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MP-20
mp-755568
GaBiO3
data_[Ga6Bi6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [5.5850] _cell_length_b [5.5850] _cell_length_c [13.8878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [161] _chemical_formula_structural [GaBiO3] _chemical_formula_sum '[Ga6 Bi6 O18]' _cell_volume [375.1494] _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 [ Ga Ga0 6 0.0000 0.0000 0.0109 1.0 Bi Bi1 6 0.0000 0.0000 0.2864 1.0 O O2 18 0.1058 0.3505 0.5766 1.0 ]
MP-20
mp-1096882
Cr3N2
data_[Cr18N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [4.7208] _cell_length_b [4.7208] _cell_length_c [14.2890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Cr3N2] _chemical_formula_sum '[Cr18 N12]' _cell_volume [275.7760] _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 [ Cr Cr0 18 0.0000 0.3253 0.7500 1.0 N N1 12 0.0000 0.0000 0.1594 1.0 ]
MP-20
mp-1183305
BaSrHg2
data_[Ba4Sr4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2551] _cell_length_b [8.2551] _cell_length_c [8.2551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaSrHg2] _chemical_formula_sum '[Ba4 Sr4 Hg8]' _cell_volume [562.5580] _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 0.5000 1.0 Sr Sr1 4 0.0000 0.0000 0.0000 1.0 Hg Hg2 8 0.2500 0.2500 0.2500 1.0 ]
MP-20
mp-1221656
MnAl2Ni
data_[Mn1Al2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8045] _cell_length_b [2.8045] _cell_length_c [6.4069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnAl2Ni] _chemical_formula_sum '[Mn1 Al2 Ni1]' _cell_volume [50.3919] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.0000 1.0 Al Al1 2 0.0000 0.0000 0.2641 1.0 Ni Ni2 1 0.5000 0.5000 0.5000 1.0 ]
MP-20
mp-632286
Sb
data_[Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [3.1646] _cell_length_b [4.3438] _cell_length_c [4.4077] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6596] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sb] _chemical_formula_sum '[Sb2]' _cell_volume [60.5654] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 2 0.0434 0.2500 0.2365 1.0 ]
MP-20
mp-1216765
V2Co9W
data_[V6Co27W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.0144] _cell_length_b [5.0144] _cell_length_c [18.2511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [V2Co9W] _chemical_formula_sum '[V6 Co27 W3]' _cell_volume [397.4251] _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 [ V V0 3 0.0000 0.0000 0.0003 1.0 V V1 3 0.0000 0.0000 0.2181 1.0 Co Co2 9 0.0035 0.5017 0.9993 1.0 Co Co3 9 0.0104 0.5052 0.2236 1.0 Co Co4 9 0.1708 0.3416 0.1108 1.0 W W5 3 0.0000 0.0000 0.7807 1.0 ]
MP-20
mp-1185750
Mg2AgHg
data_[Mg8Ag4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8136] _cell_length_b [6.8136] _cell_length_c [6.8136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mg2AgHg] _chemical_formula_sum '[Mg8 Ag4 Hg4]' _cell_volume [316.3201] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2500 0.2500 0.2500 1.0 Ag Ag1 4 0.0000 0.0000 0.5000 1.0 Hg Hg2 4 0.0000 0.0000 0.0000 1.0 ]
MP-20
mp-1222453
LiLa4CuO8
data_[Li2La8Cu2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.5368] _cell_length_b [3.8162] _cell_length_c [7.5615] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1906] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiLa4CuO8] _chemical_formula_sum '[Li2 La8 Cu2 O16]' _cell_volume [375.1276] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.0 La La1 4 0.1357 0.5000 0.8268 1.0 La La2 4 0.1385 0.5000 0.3098 1.0 Cu Cu3 2 0.0000 0.0000 0.5000 1.0 O O4 4 0.0011 0.0000 0.2593 1.0 O O5 4 0.1806 0.0000 0.5915 1.0 O O6 4 0.1816 0.0000 0.0899 1.0 O O7 2 0.0000 0.5000 0.0000 1.0 O O8 2 0.0000 0.5000 0.5000 1.0 ]
MP-20
mp-1095673
CrCoSi
data_[Cr4Co4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7556] _cell_length_b [3.6007] _cell_length_c [6.7172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CrCoSi] _chemical_formula_sum '[Cr4 Co4 Si4]' _cell_volume [139.2071] _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 [ Cr Cr0 4 0.0261 0.2500 0.6784 1.0 Co Co1 4 0.1455 0.2500 0.0577 1.0 Si Si2 4 0.2394 0.7500 0.8752 1.0 ]
MP-20
mp-1221275
Na2Zn3GeAs4
data_[Na4Zn6Ge2As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [16.6613] _cell_length_b [4.1312] _cell_length_c [7.1790] _cell_angle_alpha [90.0000] _cell_angle_beta [115.2871] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Na2Zn3GeAs4] _chemical_formula_sum '[Na4 Zn6 Ge2 As8]' _cell_volume [446.7887] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4917 0.0000 0.4923 1.0 Na Na1 2 0.4958 0.5000 0.9941 1.0 Zn Zn2 2 0.1974 0.0000 0.5184 1.0 Zn Zn3 2 0.3190 0.5000 0.4997 1.0 Zn Zn4 2 0.3275 0.0000 0.9786 1.0 Ge Ge5 2 0.1866 0.5000 0.0304 1.0 As As6 2 0.1298 0.5000 0.3016 1.0 As As7 2 0.1333 0.0000 0.7954 1.0 As As8 2 0.3528 0.5000 0.1901 1.0 As As9 2 0.3720 0.0000 0.6994 1.0 ]
MP-20
mp-1103567
Zr4NiP
data_[Zr8Ni2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mcc] _cell_length_a [6.4826] _cell_length_b [6.4826] _cell_length_c [5.3554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [124] _chemical_formula_structural [Zr4NiP] _chemical_formula_sum '[Zr8 Ni2 P2]' _cell_volume [225.0524] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1615 0.3384 0.0000 1.0 Ni Ni1 2 0.0000 0.0000 0.2500 1.0 P P2 2 0.5000 0.5000 0.2500 1.0 ]
MP-20
mp-1227325
BaSrMgTeO6
data_[Ba4Sr4Mg4Te4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1289] _cell_length_b [8.1289] _cell_length_c [8.1289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaSrMgTeO6] _chemical_formula_sum '[Ba4 Sr4 Mg4 Te4 O24]' _cell_volume [537.1521] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2500 0.2500 0.2500 1.0 Sr Sr1 4 0.2500 0.2500 0.7500 1.0 Mg Mg2 4 0.0000 0.0000 0.0000 1.0 Te Te3 4 0.0000 0.0000 0.5000 1.0 O O4 24 0.0000 0.0000 0.2598 1.0 ]
MP-20
mp-6732
La2MgIrO6
