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MPTS-52
mp-18750
Mn(FeO2)2
data_[Mn8Fe16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.6252] _cell_length_b [8.6252] _cell_length_c [8.6252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Mn(FeO2)2] _chemical_formula_sum '[Mn8 Fe16 O32]' _cell_volume [641.6699] _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 [ Mn Mn0 8 0.0000 0.0000 0.5000 1.0 Fe Fe1 16 0.1250 0.1250 0.1250 1.0 O O2 32 0.1131 0.1131 0.8869 1.0 ]
MPTS-52
mp-22849
BiI3
data_[Bi6I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.8350] _cell_length_b [7.8350] _cell_length_c [23.0858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [BiI3] _chemical_formula_sum '[Bi6 I18]' _cell_volume [1227.2979] _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 [ Bi Bi0 6 0.0000 0.0000 0.3332 1.0 I I1 18 0.0026 0.3566 0.9210 1.0 ]
MPTS-52
mp-1818
SiF4
data_[Si2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [5.5930] _cell_length_b [5.5930] _cell_length_c [5.5930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [SiF4] _chemical_formula_sum '[Si2 F8]' _cell_volume [174.9547] _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 [ Si Si0 2 0.0000 0.0000 0.0000 1.0 F F1 8 0.1633 0.1633 0.8367 1.0 ]
MPTS-52
mp-25470
AlCl3
data_[Al1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6647] _cell_length_b [3.6647] _cell_length_c [7.0730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [AlCl3] _chemical_formula_sum '[Al1 Cl3]' _cell_volume [82.2624] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.5000 1.0 Cl Cl1 2 0.3333 0.6667 0.3231 1.0 Cl Cl2 1 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-2839
CeC2
data_[Ce2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7702] _cell_length_b [3.7702] _cell_length_c [6.3121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CeC2] _chemical_formula_sum '[Ce2 C4]' _cell_volume [89.7231] _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 C C1 4 0.0000 0.0000 0.3960 1.0 ]
MPTS-52
mp-11875
CO
data_[C4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [5.9638] _cell_length_b [5.9638] _cell_length_c [5.9638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [CO] _chemical_formula_sum '[C4 O4]' _cell_volume [212.1148] _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 [ C C0 4 0.0408 0.4592 0.5408 1.0 O O1 4 0.0698 0.0698 0.0698 1.0 ]
MPTS-52
mp-570108
ThC2
data_[Th2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4_2/mmc] _cell_length_a [4.2961] _cell_length_b [4.2961] _cell_length_c [5.2240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [131] _chemical_formula_structural [ThC2] _chemical_formula_sum '[Th2 C4]' _cell_volume [96.4158] _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 [ Th Th0 2 0.0000 0.5000 0.0000 1.0 C C1 4 0.0000 0.3460 0.5000 1.0 ]
MPTS-52
mp-20117
TiFe2O5
data_[Ti4Fe8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7952] _cell_length_b [9.9605] _cell_length_c [10.0279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TiFe2O5] _chemical_formula_sum '[Ti4 Fe8 O20]' _cell_volume [379.0759] _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 0.1813 0.7500 1.0 Fe Fe1 8 0.0000 0.1407 0.0604 1.0 O O2 8 0.0000 0.0470 0.6198 1.0 O O3 8 0.0000 0.3060 0.5786 1.0 O O4 4 0.0000 0.2541 0.2500 1.0 ]
MPTS-52
mp-569890
CrCl3
data_[Cr6Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P3_212] _cell_length_a [6.0702] _cell_length_b [6.0702] _cell_length_c [19.6824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [153] _chemical_formula_structural [CrCl3] _chemical_formula_sum '[Cr6 Cl18]' _cell_volume [628.0848] _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 3 0.2222 0.1111 0.0000 1.0 Cr Cr1 3 0.2223 0.4446 0.3333 1.0 Cl Cl2 6 0.1948 0.4443 0.7347 1.0 Cl Cl3 6 0.1949 0.0836 0.5987 1.0 Cl Cl4 6 0.5280 0.0836 0.9320 1.0 ]
MPTS-52
mp-23145
Na4Al3Si3ClO12
data_[Na8Al6Si6Cl2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [8.9707] _cell_length_b [8.9707] _cell_length_c [8.9707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [218] _chemical_formula_structural [Na4Al3Si3ClO12] _chemical_formula_sum '[Na8 Al6 Si6 Cl2 O24]' _cell_volume [721.8941] _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 8 0.1776 0.1776 0.1776 1.0 Al Al1 6 0.0000 0.5000 0.2500 1.0 Si Si2 6 0.0000 0.2500 0.5000 1.0 Cl Cl3 2 0.0000 0.0000 0.0000 1.0 O O4 24 0.0625 0.3507 0.6392 1.0 ]
MPTS-52
mp-550893
HfO2
data_[Hf4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.0756] _cell_length_b [5.0756] _cell_length_c [5.0756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfO2] _chemical_formula_sum '[Hf4 O8]' _cell_volume [130.7537] _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 O O1 8 0.2500 0.2500 0.2500 1.0 ]
