_sum '[Tm4 Hg2 W2 O16]' _cell_volume [337.2562] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0141 0.5000 0.2462 1 Hg Hg1 2 0.0000 0.0000 0.5000 1 W W2 2 0.0000 0.0000 0.0000 1 O O3 4 0.0000 0.2869 0.0000 1 O O4 4 0.0000 0.3032 0.5000 1 O O5 4 0.1616 0.0000 0.7703 1 O O6 4 0.2124 0.0000 0.1780 1 ]
agm004082989
BrSrZr2
data_[Sr2Zr4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.7485] _cell_length_b [4.7485] _cell_length_c [9.4502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrZr2Br] _chemical_formula_sum '[Sr2 Zr4 Br2]' _cell_volume [213.0870] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.2500 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 Zr Zr2 2 0.0000 0.5000 0.7500 1 Br Br3 2 0.0000 0.0000 0.5000 1 ]
agm004884702
Cl2CuO8Pb
data_[Cu2Pb2Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9299] _cell_length_b [6.8003] _cell_length_c [6.1930] _cell_angle_alpha [90.0000] _cell_angle_beta [93.8596] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CuPb(ClO4)2] _chemical_formula_sum '[Cu2 Pb2 Cl4 O16]' _cell_volume [375.2189] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.0000 1 Pb Pb1 2 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.0956 0.5000 0.2438 1 O O3 8 0.0117 0.1897 0.2249 1 O O4 4 0.1763 0.5000 0.0475 1 O O5 4 0.1956 0.5000 0.4457 1 ]
agm004628016
I3IrPm6Ru2
data_[Pm12Ir2Ru4I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1831] _cell_length_b [12.4382] _cell_length_c [8.4538] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4689] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm6IrRu2I3] _chemical_formula_sum '[Pm12 Ir2 Ru4 I6]' _cell_volume [724.3154] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2303 0.1686 0.1850 1 Pm Pm1 4 0.2241 0.5000 0.1845 1 Ru Ru2 4 0.0000 0.3332 0.0000 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 I I4 4 0.0000 0.1672 0.5000 1 I I5 2 0.0000 0.5000 0.5000 1 ]
agm001983362
GdMn2Pu
data_[Gd3Pu3Mn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pu 1.2800 1.7500 0.9675 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2617] _cell_length_b [4.2617] _cell_length_c [15.0962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GdPuMn2] _chemical_formula_sum '[Gd3 Pu3 Mn6]' _cell_volume [237.4427] _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 [ Gd Gd0 3 0.0000 0.0000 0.0000 1 Pu Pu1 3 -0.0000 -0.0000 0.5000 1 Mn Mn2 6 0.0000 0.0000 0.2013 1 ]
agm004037034
Br2ClSe
data_[Se1Br2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5689] _cell_length_b [3.5689] _cell_length_c [7.3938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SeBr2Cl] _chemical_formula_sum '[Se1 Br2 Cl1]' _cell_volume [94.1765] _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 [ Se Se0 1 0.5000 0.5000 0.5000 1 Br Br1 2 0.0000 0.0000 0.2783 1 Cl Cl2 1 0.5000 0.5000 0.0000 1 ]
agm006101231
GaHg5Zr6
data_[Zr12Ga2Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4819] _cell_length_b [8.4331] _cell_length_c [13.4604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Zr6GaHg5] _chemical_formula_sum '[Zr12 Ga2 Hg10]' _cell_volume [508.7520] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.0000 0.2449 0.1645 1 Zr Zr1 4 0.0000 0.2599 0.5000 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.0000 0.3360 1 Hg Hg4 4 0.0000 0.5000 0.3306 1 Hg Hg5 2 0.0000 0.5000 0.0000 1 ]
agm005605055
Pd2Sn4Sr3
data_[Sr6Sn8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6655] _cell_length_b [4.8584] _cell_length_c [9.4264] _cell_angle_alpha [90.0000] _cell_angle_beta [112.1362] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr3(Sn2Pd)2] _chemical_formula_sum '[Sr6 Sn8 Pd4]' _cell_volume [494.8636] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1788 0.5000 0.6312 1 Sr Sr1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0213 0.0000 0.3499 1 Sn Sn3 4 0.2385 0.5000 0.0946 1 Pd Pd4 4 0.0940 0.5000 0.2679 1 ]
agm001348749
AgGaPaTm
data_[Tm4Pa4Ga4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1855] _cell_length_b [7.1855] _cell_length_c [7.1855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmPaGaAg] _chemical_formula_sum '[Tm4 Pa4 Ga4 Ag4]' _cell_volume [371.0025] _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 [ Tm Tm0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Ag Ag3 4 0.2500 0.2500 0.2500 1 ]
agm005094110
NaO6PmTc
data_[Na2Pm2Tc2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.5454] _cell_length_b [9.6653] _cell_length_c [4.8762] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6717] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [NaPmTcO6] _chemical_formula_sum '[Na2 Pm2 Tc2 O12]' _cell_volume [261.2450] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.3269 0.5000 1 Pm Pm1 2 0.0000 0.0013 0.0000 1 Tc Tc2 2 0.0000 0.6493 0.5000 1 O O3 4 0.1060 0.8215 0.3081 1 O O4 4 0.1452 0.5346 0.2603 1 O O5 4 0.2171 0.1555 0.2811 1 ]
agm003452631
RbSe4Ti2
data_[Rb4Ti8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8234] _cell_length_b [13.1023] _cell_length_c [13.4138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Rb(TiSe2)2] _chemical_formula_sum '[Rb4 Ti8 Se16]' _cell_volume [671.9611] _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 0.3926 0.2500 1 Ti Ti1 8 0.0000 0.1304 0.0676 1 Se Se2 8 0.0000 0.2390 0.5973 1 Se Se3 4 0.0000 0.0961 0.2500 1 Se Se4 4 0.0000 0.5000 0.0000 1 ]
agm002006452
INa2Tl
data_[Na6Tl3I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0750] _cell_length_b [4.0750] _cell_length_c [31.3979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na2TlI] _chemical_formula_sum '[Na6 Tl3 I3]' _cell_volume [451.5212] _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 [ Na Na0 6 0.0000 0.0000 0.1001 1 Tl Tl1 3 0.0000 0.0000 0.0000 1 I I2 3 -0.0000 -0.0000 0.5000 1 ]