data_[La4Mg2Ir2O12] 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 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5984] _cell_length_b [5.7175] _cell_length_c [9.7287] _cell_angle_alpha [90.0000] _cell_angle_beta [125.0573] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [La2MgIrO6] _chemical_formula_sum '[La4 Mg2 Ir2 O12]' _cell_volume [254.9120] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2617 0.0486 0.2508 1.0 Mg Mg1 2 0.5000 0.0000 0.0000 1.0 Ir Ir2 2 0.0000 0.0000 0.5000 1.0 O O3 4 0.1609 0.0229 0.7481 1.0 O O4 4 0.2493 0.7110 0.5472 1.0 O O5 4 0.3388 0.2057 0.5470 1.0 ]
MP-20
mp-768221
YBiO3
data_[Y6Bi6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [6.0267] _cell_length_b [6.0267] _cell_length_c [15.2709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [161] _chemical_formula_structural [YBiO3] _chemical_formula_sum '[Y6 Bi6 O18]' _cell_volume [480.3386] _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 [ Y Y0 6 0.0000 0.0000 0.2235 1.0 Bi Bi1 6 0.0000 0.0000 0.0098 1.0 O O2 18 0.0704 0.3724 0.7817 1.0 ]
MP-20
mp-21419
CeMg2
data_[Ce8Mg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.6251] _cell_length_b [8.6251] _cell_length_c [8.6251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [CeMg2] _chemical_formula_sum '[Ce8 Mg16]' _cell_volume [641.6513] _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 [ Ce Ce0 8 0.0000 0.0000 0.5000 1.0 Mg Mg1 16 0.1250 0.1250 0.1250 1.0 ]
MP-20
mp-11258
TbAu
data_[Tb1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6221] _cell_length_b [3.6221] _cell_length_c [3.6221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TbAu] _chemical_formula_sum '[Tb1 Au1]' _cell_volume [47.5195] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.5000 1.0 Au Au1 1 0.0000 0.0000 0.0000 1.0 ]
MP-20
mp-850956
Li2Mn3Cr3O12
data_[Li2Mn3Cr3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.1171] _cell_length_b [8.8031] _cell_length_c [5.2582] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0986] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Li2Mn3Cr3O12] _chemical_formula_sum '[Li2 Mn3 Cr3 O12]' _cell_volume [223.8222] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.5000 0.0000 1.0 Li Li1 1 0.5000 0.0000 0.0000 1.0 Mn Mn2 2 0.0000 0.3318 0.5000 1.0 Mn Mn3 1 0.0000 0.0000 0.5000 1.0 Cr Cr4 2 0.5000 0.1711 0.5000 1.0 Cr Cr5 1 0.5000 0.5000 0.5000 1.0 O O6 4 0.2311 0.1631 0.7025 1.0 O O7 4 0.2531 0.3352 0.2971 1.0 O O8 2 0.2191 0.5000 0.7026 1.0 O O9 2 0.2712 0.0000 0.3074 1.0 ]
MP-20
mp-849731
LiTiV2O6
data_[Li2Ti2V4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.5472] _cell_length_b [3.0246] _cell_length_c [6.0251] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8208] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LiTiV2O6] _chemical_formula_sum '[Li2 Ti2 V4 O12]' _cell_volume [222.9566] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3348 0.0000 0.1658 1.0 Ti Ti1 2 0.1524 0.5000 0.3687 1.0 V V2 2 0.0150 0.0000 0.9736 1.0 V V3 2 0.3394 0.0000 0.6620 1.0 O O4 2 0.0043 0.5000 0.7662 1.0 O O5 2 0.0051 0.5000 0.2041 1.0 O O6 2 0.1613 0.0000 0.1263 1.0 O O7 2 0.1680 0.0000 0.5662 1.0 O O8 2 0.3173 0.5000 0.4265 1.0 O O9 2 0.3552 0.5000 0.9025 1.0 ]
MP-20
mp-559847
Ag5P(S2Cl)2
data_[Ag10P2S8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.4875] _cell_length_b [11.2440] _cell_length_c [6.3335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ag5P(S2Cl)2] _chemical_formula_sum '[Ag10 P2 S8 Cl4]' _cell_volume [533.2161] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2187 0.1910 0.8709 1.0 Ag Ag1 2 0.5000 0.0000 0.4047 1.0 P P2 2 0.0000 0.0000 0.4611 1.0 S S3 4 0.0000 0.1480 0.2627 1.0 S S4 4 0.2278 0.0000 0.6500 1.0 Cl Cl5 4 0.5000 0.1723 0.1157 1.0 ]
MP-20
mp-1106203
Ce(Tl3Te2)3
data_[Ce2Tl18Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.0755] _cell_length_b [9.0755] _cell_length_c [13.6607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ce(Tl3Te2)3] _chemical_formula_sum '[Ce2 Tl18 Te12]' _cell_volume [1125.1565] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1.0 Tl Tl1 16 0.1389 0.6574 0.3428 1.0 Tl Tl2 2 0.0000 0.0000 0.5000 1.0 Te Te3 8 0.1515 0.6750 0.0000 1.0 Te Te4 4 0.0000 0.0000 0.2374 1.0 ]
MP-20
mp-754382
He
data_[He1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ He 4.16 1.4 0.0000 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [2.7154] _cell_length_b [2.7154] _cell_length_c [2.4712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [He] _chemical_formula_sum '[He1]' _cell_volume [15.7806] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ He He0 1 0.0000 0.0000 0.0000 1.0 ]
MP-20
mp-560262
Zn(InS2)2
data_[Zn2In4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.9248] _cell_length_b [3.9248] _cell_length_c [25.3096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Zn(InS2)2] _chemical_formula_sum '[Zn2 In4 S8]' _cell_volume [337.6302] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4119 1.0 In In1 2 0.3333 0.6667 0.0974 1.0 In In2 2 0.3333 0.6667 0.7556 1.0 S S3 2 0.0000 0.0000 0.0545 1.0 S S4 2 0.0000 0.0000 0.3051 1.0 S S5 2 0.3333 0.6667 0.1944 1.0 S S6 2 0.3333 0.6667 0.9317 1.0 ]
MP-20
mp-21521
Cs2PbO3
data_[Cs8Pb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.6061] _cell_length_b [7.9020] _cell_length_c [6.2116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Cs2PbO3] _chemical_formula_sum '[Cs8 Pb4 O12]' _cell_volume [569.6702] _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 8 0.1626 0.3547 0.7540 1.0 Pb Pb1 4 0.0000 0.0878 0.2348 1.0 O O2 8 0.1239 0.0148 0.4919 1.0 O O3 4 0.0000 0.3481 0.1904 1.0 ]
MP-20
mp-1018020
NiAgSe2
data_[Ni3Ag3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6413] _cell_length_b [3.6413] _cell_length_c [20.7610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NiAgSe2] _chemical_formula_sum '[Ni3 Ag3 Se6]' _cell_volume [238.3915] _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 [ Ni Ni0 3 0.0000 0.0000 0.0029 1.0 Ag Ag1 3 0.0000 0.0000 0.8511 1.0 Se Se2 3 0.0000 0.0000 0.2744 1.0 Se Se3 3 0.0000 0.0000 0.7277 1.0 ]
MP-20
mp-570558
Rb2NbCl6
data_[Rb4Nb2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.3669] _cell_length_b [7.3669] _cell_length_c [10.0999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2NbCl6] _chemical_formula_sum '[Rb4 Nb2 Cl12]' _cell_volume [548.1301] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.2500 1.0 Nb Nb1 2 0.0000 0.0000 0.0000 1.0 Cl Cl2 8 0.2347 0.2347 0.0000 1.0 Cl Cl3 4 0.0000 0.0000 0.2408 1.0 ]