MPTS-52
mp-1735
BaC2
data_[Ba2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4070] _cell_length_b [4.4070] _cell_length_c [7.2690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [BaC2] _chemical_formula_sum '[Ba2 C4]' _cell_volume [141.1784] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1.0 C C1 4 0.0000 0.0000 0.4130 1.0 ]
MPTS-52
mp-581833
RbN3
data_[Rb1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9069] _cell_length_b [3.9069] _cell_length_c [5.6120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbN3] _chemical_formula_sum '[Rb1 N3]' _cell_volume [85.6592] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1.0 N N1 2 0.0000 0.0000 0.2116 1.0 N N2 1 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-1104318
NiSn(ClO)6
data_[Ni3Sn3Cl18O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.5270] _cell_length_b [10.5270] _cell_length_c [8.9113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [NiSn(ClO)6] _chemical_formula_sum '[Ni3 Sn3 Cl18 O18]' _cell_volume [855.2314] _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 0.5000 1.0 Sn Sn1 3 0.0000 0.0000 0.0000 1.0 Cl Cl2 18 0.0365 0.2074 0.1605 1.0 O O3 18 0.0141 0.1565 0.6286 1.0 ]
MPTS-52
mp-22881
CdCl2
data_[Cd3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9259] _cell_length_b [3.9259] _cell_length_c [18.9468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CdCl2] _chemical_formula_sum '[Cd3 Cl6]' _cell_volume [252.8943] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 3 0.0000 0.0000 0.0000 1.0 Cl Cl1 6 0.0000 0.0000 0.2577 1.0 ]
MPTS-52
mp-2367
LaC2
data_[La2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9382] _cell_length_b [3.9382] _cell_length_c [6.5892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LaC2] _chemical_formula_sum '[La2 C4]' _cell_volume [102.1931] _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 C C1 4 0.0000 0.0000 0.4013 1.0 ]
MPTS-52
mp-6661
BaTi(SiO3)3
data_[Ba2Ti2Si6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6c2] _cell_length_a [6.7242] _cell_length_b [6.7242] _cell_length_c [9.9000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [188] _chemical_formula_structural [BaTi(SiO3)3] _chemical_formula_sum '[Ba2 Ti2 Si6 O18]' _cell_volume [387.6528] _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 0.6667 0.3333 0.5000 1.0 Ti Ti1 2 0.3333 0.6667 0.5000 1.0 Si Si2 6 0.0709 0.2887 0.2500 1.0 O O3 12 0.0882 0.4298 0.1131 1.0 O O4 6 0.2544 0.0617 0.7500 1.0 ]
MPTS-52
mp-6473
Ca5P3O12F
data_[Ca10P6O24F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [P6_3/m] _cell_length_a [9.5009] _cell_length_b [9.5009] _cell_length_c [6.9198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Ca5P3O12F] _chemical_formula_sum '[Ca10 P6 O24 F2]' _cell_volume [540.9480] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0014 0.2460 0.2500 1.0 Ca Ca1 4 0.3333 0.6667 0.4989 1.0 P P2 6 0.0290 0.3983 0.7500 1.0 O O3 12 0.0838 0.3408 0.5696 1.0 O O4 6 0.1225 0.5881 0.7500 1.0 O O5 6 0.1573 0.6712 0.2500 1.0 F F6 2 0.0000 0.0000 0.2500 1.0 ]
MPTS-52
mp-672644
KNO3
data_[K4N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4051] _cell_length_b [5.6022] _cell_length_c [9.2682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [KNO3] _chemical_formula_sum '[K4 N4 O12]' _cell_volume [332.5687] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1360 0.2500 0.6100 1.0 N N1 4 0.1146 0.2500 0.1341 1.0 O O2 8 0.0360 0.0537 0.1742 1.0 O O3 4 0.2259 0.7500 0.5517 1.0 ]
MPTS-52
mp-1190109
KNO3
data_[K4N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.5124] _cell_length_b [5.1635] _cell_length_c [7.1667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [KNO3] _chemical_formula_sum '[K4 N4 O12]' _cell_volume [352.0108] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2467 0.7500 0.0829 1.0 N N1 4 0.0218 0.2500 0.2063 1.0 O O2 8 0.0431 0.5368 0.7893 1.0 O O3 4 0.1558 0.2500 0.1966 1.0 ]
MPTS-52
mp-6340
LiAl(SiO3)2
data_[Li4Al4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.6210] _cell_length_b [8.4727] _cell_length_c [5.2750] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6186] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiAl(SiO3)2] _chemical_formula_sum '[Li4 Al4 Si8 O24]' _cell_volume [402.4542] _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 0.2705 0.7500 1.0 Al Al1 4 0.0000 0.0945 0.2500 1.0 Si Si2 8 0.2067 0.4066 0.2420 1.0 O O3 8 0.1091 0.0830 0.6410 1.0 O O4 8 0.1341 0.2338 0.2001 1.0 O O5 8 0.1450 0.4824 0.9352 1.0 ]
MPTS-52
mp-23292
HgBr2