MP-20
mp-1227213
Ce4UC10
data_[Ce8U2C20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 U 1.3800 1.7500 0.9913 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7315] _cell_length_b [6.2303] _cell_length_c [18.5435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce4UC10] _chemical_formula_sum '[Ce8 U2 C20]' _cell_volume [431.1071] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.1950 1.0 Ce Ce1 4 0.0000 0.0000 0.4036 1.0 U U2 2 0.0000 0.0000 0.0000 1.0 C C3 8 0.0000 0.3924 0.4058 1.0 C C4 8 0.0000 0.3957 0.2006 1.0 C C5 4 0.0000 0.3911 0.0000 1.0 ]
MP-20
mvc-16572
CaMoO3
data_[Ca4Mo4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5048] _cell_length_b [5.7303] _cell_length_c [7.9862] _cell_angle_alpha [89.8029] _cell_angle_beta [89.8901] _cell_angle_gamma [89.2728] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CaMoO3] _chemical_formula_sum '[Ca4 Mo4 O12]' _cell_volume [251.8959] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0099 0.0482 0.7517 1.0 Ca Ca1 2 0.4862 0.5558 0.7506 1.0 Mo Mo2 1 0.0000 0.5000 0.0000 1.0 Mo Mo3 1 0.0000 0.5000 0.5000 1.0 Mo Mo4 1 0.5000 0.0000 0.0000 1.0 Mo Mo5 1 0.5000 0.0000 0.5000 1.0 O O6 2 0.1020 0.5417 0.2553 1.0 O O7 2 0.1899 0.7910 0.5568 1.0 O O8 2 0.1934 0.7938 0.9476 1.0 O O9 2 0.2885 0.3097 0.5478 1.0 O O10 2 0.3015 0.3001 0.9439 1.0 O O11 2 0.3984 0.0399 0.2430 1.0 ]
MP-20
mp-864657
HoI3
data_[Ho2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [11.7571] _cell_length_b [11.7571] _cell_length_c [3.9781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [HoI3] _chemical_formula_sum '[Ho2 I6]' _cell_volume [476.2125] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.7500 1.0 I I1 6 0.2199 0.4398 0.2500 1.0 ]
MP-20
mp-865730
TiZnAu2
data_[Ti4Zn4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4470] _cell_length_b [6.4470] _cell_length_c [6.4470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiZnAu2] _chemical_formula_sum '[Ti4 Zn4 Au8]' _cell_volume [267.9581] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1.0 Zn Zn1 4 0.0000 0.0000 0.0000 1.0 Au Au2 8 0.2500 0.2500 0.2500 1.0 ]
MP-20
mp-1177618
Li3MnCr3O8
data_[Li9Mn3Cr9O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9161] _cell_length_b [5.9161] _cell_length_c [14.6093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li3MnCr3O8] _chemical_formula_sum '[Li9 Mn3 Cr9 O24]' _cell_volume [442.8188] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 9 0.0000 0.5000 0.5000 1.0 Mn Mn1 3 -0.0000 -0.0000 0.0000 1.0 Cr Cr2 9 0.0000 0.5000 0.0000 1.0 O O3 18 0.0150 0.5075 0.7383 1.0 O O4 6 0.0000 0.0000 0.2591 1.0 ]
MP-20
mp-1211294
La3NbSb5
data_[La6Nb2Sb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.5741] _cell_length_b [9.5741] _cell_length_c [6.3249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [La3NbSb5] _chemical_formula_sum '[La6 Nb2 Sb10]' _cell_volume [502.0822] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0000 0.3810 0.2500 1.0 Nb Nb1 2 0.0000 0.0000 0.0000 1.0 Sb Sb2 6 0.0000 0.2558 0.7500 1.0 Sb Sb3 4 0.3333 0.6667 0.5000 1.0 ]
MP-20
mp-37045
Ce2SmS4
data_[Ce8Sm4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.5069] _cell_length_b [8.5069] _cell_length_c [8.5782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ce2SmS4] _chemical_formula_sum '[Ce8 Sm4 S16]' _cell_volume [620.7759] _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 8 0.1259 0.7500 0.6250 1.0 Sm Sm1 4 0.0000 0.0000 0.0000 1.0 S S2 16 0.0748 0.6757 0.9530 1.0 ]
MP-20
mp-753776
Li4SbS4
data_[Li16Sb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [10.3986] _cell_length_b [9.0426] _cell_length_c [8.0018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Li4SbS4] _chemical_formula_sum '[Li16 Sb4 S16]' _cell_volume [752.4141] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1512 0.2664 0.7500 1.0 Li Li1 8 0.1574 0.0000 0.0000 1.0 Sb Sb2 4 0.0000 0.3536 0.2500 1.0 S S3 8 0.0000 0.2036 0.5091 1.0 S S4 8 0.2213 0.4710 0.2500 1.0 ]
MP-20
mp-1668
YbAu2
data_[Yb2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7498] _cell_length_b [3.7498] _cell_length_c [9.0877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YbAu2] _chemical_formula_sum '[Yb2 Au4]' _cell_volume [127.7834] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.0000 0.0000 1.0 Au Au1 4 0.0000 0.0000 0.3353 1.0 ]
MP-20
mp-867270
Be2CoPt
data_[Be8Co4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.4527] _cell_length_b [5.4527] _cell_length_c [5.4527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Be2CoPt] _chemical_formula_sum '[Be8 Co4 Pt4]' _cell_volume [162.1238] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 8 0.2500 0.2500 0.2500 1.0 Co Co1 4 0.0000 0.0000 0.5000 1.0 Pt Pt2 4 0.0000 0.0000 0.0000 1.0 ]
MP-20
mp-16180
Na6S2O9
data_[Na24S8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.7830] _cell_length_b [9.7830] _cell_length_c [9.7830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na6S2O9] _chemical_formula_sum '[Na24 S8 O36]' _cell_volume [936.3145] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 24 0.0000 0.0000 0.2357 1.0 S S1 8 0.2500 0.2500 0.2500 1.0 O O2 32 0.1618 0.1618 0.3382 1.0 O O3 4 0.0000 0.0000 0.0000 1.0 ]
MP-20
mp-1094439
MgZn2
data_[Mg4Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.9541] _cell_length_b [14.8065] _cell_length_c [4.6424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MgZn2] _chemical_formula_sum '[Mg4 Zn8]' _cell_volume [203.0593] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.4384 0.7500 1.0 Zn Zn1 4 0.0000 0.1173 0.7500 1.0 Zn Zn2 4 0.0000 0.2276 0.2500 1.0 ]
MP-20
mp-30354
ScAg4
data_[Sc2Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [6.6878] _cell_length_b [6.6878] _cell_length_c [4.1187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [ScAg4] _chemical_formula_sum '[Sc2 Ag8]' _cell_volume [184.2151] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1.0 Ag Ag1 8 0.0996 0.7001 0.5000 1.0 ]
MP-20
mp-1080622
KRhF6