data_[Hg4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.0254] _cell_length_b [6.9999] _cell_length_c [13.0879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [HgBr2] _chemical_formula_sum '[Hg4 Br8]' _cell_volume [460.4036] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.0000 0.3336 0.4999 1.0 Br Br1 4 0.0000 0.0676 0.6258 1.0 Br Br2 4 0.0000 0.4001 0.8743 1.0 ]
MPTS-52
mp-20589
MoO3
data_[Mo4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.4254] _cell_length_b [3.7610] _cell_length_c [3.9693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MoO3] _chemical_formula_sum '[Mo4 O12]' _cell_volume [215.3525] _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 [ Mo Mo0 4 0.1025 0.2500 0.5759 1.0 O O1 4 0.0650 0.7500 0.5040 1.0 O O2 4 0.0884 0.2500 0.0217 1.0 O O3 4 0.2198 0.2500 0.5370 1.0 ]
MPTS-52
mp-738
Sb2Au
data_[Sb8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.7910] _cell_length_b [6.7910] _cell_length_c [6.7910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [Sb2Au] _chemical_formula_sum '[Sb8 Au4]' _cell_volume [313.1817] _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 [ Sb Sb0 8 0.1238 0.6238 0.8762 1.0 Au Au1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-1103295
AlF3
data_[Al3F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [5.1195] _cell_length_b [5.1195] _cell_length_c [6.3495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [AlF3] _chemical_formula_sum '[Al3 F9]' _cell_volume [144.1179] _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 [ Al Al0 2 0.3333 0.6667 0.6665 1.0 Al Al1 1 0.0000 0.0000 0.0000 1.0 F F2 6 0.1587 0.8252 0.8333 1.0 F F3 3 0.0000 0.4765 0.5000 1.0 ]
MPTS-52
mp-20555
NaPb3
data_[Na1Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9466] _cell_length_b [4.9466] _cell_length_c [4.9466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaPb3] _chemical_formula_sum '[Na1 Pb3]' _cell_volume [121.0365] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1.0 Pb Pb1 3 0.0000 0.5000 0.5000 1.0 ]
MPTS-52
mp-646116
Na3MgC2BrO6
data_[Na48Mg16C32Br16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [14.4113] _cell_length_b [14.4113] _cell_length_c [14.4113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Na3MgC2BrO6] _chemical_formula_sum '[Na48 Mg16 C32 Br16 O96]' _cell_volume [2993.0489] _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 [ Na Na0 48 0.0000 0.0000 0.2401 1.0 Mg Mg1 16 0.1250 0.1250 0.6250 1.0 C C2 32 0.0911 0.0911 0.4089 1.0 Br Br3 16 0.1250 0.1250 0.1250 1.0 O O4 96 0.0182 0.1285 0.3715 1.0 ]
MPTS-52
mp-635441
SiI4
data_[Si8I32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [13.0213] _cell_length_b [13.0213] _cell_length_c [13.0213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [SiI4] _chemical_formula_sum '[Si8 I32]' _cell_volume [2207.7959] _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 [ Si Si0 8 0.1278 0.1278 0.1278 1.0 I I1 24 0.0155 0.2375 0.0233 1.0 I I2 8 0.2365 0.2365 0.2365 1.0 ]
MPTS-52
mp-557865
NO2
data_[N12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [8.6565] _cell_length_b [8.6565] _cell_length_c [8.6565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [NO2] _chemical_formula_sum '[N12 O24]' _cell_volume [648.6838] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ N N0 12 0.0000 0.3941 0.5000 1.0 O O1 24 0.0000 0.3716 0.1596 1.0 ]
MPTS-52
mp-14112
PdF3
data_[Pd3F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [5.4091] _cell_length_b [5.4091] _cell_length_c [7.2709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [PdF3] _chemical_formula_sum '[Pd3 F9]' _cell_volume [184.2367] _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 [ Pd Pd0 2 0.3333 0.6667 0.6593 1.0 Pd Pd1 1 0.0000 0.0000 0.0000 1.0 F F2 6 0.0845 0.7478 0.8203 1.0 F F3 3 0.0000 0.3863 0.5000 1.0 ]
MPTS-52
mp-3404
RbSO3
data_[Rb6S6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [10.3325] _cell_length_b [10.3325] _cell_length_c [6.6850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [RbSO3] _chemical_formula_sum '[Rb6 S6 O18]' _cell_volume [618.0715] _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 [ Rb Rb0 3 0.0000 0.2950 0.5000 1.0 Rb Rb1 3 0.0000 0.6192 0.0000 1.0 S S2 2 0.0000 0.0000 0.1669 1.0 S S3 2 0.3333 0.6667 0.2653 1.0 S S4 2 0.3333 0.6667 0.5965 1.0 O O5 6 0.0354 0.8836 0.7759 1.0 O O6 6 0.1782 0.6206 0.6496 1.0 O O7 6 0.2104 0.5178 0.2073 1.0 ]
MPTS-52
mp-1181398
FeF3
data_[Fe3F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [5.2332] _cell_length_b [5.2332] _cell_length_c [6.9845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [FeF3] _chemical_formula_sum '[Fe3 F9]' _cell_volume [165.6551] _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 [ Fe Fe0 2 0.3333 0.6667 0.6601 1.0 Fe Fe1 1 0.0000 0.0000 0.0000 1.0 F F2 6 0.0857 0.7553 0.8261 1.0 F F3 3 0.0000 0.3904 0.5000 1.0 ]