data_[K3Rh3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rh 2.2800 1.3500 0.7450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.5177] _cell_length_b [7.5177] _cell_length_c [7.3461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [KRhF6] _chemical_formula_sum '[K3 Rh3 F18]' _cell_volume [359.5469] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.5000 1.0 Rh Rh1 3 0.0000 0.0000 0.0000 1.0 F F2 18 0.0659 0.2291 0.1539 1.0 ]
MP-20
mp-30349
Li2AgPb
data_[Li8Ag4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7703] _cell_length_b [6.7703] _cell_length_c [6.7703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li2AgPb] _chemical_formula_sum '[Li8 Ag4 Pb4]' _cell_volume [310.3341] _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 0.5000 1.0 Li Li1 4 0.2500 0.2500 0.7500 1.0 Ag Ag2 4 0.2500 0.2500 0.2500 1.0 Pb Pb3 4 0.0000 0.0000 0.0000 1.0 ]
MP-20
mp-1221781
MnInCuTe3
data_[Mn2In2Cu2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [14.7424] _cell_length_b [4.4775] _cell_length_c [6.2718] _cell_angle_alpha [90.0000] _cell_angle_beta [115.1775] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MnInCuTe3] _chemical_formula_sum '[Mn2 In2 Cu2 Te6]' _cell_volume [374.6606] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3369 0.0000 0.3373 1.0 In In1 2 0.1646 0.5000 0.6540 1.0 Cu Cu2 2 0.4988 0.5000 0.0068 1.0 Te Te3 2 0.1612 0.0000 0.9390 1.0 Te Te4 2 0.3454 0.5000 0.5944 1.0 Te Te5 2 0.4932 0.0000 0.2185 1.0 ]
MP-20
mp-866153
TiAlRh2
data_[Ti4Al4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1283] _cell_length_b [6.1283] _cell_length_c [6.1283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiAlRh2] _chemical_formula_sum '[Ti4 Al4 Rh8]' _cell_volume [230.1568] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1.0 Al Al1 4 0.0000 0.0000 0.5000 1.0 Rh Rh2 8 0.2500 0.2500 0.2500 1.0 ]
MP-20
mp-776323
Li2V5NiO12
data_[Li4V10Ni2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.8908] _cell_length_b [8.6104] _cell_length_c [5.6012] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7825] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Li2V5NiO12] _chemical_formula_sum '[Li4 V10 Ni2 O24]' _cell_volume [484.2744] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2718 0.5000 1.0 Li Li1 2 0.0000 0.7302 0.0000 1.0 V V2 4 0.2135 0.4047 0.0089 1.0 V V3 4 0.2269 0.6083 0.5468 1.0 V V4 2 0.0000 0.9150 0.5000 1.0 Ni Ni5 2 0.0000 0.0874 0.0000 1.0 O O6 4 0.0895 0.0954 0.3973 1.0 O O7 4 0.1106 0.9100 0.8962 1.0 O O8 4 0.1191 0.7857 0.4387 1.0 O O9 4 0.1420 0.4418 0.6743 1.0 O O10 4 0.1536 0.5351 0.1719 1.0 O O11 4 0.1714 0.2168 0.0613 1.0 ]
MP-20
mp-1220006
Pr(InCu)6
data_[Pr2In12Cu12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.5942] _cell_length_b [9.2390] _cell_length_c [9.3115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr(InCu)6] _chemical_formula_sum '[Pr2 In12 Cu12]' _cell_volume [481.2616] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1.0 In In1 4 0.0000 0.0000 0.3444 1.0 In In2 4 0.0000 0.3393 0.0000 1.0 In In3 4 0.0000 0.5000 0.3122 1.0 Cu Cu4 8 0.2500 0.2500 0.2500 1.0 Cu Cu5 4 0.0000 0.2629 0.5000 1.0 ]
MP-20
mvc-15272
Ca2CoN2
data_[Ca8Co4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7950] _cell_length_b [4.9479] _cell_length_c [6.7112] _cell_angle_alpha [90.0000] _cell_angle_beta [122.0479] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2CoN2] _chemical_formula_sum '[Ca8 Co4 N8]' _cell_volume [303.8332] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0417 0.0000 0.7726 1.0 Ca Ca1 4 0.1816 0.5000 0.6004 1.0 Co Co2 4 0.1235 0.5000 0.1227 1.0 N N3 4 0.0211 0.5000 0.8030 1.0 N N4 4 0.1889 0.0000 0.6159 1.0 ]
MP-20
mp-1190311
NaH2(SO2)2
data_[Na4H8S8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [15.0866] _cell_length_b [6.4886] _cell_length_c [5.4721] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5013] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [NaH2(SO2)2] _chemical_formula_sum '[Na4 H8 S8 O16]' _cell_volume [516.1860] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2306 0.9191 0.9822 1.0 H H1 4 0.0911 0.5715 0.7588 1.0 H H2 4 0.1036 0.5807 0.0536 1.0 S S3 4 0.0241 0.0014 0.3455 1.0 S S4 4 0.1341 0.2307 0.4179 1.0 O O5 4 0.0916 0.4362 0.3858 1.0 O O6 4 0.1293 0.6296 0.9171 1.0 O O7 4 0.1791 0.1796 0.2186 1.0 O O8 4 0.1914 0.1917 0.6762 1.0 ]
MP-20
mp-1070844
ThPt2
data_[Th4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2015] _cell_length_b [4.2015] _cell_length_c [14.5240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ThPt2] _chemical_formula_sum '[Th4 Pt8]' _cell_volume [256.3849] _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 0.0000 0.0000 0.3440 1.0 Pt Pt1 4 0.0000 0.0000 0.1366 1.0 Pt Pt2 4 0.0000 0.5000 0.0000 1.0 ]
MP-20
mp-30244
Mg2H2O3
data_[Mg2H2O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.0996] _cell_length_b [3.0996] _cell_length_c [7.5370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mg2H2O3] _chemical_formula_sum '[Mg2 H2 O3]' _cell_volume [62.7114] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.3333 0.6667 0.1629 1.0 H H1 2 0.3333 0.6667 0.5688 1.0 O O2 2 0.3333 0.6667 0.6973 1.0 O O3 1 0.0000 0.0000 0.0000 1.0 ]
MP-20
mp-1189549
LiH2N
data_[Li16H32N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.8518] _cell_length_b [6.9089] _cell_length_c [10.7267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [LiH2N] _chemical_formula_sum '[Li16 H32 N16]' _cell_volume [507.7830] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 16 0.0000 0.0000 0.3825 1.0 H H1 32 0.0977 0.1670 0.0408 1.0 N N2 16 0.0000 0.2395 0.5000 1.0 ]
MP-20
mp-541150
BaMn4O8
data_[Ba2Mn8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.7802] _cell_length_b [9.7802] _cell_length_c [3.1642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [BaMn4O8] _chemical_formula_sum '[Ba2 Mn8 O16]' _cell_volume [302.6657] _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 [ Ba Ba0 2 0.0000 0.0000 0.5000 1.0 Mn Mn1 8 0.1508 0.6645 0.5000 1.0 O O2 8 0.0424 0.3297 0.5000 1.0 O O3 8 0.1510 0.8064 0.0000 1.0 ]
MP-20
mp-1220096
NdTiFe11C
data_[Nd2Ti2Fe22C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.9547] _cell_length_b [8.5695] _cell_length_c [8.5192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [NdTiFe11C] _chemical_formula_sum '[Nd2 Ti2 Fe22 C2]' _cell_volume [361.7175] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0067 1.0 Ti Ti1 2 0.0000 0.0000 0.6335 1.0 Fe Fe2 8 0.2494 0.2483 0.2508 1.0 Fe Fe3 4 0.0000 0.2786 0.4978 1.0 Fe Fe4 4 0.0000 0.3600 0.9998 1.0 Fe Fe5 2 0.0000 0.0000 0.3584 1.0 Fe Fe6 2 0.0000 0.5000 0.2769 1.0 Fe Fe7 2 0.0000 0.5000 0.7249 1.0 C C8 2 0.0000 0.5000 0.5015 1.0 ]
MP-20
mp-9676
K2NaGaAs2
data_[K8Na4Ga4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.8013] _cell_length_b [15.0677] _cell_length_c [6.6547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [K2NaGaAs2] _chemical_formula_sum '[K8 Na4 Ga4 As8]' _cell_volume [681.9763] _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 8 0.2449 0.3271 0.0000 1.0 Na Na1 4 0.0000 0.5000 0.2500 1.0 Ga Ga2 4 0.0000 0.0000 0.2500 1.0 As As3 8 0.2021 0.0948 0.0000 1.0 ]
MP-20
mp-1224007
K2NaMo(OF)3
data_[K8Na4Mo4O12F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [8.4210] _cell_length_b [8.5914] _cell_length_c [8.6959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [K2NaMo(OF)3] _chemical_formula_sum '[K8 Na4 Mo4 O12 F12]' _cell_volume [629.1425] _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 8 0.2500 0.2500 0.2407 1.0 Na Na1 4 0.0000 0.0000 0.4965 1.0 Mo Mo2 4 0.0000 0.0000 0.9792 1.0 O O3 8 0.2140 0.0000 0.0188 1.0 O O4 4 0.0000 0.0000 0.7745 1.0 F F5 8 0.0000 0.2355 0.9972 1.0 F F6 4 0.0000 0.0000 0.2363 1.0 ]
MP-20
mp-1293376
FeRe(PbO3)2
data_[Fe2Re2Pb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [5.6864] _cell_length_b [5.6864] _cell_length_c [8.0577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [FeRe(PbO3)2] _chemical_formula_sum '[Fe2 Re2 Pb4 O12]' _cell_volume [260.5417] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.5102 1.0 Re Re1 2 0.0000 0.0000 0.0045 1.0 Pb Pb2 4 0.0000 0.5000 0.2775 1.0 O O3 8 0.2341 0.2557 0.9954 1.0 O O4 2 0.0000 0.0000 0.2448 1.0 O O5 2 0.0000 0.0000 0.7584 1.0 ]
MP-20
mp-998429
NiAgF3
data_[Ni4Ag4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.0489] _cell_length_b [10.9290] _cell_length_c [7.6339] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NiAgF3] _chemical_formula_sum '[Ni4 Ag4 F12]' _cell_volume [254.3689] _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 [ Ni Ni0 4 0.0000 0.0000 0.0000 1.0 Ag Ag1 4 0.0000 0.2545 0.2500 1.0 F F2 8 0.0000 0.3797 0.5480 1.0 F F3 4 0.0000 0.0607 0.7500 1.0 ]
MP-20
mp-1185393
LiLuRh2
data_[Li4Lu4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Lu 1.2700 1.7500 1.0010 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3416] _cell_length_b [6.3416] _cell_length_c [6.3416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiLuRh2] _chemical_formula_sum '[Li4 Lu4 Rh8]' _cell_volume [255.0365] _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 1.0 Lu Lu1 4 0.0000 0.0000 0.5000 1.0 Rh Rh2 8 0.2500 0.2500 0.2500 1.0 ]
MP-20
mp-1179515
Sc3RuC4
data_[Sc12Ru4C16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8601] _cell_length_b [4.5008] _cell_length_c [6.6609] _cell_angle_alpha [90.0000] _cell_angle_beta [104.9858] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc3RuC4] _chemical_formula_sum '[Sc12 Ru4 C16]' _cell_volume [372.4225] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1889 0.0000 0.0925 1.0 Sc Sc1 4 0.1906 0.0000 0.5940 1.0 Sc Sc2 2 0.0000 0.5000 0.0000 1.0 Sc Sc3 2 0.0000 0.5000 0.5000 1.0 Ru Ru4 4 0.0003 0.0000 0.7382 1.0 C C5 8 0.1286 0.3407 0.3146 1.0 C C6 8 0.1295 0.3412 0.8144 1.0 ]
MP-20
mp-1103290
Mg(BH4)2
data_[Mg1B2H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2770] _cell_length_b [4.2770] _cell_length_c [5.3659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mg(BH4)2] _chemical_formula_sum '[Mg1 B2 H8]' _cell_volume [85.0071] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1.0 B B1 2 0.3333 0.6667 0.2044 1.0 H H2 6 0.1806 0.3613 0.2912 1.0 H H3 2 0.3333 0.6667 0.9770 1.0 ]
MP-20
mp-1017981
Hg
data_[Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [3.9310] _cell_length_b [3.9310] _cell_length_c [3.9310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Hg] _chemical_formula_sum '[Hg2]' _cell_volume [60.7456] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.0000 0.0000 0.0000 1.0 ]
MP-20
mp-1186338
NdTmIn2
data_[Nd4Tm4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6068] _cell_length_b [7.6068] _cell_length_c [7.6068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdTmIn2] _chemical_formula_sum '[Nd4 Tm4 In8]' _cell_volume [440.1533] _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 [ Nd Nd0 4 0.0000 0.0000 0.5000 1.0 Tm Tm1 4 0.0000 0.0000 0.0000 1.0 In In2 8 0.2500 0.2500 0.2500 1.0 ]
MP-20
mp-12802
AlCu3
data_[Al2Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.2399] _cell_length_b [5.1815] _cell_length_c [4.5143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [AlCu3] _chemical_formula_sum '[Al2 Cu6]' _cell_volume [99.1744] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.3334 1.0 Cu Cu1 4 0.0000 0.2510 0.8343 1.0 Cu Cu2 2 0.0000 0.5000 0.3324 1.0 ]
MP-20
mp-763609
Li4Mn5O10
data_[Li4Mn5O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1938] _cell_length_b [5.2362] _cell_length_c [7.9875] _cell_angle_alpha [71.8601] _cell_angle_beta [89.2921] _cell_angle_gamma [86.5302] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li4Mn5O10] _chemical_formula_sum '[Li4 Mn5 O10]' _cell_volume [206.0470] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.4350 0.8742 0.7970 1.0 Li Li1 1 0.5732 0.3097 0.7915 1.0 Li Li2 1 0.5748 0.0767 0.1994 1.0 Li Li3 1 0.5822 0.4747 0.4108 1.0 Mn Mn4 1 0.0003 0.0053 0.9947 1.0 Mn Mn5 1 0.0159 0.1996 0.6014 1.0 Mn Mn6 1 0.0195 0.4089 0.1989 1.0 Mn Mn7 1 0.0261 0.8019 0.4049 1.0 Mn Mn8 1 0.9901 0.5915 0.8011 1.0 O O9 1 0.1818 0.6641 0.9897 1.0 O O10 1 0.1931 0.8541 0.6098 1.0 O O11 1 0.2072 0.0838 0.1811 1.0 O O12 1 0.2171 0.4525 0.4249 1.0 O O13 1 0.2300 0.2282 0.7827 1.0 O O14 1 0.7893 0.3299 0.9849 1.0 O O15 1 0.7917 0.9782 0.7896 1.0 O O16 1 0.8021 0.5115 0.6134 1.0 O O17 1 0.8090 0.7289 0.2306 1.0 O O18 1 0.8210 0.1596 0.3935 1.0 ]
MP-20