MPTS-52
mp-24721
RbH
data_[Rb4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0370] _cell_length_b [6.0370] _cell_length_c [6.0370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbH] _chemical_formula_sum '[Rb4 H4]' _cell_volume [220.0207] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1.0 H H1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-23870
NaH
data_[Na4H4] 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 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.8271] _cell_length_b [4.8271] _cell_length_c [4.8271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaH] _chemical_formula_sum '[Na4 H4]' _cell_volume [112.4743] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1.0 H H1 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-722193
NClO2
data_[N2Cl2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4bm] _cell_length_a [6.5465] _cell_length_b [6.5465] _cell_length_c [3.9855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [100] _chemical_formula_structural [NClO2] _chemical_formula_sum '[N2 Cl2 O4]' _cell_volume [170.8068] _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 [ N N0 2 0.0000 0.0000 0.9944 1.0 Cl Cl1 2 0.0000 0.5000 0.2869 1.0 O O2 4 0.1368 0.6368 0.4844 1.0 ]
MPTS-52
mp-568598
Cu2HgI4
data_[Cu2Hg1I4] 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 [P-42m] _cell_length_a [6.1523] _cell_length_b [6.1523] _cell_length_c [6.4398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [111] _chemical_formula_structural [Cu2HgI4] _chemical_formula_sum '[Cu2 Hg1 I4]' _cell_volume [243.7514] _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 0.0000 0.5000 0.5000 1.0 Hg Hg1 1 0.0000 0.0000 0.0000 1.0 I I2 4 0.2638 0.2638 0.2712 1.0 ]
MPTS-52
mp-1775
SnAu
data_[Sn2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.4189] _cell_length_b [4.4189] _cell_length_c [5.6644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [SnAu] _chemical_formula_sum '[Sn2 Au2]' _cell_volume [95.7880] _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 [ Sn Sn0 2 0.3333 0.6667 0.2500 1.0 Au Au1 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-566231
Na3MgC2ClO6
data_[Na48Mg16C32Cl16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [14.3084] _cell_length_b [14.3084] _cell_length_c [14.3084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Na3MgC2ClO6] _chemical_formula_sum '[Na48 Mg16 C32 Cl16 O96]' _cell_volume [2929.3853] _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 [ Na Na0 48 0.0000 0.0000 0.2346 1.0 Mg Mg1 16 0.1250 0.1250 0.6250 1.0 C C2 32 0.0926 0.0926 0.4074 1.0 Cl Cl3 16 0.1250 0.1250 0.1250 1.0 O O4 96 0.0194 0.1302 0.3698 1.0 ]
MPTS-52
mp-24084
KH
data_[K4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6963] _cell_length_b [5.6963] _cell_length_c [5.6963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KH] _chemical_formula_sum '[K4 H4]' _cell_volume [184.8367] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1.0 H H1 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-21282
Na2SO3
data_[Na4S2O6] 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 [P-3] _cell_length_a [5.5228] _cell_length_b [5.5228] _cell_length_c [6.1993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Na2SO3] _chemical_formula_sum '[Na4 S2 O6]' _cell_volume [163.7531] _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 0.3333 0.6667 0.6659 1.0 Na Na1 1 0.0000 0.0000 0.0000 1.0 Na Na2 1 0.0000 0.0000 0.5000 1.0 S S3 2 0.3333 0.6667 0.1649 1.0 O O4 6 0.1208 0.3823 0.2652 1.0 ]
MPTS-52
mp-1105736
BeSO8
data_[Be4S4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [9.1904] _cell_length_b [9.1904] _cell_length_c [6.6070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [BeSO8] _chemical_formula_sum '[Be4 S4 O32]' _cell_volume [558.0429] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.5000 0.0000 1.0 S S1 4 0.0000 0.0000 0.0000 1.0 O O2 16 0.0872 0.4128 0.1953 1.0 O O3 16 0.1066 0.1279 0.5000 1.0 ]
MPTS-52
mp-1057286
CsH
data_[Cs4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4454] _cell_length_b [6.4454] _cell_length_c [6.4454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsH] _chemical_formula_sum '[Cs4 H4]' _cell_volume [267.7577] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1.0 H H1 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-2964
NaNO2
data_[Na2N2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6324] _cell_length_b [5.4845] _cell_length_c [5.6107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [NaNO2] _chemical_formula_sum '[Na2 N2 O4]' _cell_volume [111.7756] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.5857 1.0 N N1 2 0.0000 0.0000 0.1238 1.0 O O2 4 0.0000 0.1951 0.0008 1.0 ]
MPTS-52
mp-21208
RhF3
data_[Rh3F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [5.0144] _cell_length_b [5.0144] _cell_length_c [7.3199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [RhF3] _chemical_formula_sum '[Rh3 F9]' _cell_volume [159.3938] _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 [ Rh Rh0 2 0.3333 0.6667 0.6606 1.0 Rh Rh1 1 0.0000 0.0000 0.0000 1.0 F F2 6 0.0358 0.7019 0.8218 1.0 F F3 3 0.0000 0.3469 0.5000 1.0 ]
MPTS-52
mp-19232
K2CrO4
data_[K8Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7711] _cell_length_b [6.0480] _cell_length_c [10.5932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2CrO4] _chemical_formula_sum '[K8 Cr4 O16]' _cell_volume [497.8755] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0044 0.7500 0.2003 1.0 K K1 4 0.1669 0.2500 0.4219 1.0 Cr Cr2 4 0.2258 0.2500 0.0804 1.0 O O3 8 0.2058 0.5246 0.6561 1.0 O O4 4 0.0125 0.2500 0.0736 1.0 O O5 4 0.1914 0.7500 0.4345 1.0 ]
MPTS-52
mp-608071
NO2
data_[N12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I2_13] _cell_length_a [9.0825] _cell_length_b [9.0825] _cell_length_c [9.0825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [199] _chemical_formula_structural [NO2] _chemical_formula_sum '[N12 O24]' _cell_volume [749.2353] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ N N0 12 0.0000 0.2500 0.8899 1.0 O O1 24 0.0136 0.1281 0.8375 1.0 ]
MPTS-52
mp-689468
KMnO4
data_[K4Mn4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0321] _cell_length_b [6.1682] _cell_length_c [7.4801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [KMnO4] _chemical_formula_sum '[K4 Mn4 O16]' _cell_volume [416.7253] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1843 0.7500 0.6674 1.0 Mn Mn1 4 0.0856 0.7500 0.1787 1.0 O O2 8 0.0630 0.5361 0.3019 1.0 O O3 4 0.0294 0.2500 0.9870 1.0 O O4 4 0.2475 0.2500 0.6008 1.0 ]
MPTS-52
mp-6419
CaSi2(BO4)2
data_[Ca4Si8B8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.1517] _cell_length_b [7.8084] _cell_length_c [8.8615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CaSi2(BO4)2] _chemical_formula_sum '[Ca4 Si8 B8 O32]' _cell_volume [564.0572] _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 0.1120 0.2500 0.4239 1.0 Si Si1 8 0.0548 0.0552 0.8080 1.0 B B2 8 0.2399 0.0795 0.0817 1.0 O O3 8 0.0998 0.0778 0.1868 1.0 O O4 8 0.1280 0.0412 0.6357 1.0 O O5 8 0.1931 0.0027 0.9335 1.0 O O6 4 0.0113 0.7500 0.1650 1.0 O O7 4 0.1860 0.7500 0.5726 1.0 ]
MPTS-52
mp-860537
CoF3
data_[Co3F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [5.1156] _cell_length_b [5.1156] _cell_length_c [6.7889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [CoF3] _chemical_formula_sum '[Co3 F9]' _cell_volume [153.8581] _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 [ Co Co0 2 0.3333 0.6667 0.6619 1.0 Co Co1 1 0.0000 0.0000 0.0000 1.0 F F2 6 0.0634 0.7356 0.8228 1.0 F F3 3 0.0000 0.3853 0.5000 1.0 ]
MPTS-52
mp-1368
Zn8Cu5
data_[Zn32Cu20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [8.8535] _cell_length_b [8.8535] _cell_length_c [8.8535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Zn8Cu5] _chemical_formula_sum '[Zn32 Cu20]' _cell_volume [693.9707] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 24 0.0365 0.3130 0.6870 1.0 Zn Zn1 8 0.1092 0.1092 0.8908 1.0 Cu Cu2 12 0.0000 0.0000 0.3564 1.0 Cu Cu3 8 0.1721 0.1721 0.1721 1.0 ]
MPTS-52
mp-570256
Ag2HgI4
data_[Ag2Hg1I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-42m] _cell_length_a [6.5664] _cell_length_b [6.5664] _cell_length_c [6.5001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [111] _chemical_formula_structural [Ag2HgI4] _chemical_formula_sum '[Ag2 Hg1 I4]' _cell_volume [280.2667] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.0000 0.5000 0.5000 1.0 Hg Hg1 1 0.0000 0.0000 0.0000 1.0 I I2 4 0.2606 0.2606 0.2404 1.0 ]
MPTS-52
mp-541581
KSO3
data_[K6S6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [9.9218] _cell_length_b [9.9218] _cell_length_c [6.4445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [KSO3] _chemical_formula_sum '[K6 S6 O18]' _cell_volume [549.4219] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.2955 0.5000 1.0 K K1 3 0.0000 0.6202 0.0000 1.0 S S2 2 0.0000 0.0000 0.1738 1.0 S S3 2 0.3333 0.6667 0.3962 1.0 S S4 2 0.3333 0.6667 0.7404 1.0 O O5 6 0.0333 0.8763 0.2326 1.0 O O6 6 0.1720 0.6202 0.3432 1.0 O O7 6 0.2048 0.5118 0.8000 1.0 ]
MPTS-52
mp-21369