mp-866116
HoTaRu2
data_[Ho4Ta4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ta 1.5000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5332] _cell_length_b [6.5332] _cell_length_c [6.5332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoTaRu2] _chemical_formula_sum '[Ho4 Ta4 Ru8]' _cell_volume [278.8546] _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 4 0.0000 0.0000 0.5000 1.0 Ta Ta1 4 0.0000 0.0000 0.0000 1.0 Ru Ru2 8 0.2500 0.2500 0.2500 1.0 ]
MP-20
mp-555358
Ba2UCu2S5
data_[Ba4U2Cu4S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7222] _cell_length_b [4.0737] _cell_length_c [9.3832] _cell_angle_alpha [90.0000] _cell_angle_beta [116.0937] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2UCu2S5] _chemical_formula_sum '[Ba4 U2 Cu4 S10]' _cell_volume [471.0512] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1762 0.0000 0.7006 1.0 U U1 2 0.0000 0.0000 0.0000 1.0 Cu Cu2 4 0.0536 0.5000 0.2966 1.0 S S3 4 0.1102 0.5000 0.9365 1.0 S S4 4 0.1441 0.0000 0.3055 1.0 S S5 2 0.0000 0.5000 0.5000 1.0 ]
MP-20
mp-780883
Mn3(OF2)2
data_[Mn12O8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1104] _cell_length_b [7.2096] _cell_length_c [7.1432] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0107] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mn3(OF2)2] _chemical_formula_sum '[Mn12 O8 F16]' _cell_volume [440.8601] _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 0.1506 0.5000 0.6705 1.0 Mn Mn1 4 0.1672 0.5000 0.1639 1.0 Mn Mn2 2 0.0000 0.0000 0.0000 1.0 Mn Mn3 2 0.0000 0.0000 0.5000 1.0 O O4 4 0.0707 0.5000 0.3727 1.0 O O5 4 0.2411 0.0000 0.0393 1.0 F F6 8 0.1692 0.1910 0.6731 1.0 F F7 4 0.0000 0.3074 0.0000 1.0 F F8 4 0.1212 0.0000 0.3052 1.0 ]
MP-20
mp-1222671
Li2CdIn
data_[Li8Cd4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8054] _cell_length_b [6.8054] _cell_length_c [6.8054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li2CdIn] _chemical_formula_sum '[Li8 Cd4 In4]' _cell_volume [315.1820] _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 1.0 Li Li1 4 0.2500 0.2500 0.7500 1.0 Cd Cd2 4 0.2500 0.2500 0.2500 1.0 In In3 4 0.0000 0.0000 0.5000 1.0 ]
MP-20
mp-983229
Pm2ZnRh
data_[Pm8Zn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1848] _cell_length_b [7.1848] _cell_length_c [7.1848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pm2ZnRh] _chemical_formula_sum '[Pm8 Zn4 Rh4]' _cell_volume [370.8835] _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 8 0.2500 0.2500 0.2500 1.0 Zn Zn1 4 0.0000 0.0000 0.0000 1.0 Rh Rh2 4 0.0000 0.0000 0.5000 1.0 ]
MP-20
mvc-16811
LiMn2O4
data_[Li1Mn2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.0623] _cell_length_b [2.9882] _cell_length_c [5.2737] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0512] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiMn2O4] _chemical_formula_sum '[Li1 Mn2 O4]' _cell_volume [75.8501] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1.0 Mn Mn1 1 0.0000 0.5000 0.5000 1.0 Mn Mn2 1 0.5000 0.0000 0.5000 1.0 O O3 2 0.2269 0.0000 0.6918 1.0 O O4 2 0.2343 0.5000 0.2783 1.0 ]
MP-20
mp-1103015
TmFe3
data_[Tm9Fe27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0605] _cell_length_b [5.0605] _cell_length_c [24.0386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TmFe3] _chemical_formula_sum '[Tm9 Fe27]' _cell_volume [533.1263] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0000 0.0000 0.1419 1.0 Tm Tm1 3 0.0000 0.0000 0.0000 1.0 Fe Fe2 18 0.0003 0.5001 0.0819 1.0 Fe Fe3 6 0.0000 0.0000 0.3327 1.0 Fe Fe4 3 -0.0000 -0.0000 0.5000 1.0 ]
MP-20
mp-1219188
Sm2NiGe3
data_[Sm2Ni1Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1640] _cell_length_b [4.2218] _cell_length_c [7.1468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Sm2NiGe3] _chemical_formula_sum '[Sm2 Ni1 Ge3]' _cell_volume [125.6375] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0034 1.0 Sm Sm1 1 0.0000 0.5000 0.4988 1.0 Ni Ni2 1 0.5000 0.0000 0.3235 1.0 Ge Ge3 1 0.5000 0.0000 0.6457 1.0 Ge Ge4 1 0.5000 0.5000 0.1898 1.0 Ge Ge5 1 0.5000 0.5000 0.8387 1.0 ]
MP-20
mp-159
Nd
data_[Nd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.2158] _cell_length_b [5.2158] _cell_length_c [5.2158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nd] _chemical_formula_sum '[Nd4]' _cell_volume [141.8975] _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 [ Nd Nd0 4 0.0000 0.0000 0.0000 1.0 ]
MP-20
mp-2694
LaAl2
data_[La8Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.1432] _cell_length_b [8.1432] _cell_length_c [8.1432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [LaAl2] _chemical_formula_sum '[La8 Al16]' _cell_volume [539.9871] _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 [ La La0 8 0.0000 0.0000 0.5000 1.0 Al Al1 16 0.1250 0.1250 0.1250 1.0 ]
MP-20
mp-1223095
La2Ti3(BiO6)2
data_[La8Ti12Bi8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [5.4508] _cell_length_b [33.3590] _cell_length_c [5.4433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [La2Ti3(BiO6)2] _chemical_formula_sum '[La8 Ti12 Bi8 O48]' _cell_volume [989.7688] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.0662 0.5039 1.0 Ti Ti1 8 0.0000 0.1287 0.0004 1.0 Ti Ti2 4 0.0000 0.0000 0.9948 1.0 Bi Bi3 8 0.0000 0.2116 0.5001 1.0 O O4 16 0.2497 0.3839 0.2497 1.0 O O5 8 0.0000 0.0588 0.9977 1.0 O O6 8 0.0000 0.1825 0.0001 1.0 O O7 8 0.2362 0.0000 0.7195 1.0 O O8 8 0.2500 0.2500 0.2501 1.0 ]
MP-20
mp-19086
BaCoO2
data_[Ba3Co3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [5.9143] _cell_length_b [5.9143] _cell_length_c [6.8939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [152] _chemical_formula_structural [BaCoO2] _chemical_formula_sum '[Ba3 Co3 O6]' _cell_volume [208.8358] _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 [ Ba Ba0 3 0.0000 0.6533 0.1667 1.0 Co Co1 3 0.0000 0.5988 0.6667 1.0 O O2 6 0.1280 0.4308 0.8709 1.0 ]
MP-20
mp-754556
Nb3N5
data_[Nb12N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9200] _cell_length_b [10.4152] _cell_length_c [10.4014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nb3N5] _chemical_formula_sum '[Nb12 N20]' _cell_volume [424.6582] _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 8 0.0000 0.1302 0.0592 1.0 Nb Nb1 4 0.0000 0.2045 0.7500 1.0 N N2 8 0.0000 0.0475 0.6204 1.0 N N3 8 0.0000 0.3099 0.5741 1.0 N N4 4 0.0000 0.2344 0.2500 1.0 ]