W3O
data_[W6O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [4.9801] _cell_length_b [4.9801] _cell_length_c [4.9801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [W3O] _chemical_formula_sum '[W6 O2]' _cell_volume [123.5165] _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 [ W W0 6 0.0000 0.5000 0.2500 1.0 O O1 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-1912
ZnAg
data_[Zn1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.1912] _cell_length_b [3.1912] _cell_length_c [3.1912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnAg] _chemical_formula_sum '[Zn1 Ag1]' _cell_volume [32.4987] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1.0 Ag Ag1 1 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-23331
Si3(BiO3)4
data_[Si12Bi16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [10.4288] _cell_length_b [10.4288] _cell_length_c [10.4288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Si3(BiO3)4] _chemical_formula_sum '[Si12 Bi16 O48]' _cell_volume [1134.2206] _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 [ Si Si0 12 0.0000 0.2500 0.3750 1.0 Bi Bi1 16 0.0841 0.0841 0.0841 1.0 O O2 48 0.0394 0.1190 0.6909 1.0 ]
MPTS-52
mp-1059289
Cr
data_[Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.2747] _cell_length_b [4.8982] _cell_length_c [4.2368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Cr] _chemical_formula_sum '[Cr4]' _cell_volume [47.2064] _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 0.0000 0.1393 0.2500 1.0 ]
MPTS-52
mp-3762
VCu3S4
data_[V1Cu3S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.4087] _cell_length_b [5.4087] _cell_length_c [5.4087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [VCu3S4] _chemical_formula_sum '[V1 Cu3 S4]' _cell_volume [158.2243] _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 [ V V0 1 0.0000 0.0000 0.0000 1.0 Cu Cu1 3 0.0000 0.0000 0.5000 1.0 S S2 4 0.2363 0.2363 0.2363 1.0 ]
MPTS-52
mp-288
PtS
data_[Pt2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4_2/mmc] _cell_length_a [3.5341] _cell_length_b [3.5341] _cell_length_c [6.1225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [131] _chemical_formula_structural [PtS] _chemical_formula_sum '[Pt2 S2]' _cell_volume [76.4700] _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 [ Pt Pt0 2 0.0000 0.5000 0.0000 1.0 S S1 2 0.0000 0.0000 0.2500 1.0 ]
MPTS-52
mp-628782
V3Pb5ClO12
data_[V6Pb10Cl2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [10.6196] _cell_length_b [10.6196] _cell_length_c [7.3258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [V3Pb5ClO12] _chemical_formula_sum '[V6 Pb10 Cl2 O24]' _cell_volume [715.4910] _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 [ V V0 6 0.0293 0.4138 0.7500 1.0 Pb Pb1 6 0.0233 0.7619 0.7500 1.0 Pb Pb2 4 0.3333 0.6667 0.4906 1.0 Cl Cl3 2 0.0000 0.0000 0.0000 1.0 O O4 12 0.0911 0.3608 0.5612 1.0 O O5 6 0.1241 0.6066 0.7500 1.0 O O6 6 0.1587 0.6562 0.2500 1.0 ]
MPTS-52
mp-1102919
HgCl2
data_[Hg4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.6512] _cell_length_b [8.3043] _cell_length_c [6.0887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HgCl2] _chemical_formula_sum '[Hg4 Cl8]' _cell_volume [841.9219] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.1244 0.7500 0.3981 1.0 Cl Cl1 4 0.0009 0.7500 0.5607 1.0 Cl Cl2 4 0.2487 0.7500 0.2402 1.0 ]
MPTS-52
mp-555342
Na2CaSiO4
data_[Na8Ca4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [7.5412] _cell_length_b [7.5412] _cell_length_c [7.5412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [Na2CaSiO4] _chemical_formula_sum '[Na8 Ca4 Si4 O16]' _cell_volume [428.8743] _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 0.0074 0.5074 0.9926 1.0 Na Na1 4 0.2251 0.7749 0.2749 1.0 Ca Ca2 4 0.0378 0.4622 0.5378 1.0 Si Si3 4 0.2421 0.7421 0.7579 1.0 O O4 12 0.0291 0.7650 0.7095 1.0 O O5 4 0.1335 0.1335 0.1335 1.0 ]
MPTS-52
mp-23204
FeCl3
data_[Fe6Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.9319] _cell_length_b [5.9319] _cell_length_c [19.2331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [FeCl3] _chemical_formula_sum '[Fe6 Cl18]' _cell_volume [586.0918] _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 [ Fe Fe0 6 0.0000 0.0000 0.3333 1.0 Cl Cl1 18 0.0001 0.6265 0.9333 1.0 ]
MPTS-52
mp-3417
Ca(BO2)2
data_[Ca4B8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [11.6453] _cell_length_b [4.3316] _cell_length_c [6.3540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Ca(BO2)2] _chemical_formula_sum '[Ca4 B8 O16]' _cell_volume [320.5100] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2805 0.2500 1.0 B B1 8 0.1923 0.1736 0.6246 1.0 O O2 8 0.0860 0.2731 0.5872 1.0 O O3 8 0.2082 0.1482 0.1489 1.0 ]
MPTS-52
mp-2018
AlFe3
data_[Al4Fe12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7452] _cell_length_b [5.7452] _cell_length_c [5.7452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AlFe3] _chemical_formula_sum '[Al4 Fe12]' _cell_volume [189.6384] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1.0 Fe Fe1 8 0.2500 0.2500 0.2500 1.0 Fe Fe2 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-504748
P3Pb5ClO12
data_[P6Pb10Cl2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [10.2343] _cell_length_b [10.2343] _cell_length_c [7.3572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [P3Pb5ClO12] _chemical_formula_sum '[P6 Pb10 Cl2 O24]' _cell_volume [667.3642] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 6 0.0349 0.4131 0.7500 1.0 Pb Pb1 6 0.0196 0.7578 0.7500 1.0 Pb Pb2 4 0.3333 0.6667 0.0061 1.0 Cl Cl3 2 0.0000 0.0000 0.0000 1.0 O O4 12 0.0895 0.3626 0.5793 1.0 O O5 6 0.1233 0.5916 0.7500 1.0 O O6 6 0.1370 0.6487 0.2500 1.0 ]
MPTS-52
mp-1195767
Ca5P3O13
data_[Ca10P6O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.5341] _cell_length_b [9.5341] _cell_length_c [6.9246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Ca5P3O13] _chemical_formula_sum '[Ca10 P6 O26]' _cell_volume [545.1170] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0036 0.7538 0.7500 1.0 Ca Ca1 4 0.3333 0.6667 0.5014 1.0 P P2 6 0.0297 0.6310 0.2500 1.0 O O3 12 0.0837 0.7430 0.0697 1.0 O O4 6 0.1250 0.5372 0.2500 1.0 O O5 6 0.1551 0.4877 0.7500 1.0 O O6 2 0.0000 0.0000 0.2500 1.0 ]
MPTS-52
mp-1078956
PtN4Cl2O
data_[Pt1N4Cl2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7522] _cell_length_b [5.7522] _cell_length_c [3.0178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PtN4Cl2O] _chemical_formula_sum '[Pt1 N4 Cl2 O1]' _cell_volume [99.8521] _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 [ Pt Pt0 1 0.0000 0.0000 0.0000 1.0 N N1 4 0.2405 0.2405 0.0000 1.0 Cl Cl2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.5000 1.0 ]
MPTS-52
mp-2008
FeAs2
data_[Fe2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.3137] _cell_length_b [5.9939] _cell_length_c [2.8889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [FeAs2] _chemical_formula_sum '[Fe2 As4]' _cell_volume [92.0116] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.0000 1.0 As As1 4 0.1792 0.3607 0.0000 1.0 ]
MPTS-52
mp-1079262
Pt(NCl)2
data_[Pt2N4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/m] _cell_length_a [8.0818] _cell_length_b [8.0818] _cell_length_c [5.1554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [83] _chemical_formula_structural [Pt(NCl)2] _chemical_formula_sum '[Pt2 N4 Cl4]' _cell_volume [336.7268] _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 [ Pt Pt0 1 0.0000 0.0000 0.0000 1.0 Pt Pt1 1 0.0000 0.0000 0.5000 1.0 N N2 4 0.1684 0.3978 0.0000 1.0 Cl Cl3 4 0.2102 0.7779 0.0000 1.0 ]
MPTS-52
mp-726073
N2O3
data_[N8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.9129] _cell_length_b [5.8862] _cell_length_c [7.4291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [N2O3] _chemical_formula_sum '[N8 O12]' _cell_volume [346.0229] _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 [ N N0 4 0.0266 0.2500 0.2115 1.0 N N1 4 0.1968 0.7500 0.1065 1.0 O O2 8 0.2332 0.0661 0.5658 1.0 O O3 4 0.0572 0.7500 0.1868 1.0 ]
MPTS-52
mp-1986
ZnO
data_[Zn4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.6305] _cell_length_b [4.6305] _cell_length_c [4.6305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnO] _chemical_formula_sum '[Zn4 O4]' _cell_volume [99.2819] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1.0 O O1 4 0.2500 0.2500 0.2500 1.0 ]
MPTS-52
mp-2658
AlFe
data_[Al1Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [2.8743] _cell_length_b [2.8743] _cell_length_c [2.8743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AlFe] _chemical_formula_sum '[Al1 Fe1]' _cell_volume [23.7471] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1.0 Fe Fe1 1 0.5000 0.5000 0.5000 1.0 ]
MPTS-52
mp-3497
FeCuS2
data_[Fe4Cu4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.2636] _cell_length_b [5.2636] _cell_length_c [10.2298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [FeCuS2] _chemical_formula_sum '[Fe4 Cu4 S8]' _cell_volume [283.4255] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.0000 0.0000 1.0 Cu Cu1 4 0.0000 0.0000 0.5000 1.0 S S2 8 0.2419 0.7500 0.1250 1.0 ]
MPTS-52
mp-142
Ga