MP-20
mp-569696
La(AlGa)2
data_[La2Al4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2944] _cell_length_b [4.2944] _cell_length_c [11.1783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La(AlGa)2] _chemical_formula_sum '[La2 Al4 Ga4]' _cell_volume [206.1491] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1.0 Al Al1 4 0.0000 0.5000 0.2500 1.0 Ga Ga2 4 0.0000 0.0000 0.3857 1.0 ]
MP-20
mp-1185121
LaZn3
data_[La2Zn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.6277] _cell_length_b [6.6277] _cell_length_c [4.4636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LaZn3] _chemical_formula_sum '[La2 Zn6]' _cell_volume [169.8017] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.7500 1.0 Zn Zn1 6 0.1428 0.2856 0.2500 1.0 ]
MP-20
mp-755142
La2MgO4
data_[La8Mg4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.5714] _cell_length_b [12.4765] _cell_length_c [5.6702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [La2MgO4] _chemical_formula_sum '[La8 Mg4 O16]' _cell_volume [394.1481] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.1377 0.5130 1.0 Mg Mg1 4 0.0000 0.0000 0.0000 1.0 O O2 8 0.0000 0.1790 0.9367 1.0 O O3 8 0.2500 0.0150 0.2500 1.0 ]
MP-20
mp-25405
LiCuPO4F
data_[Li2Cu2P2O8F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2370] _cell_length_b [5.2545] _cell_length_c [7.2539] _cell_angle_alpha [105.0676] _cell_angle_beta [108.9085] _cell_angle_gamma [98.1119] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LiCuPO4F] _chemical_formula_sum '[Li2 Cu2 P2 O8 F2]' _cell_volume [176.7131] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4330 0.0766 0.8088 1.0 Cu Cu1 1 0.0000 0.0000 0.0000 1.0 Cu Cu2 1 0.5000 0.5000 0.5000 1.0 P P3 2 0.1164 0.4482 0.7589 1.0 O O4 2 0.1709 0.2869 0.9141 1.0 O O5 2 0.1873 0.6479 0.3962 1.0 O O6 2 0.2176 0.7593 0.8771 1.0 O O7 2 0.3225 0.3546 0.6538 1.0 F F8 2 0.3208 0.1213 0.2529 1.0 ]
MP-20
mp-1209526
PrBPt2
data_[Pr3B3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6_222] _cell_length_a [5.5220] _cell_length_b [5.5220] _cell_length_c [7.9940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [180] _chemical_formula_structural [PrBPt2] _chemical_formula_sum '[Pr3 B3 Pt6]' _cell_volume [211.1012] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.5000 0.1667 1.0 B B1 3 0.0000 0.5000 0.6667 1.0 Pt Pt2 6 0.1529 0.3057 0.5000 1.0 ]
MP-20
mp-1186508
Pm2InSn
data_[Pm8In4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7185] _cell_length_b [7.7185] _cell_length_c [7.7185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pm2InSn] _chemical_formula_sum '[Pm8 In4 Sn4]' _cell_volume [459.8362] _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 8 0.2500 0.2500 0.2500 1.0 In In1 4 0.0000 0.0000 0.5000 1.0 Sn Sn2 4 0.0000 0.0000 0.0000 1.0 ]
MP-20
mp-1247173
Mg2Mn3AlS8
data_[Mg6Mn9Al3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2922] _cell_length_b [7.2922] _cell_length_c [17.7534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mg2Mn3AlS8] _chemical_formula_sum '[Mg6 Mn9 Al3 S24]' _cell_volume [817.5681] _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 [ Mg Mg0 6 0.0000 0.0000 0.1249 1.0 Mn Mn1 9 0.0000 0.5000 0.0000 1.0 Al Al2 3 -0.0000 -0.0000 0.5000 1.0 S S3 18 0.0336 0.5168 0.2528 1.0 S S4 6 0.0000 0.0000 0.2615 1.0 ]
MP-20
mp-1223096
La2TiCo16
data_[La6Ti3Co48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.4774] _cell_length_b [8.4774] _cell_length_c [12.3133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [La2TiCo16] _chemical_formula_sum '[La6 Ti3 Co48]' _cell_volume [766.3590] _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 [ La La0 3 0.0000 0.0000 0.3513 1.0 La La1 3 0.0000 0.0000 0.6546 1.0 Ti Ti2 3 0.0000 0.0000 0.0930 1.0 Co Co3 18 0.0460 0.3784 0.6658 1.0 Co Co4 9 0.0046 0.5023 0.5005 1.0 Co Co5 9 0.0060 0.5030 0.8463 1.0 Co Co6 9 0.1710 0.3420 0.4879 1.0 Co Co7 3 0.0000 0.0000 0.9021 1.0 ]
MP-20
mp-571249
Tb
data_[Tb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5761] _cell_length_b [3.5761] _cell_length_c [17.3671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Tb] _chemical_formula_sum '[Tb6]' _cell_volume [192.3436] _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 [ Tb Tb0 4 0.3333 0.6667 0.4167 1.0 Tb Tb1 2 0.0000 0.0000 0.2500 1.0 ]
MP-20
mp-864734
HfInPd2
data_[Hf4In4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5977] _cell_length_b [6.5977] _cell_length_c [6.5977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfInPd2] _chemical_formula_sum '[Hf4 In4 Pd8]' _cell_volume [287.1924] _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 [ Hf Hf0 4 0.0000 0.0000 0.0000 1.0 In In1 4 0.0000 0.0000 0.5000 1.0 Pd Pd2 8 0.2500 0.2500 0.2500 1.0 ]
MP-20
mp-1187348
TbHoRh2
data_[Tb4Ho4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8603] _cell_length_b [6.8603] _cell_length_c [6.8603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbHoRh2] _chemical_formula_sum '[Tb4 Ho4 Rh8]' _cell_volume [322.8678] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1.0 Ho Ho1 4 0.0000 0.0000 0.5000 1.0 Rh Rh2 8 0.2500 0.2500 0.2500 1.0 ]
MP-20
mp-23353
Cu2HgI4
data_[Cu4Hg2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.2058] _cell_length_b [6.2058] _cell_length_c [12.5850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Cu2HgI4] _chemical_formula_sum '[Cu4 Hg2 I8]' _cell_volume [484.6783] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.5000 0.2500 1.0 Hg Hg1 2 0.0000 0.0000 0.5000 1.0 I I2 8 0.2327 0.2327 0.8659 1.0 ]
MP-20
mp-2090
FeCo
data_[Fe1Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [2.8434] _cell_length_b [2.8434] _cell_length_c [2.8434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [FeCo] _chemical_formula_sum '[Fe1 Co1]' _cell_volume [22.9898] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.0000 1.0 Co Co1 1 0.5000 0.5000 0.5000 1.0 ]
MP-20
mp-1217476
TbSi2IrRh
data_[Tb2Si4Ir2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0818] _cell_length_b [4.0818] _cell_length_c [9.9955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TbSi2IrRh] _chemical_formula_sum '[Tb2 Si4 Ir2 Rh2]' _cell_volume [166.5380] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1.0 Si Si1 4 0.0000 0.0000 0.3784 1.0 Ir Ir2 2 0.0000 0.5000 0.7500 1.0 Rh Rh3 2 0.0000 0.5000 0.2500 1.0 ]
MP-20
mp-1232213
YSe2
data_[Y4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0928] _cell_length_b [5.7052] _cell_length_c [13.4201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [YSe2] _chemical_formula_sum '[Y4 Se8]' _cell_volume [313.3623] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.1503 1.0 Se Se1 4 0.0000 0.2881 0.5000 1.0 Se Se2 4 0.0000 0.5000 0.2070 1.0 ]
MP-20
mp-1186713
Pr3Dy
data_[Pr6Dy2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.3724] _cell_length_b [7.3724] _cell_length_c [6.0321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Pr3Dy] _chemical_formula_sum '[Pr6 Dy2]' _cell_volume [283.9322] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.1675 0.3350 0.2500 1.0 Dy Dy1 2 0.3333 0.6667 0.7500 1.0 ]
MP-20
mp-1226069
Co3SiMo2
data_[Co6Si2Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7688] _cell_length_b [4.7688] _cell_length_c [7.4005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Co3SiMo2] _chemical_formula_sum '[Co6 Si2 Mo4]' _cell_volume [145.7494] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.1713 0.3426 0.7500 1.0 Si Si1 2 0.0000 0.0000 0.0000 1.0 Mo Mo2 4 0.3333 0.6667 0.4327 1.0 ]
MP-20
mp-1208115
V2NO5
data_[V8N4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6616] _cell_length_b [3.6649] _cell_length_c [11.6552] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9885] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [V2NO5] _chemical_formula_sum '[V8 N4 O20]' _cell_volume [497.8289] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0700 0.0000 0.6580 1.0 V V1 4 0.2209 0.0000 0.3390 1.0 N N2 4 0.0447 0.5000 0.0185 1.0 O O3 4 0.0611 0.0000 0.7944 1.0 O O4 4 0.0778 0.0000 0.3989 1.0 O O5 4 0.1076 0.5000 0.6280 1.0 O O6 4 0.2027 0.0000 0.2027 1.0 O O7 4 0.2414 0.0000 0.6255 1.0 ]
MP-20
mp-23206
BiPd
data_[Bi8Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.7343] _cell_length_b [10.8522] _cell_length_c [5.7502] _cell_angle_alpha [90.0000] _cell_angle_beta [101.1018] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [BiPd] _chemical_formula_sum '[Bi8 Pd8]' _cell_volume [351.1363] _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 [ Bi Bi0 2 0.1131 0.2872 0.1514 1.0 Bi Bi1 2 0.1167 0.5090 0.6564 1.0 Bi Bi2 2 0.3507 0.0049 0.8947 1.0 Bi Bi3 2 0.3595 0.7925 0.3968 1.0 Pd Pd4 2 0.1573 0.2353 0.6678 1.0 Pd Pd5 2 0.1705 0.5593 0.1760 1.0 Pd Pd6 2 0.4023 0.0665 0.4086 1.0 Pd Pd7 2 0.4063 0.7303 0.9122 1.0 ]
MP-20
mp-1187320
Tb5Mg
data_[Tb10Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.6408] _cell_length_b [3.5932] _cell_length_c [18.2865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Tb5Mg] _chemical_formula_sum '[Tb10 Mg2]' _cell_volume [370.6413] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3289 1.0 Tb Tb1 2 0.0000 0.0000 0.6677 1.0 Tb Tb2 2 0.0000 0.0000 0.9985 1.0 Tb Tb3 2 0.5000 0.0000 0.1150 1.0 Tb Tb4 2 0.5000 0.0000 0.4454 1.0 Mg Mg5 2 0.5000 0.0000 0.7778 1.0 ]
MP-20
mp-866009
DyZrRu2
data_[Dy4Zr4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6738] _cell_length_b [6.6738] _cell_length_c [6.6738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyZrRu2] _chemical_formula_sum '[Dy4 Zr4 Ru8]' _cell_volume [297.2420] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.5000 1.0 Zr Zr1 4 0.0000 0.0000 0.0000 1.0 Ru Ru2 8 0.2500 0.2500 0.2500 1.0 ]
MP-20
mp-1219358
ScAlFe
data_[Sc8Al8Fe8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [8.3693] _cell_length_b [5.2078] _cell_length_c [8.8235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ScAlFe] _chemical_formula_sum '[Sc8 Al8 Fe8]' _cell_volume [384.5749] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1982 0.0000 0.6670 1.0 Sc Sc1 4 0.3257 0.0000 0.3299 1.0 Al Al2 4 0.0000 0.2462 0.4115 1.0 Al Al3 4 0.2643 0.0000 0.0074 1.0 Fe Fe4 4 0.5000 0.2308 0.5877 1.0 Fe Fe5 2 0.0000 0.0000 0.1666 1.0 Fe Fe6 2 0.5000 0.0000 0.8263 1.0 ]
MP-20
mp-753230
LiFe(CO3)2
data_[Li4Fe4C8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.5906] _cell_length_b [10.9881] _cell_length_c [8.3035] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3327] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [LiFe(CO3)2] _chemical_formula_sum '[Li4 Fe4 C8 O24]' _cell_volume [489.4990] _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 0.3682 0.0863 0.1560 1.0 Fe Fe1 4 0.4627 0.3667 0.0000 1.0 C C2 4 0.2185 0.8338 0.2897 1.0 C C3 4 0.4265 0.5765 0.2052 1.0 O O4 4 0.1396 0.1032 0.3139 1.0 O O5 4 0.2309 0.4109 0.7583 1.0 O O6 4 0.3207 0.8735 0.1771 1.0 O O7 4 0.3477 0.1925 0.9425 1.0 O O8 4 0.4177 0.4592 0.5564 1.0 O O9 4 0.4781 0.3199 0.2406 1.0 ]
MP-20
mp-862560
Cu3Mo2(HO5)2
data_[Cu3Mo2H2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4027] _cell_length_b [5.6863] _cell_length_c [7.6105] _cell_angle_alpha [103.4262] _cell_angle_beta [106.5020] _cell_angle_gamma [97.3294] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cu3Mo2(HO5)2] _chemical_formula_sum '[Cu3 Mo2 H2 O10]' _cell_volume [213.3050] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2288 0.0862 0.1929 1.0 Cu Cu1 1 0.0000 0.5000 0.0000 1.0 Mo Mo2 2 0.3145 0.2792 0.6919 1.0 H H3 2 0.2292 0.8267 0.8677 1.0 O O4 2 0.0211 0.2966 0.7631 1.0 O O5 2 0.1072 0.8207 0.9420 1.0 O O6 2 0.2308 0.2658 0.4446 1.0 O O7 2 0.4279 0.0019 0.7311 1.0 O O8 2 0.4368 0.4541 0.1675 1.0 ]
MP-20
mp-1113480
Cs2AgMoCl6
data_[Cs8Ag4Mo4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.5280] _cell_length_b [10.5280] _cell_length_c [10.5280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2AgMoCl6] _chemical_formula_sum '[Cs8 Ag4 Mo4 Cl24]' _cell_volume [1166.9120] _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 8 0.2500 0.2500 0.2500 1.0 Ag Ag1 4 0.0000 0.0000 0.5000 1.0 Mo Mo2 4 0.0000 0.0000 0.0000 1.0 Cl Cl3 24 0.0000 0.0000 0.2356 1.0 ]