data_[Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [4.5306] _cell_length_b [7.7511] _cell_length_c [4.5930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ga] _chemical_formula_sum '[Ga8]' _cell_volume [161.2901] _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 [ Ga Ga0 8 0.0000 0.1558 0.9190 1.0 ]
MPTS-52
mp-1188897
BeSO8
data_[Be4S4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4c2] _cell_length_a [7.6971] _cell_length_b [7.6971] _cell_length_c [10.5773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [120] _chemical_formula_structural [BeSO8] _chemical_formula_sum '[Be4 S4 O32]' _cell_volume [626.6500] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.5000 0.2500 1.0 S S1 4 0.0000 0.0000 0.0000 1.0 O O2 16 0.0829 0.3742 0.6466 1.0 O O3 16 0.0945 0.1277 0.0805 1.0 ]
MPTS-52
mp-734030
N2O3
data_[N8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7413] _cell_length_b [5.6871] _cell_length_c [7.2568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [N2O3] _chemical_formula_sum '[N8 O12]' _cell_volume [319.4860] _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 [ N N0 4 0.0224 0.2500 0.6943 1.0 N N1 4 0.1495 0.2500 0.1330 1.0 O O2 8 0.1850 0.0604 0.0547 1.0 O O3 4 0.0778 0.2500 0.2877 1.0 ]
MPTS-52
mp-8351
NaAlSiO4
data_[Na4Al4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [7.4167] _cell_length_b [7.4167] _cell_length_c [7.4167] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [NaAlSiO4] _chemical_formula_sum '[Na4 Al4 Si4 O16]' _cell_volume [407.9761] _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 0.2295 0.2705 0.7295 1.0 Al Al1 4 0.2168 0.7168 0.7832 1.0 Si Si2 4 0.0221 0.0221 0.0221 1.0 O O3 12 0.0295 0.6292 0.6645 1.0 O O4 4 0.1479 0.1479 0.1479 1.0 ]
MPTS-52
mp-23008
PbBrF
data_[Pb2Br2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2224] _cell_length_b [4.2224] _cell_length_c [7.7605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PbBrF] _chemical_formula_sum '[Pb2 Br2 F2]' _cell_volume [138.3611] _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 [ Pb Pb0 2 0.0000 0.5000 0.8071 1.0 Br Br1 2 0.0000 0.5000 0.3524 1.0 F F2 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-723017
Se(Br3N)2
data_[Se4Br24N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.2894] _cell_length_b [10.2894] _cell_length_c [10.2894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Se(Br3N)2] _chemical_formula_sum '[Se4 Br24 N8]' _cell_volume [1089.3663] _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 [ Se Se0 4 0.0000 0.0000 0.0000 1.0 Br Br1 24 0.0000 0.0000 0.2505 1.0 N N2 8 0.2500 0.2500 0.2500 1.0 ]
MPTS-52
mp-23291
PbCl2
data_[Pb4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7899] _cell_length_b [4.5792] _cell_length_c [9.3557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PbCl2] _chemical_formula_sum '[Pb4 Cl8]' _cell_volume [333.7352] _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 [ Pb Pb0 4 0.2354 0.7500 0.5841 1.0 Cl Cl1 4 0.0115 0.7500 0.3455 1.0 Cl Cl2 4 0.1421 0.7500 0.9173 1.0 ]
MPTS-52
mp-865
CaB6
data_[Ca1B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1501] _cell_length_b [4.1501] _cell_length_c [4.1501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaB6] _chemical_formula_sum '[Ca1 B6]' _cell_volume [71.4782] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1.0 B B1 6 0.2018 0.5000 0.5000 1.0 ]
MPTS-52
mp-190
ReO3
data_[Re1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7963] _cell_length_b [3.7963] _cell_length_c [3.7963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ReO3] _chemical_formula_sum '[Re1 O3]' _cell_volume [54.7129] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.0000 0.0000 0.0000 1.0 O O1 3 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-22964
PbClF
data_[Pb2Cl2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1560] _cell_length_b [4.1560] _cell_length_c [7.3371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PbClF] _chemical_formula_sum '[Pb2 Cl2 F2]' _cell_volume [126.7308] _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 [ Pb Pb0 2 0.0000 0.5000 0.7939 1.0 Cl Cl1 2 0.0000 0.5000 0.3508 1.0 F F2 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-1190590
NClO4
data_[N4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0410] _cell_length_b [5.7371] _cell_length_c [7.4739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NClO4] _chemical_formula_sum '[N4 Cl4 O16]' _cell_volume [387.6619] _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 [ N N0 4 0.1802 0.7500 0.6754 1.0 Cl Cl1 4 0.0688 0.7500 0.1927 1.0 O O2 8 0.0808 0.5399 0.3038 1.0 O O3 4 0.0736 0.2500 0.8970 1.0 O O4 4 0.1891 0.7500 0.0635 1.0 ]
MPTS-52
mp-22924
NaBi
data_[Na1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4302] _cell_length_b [3.4302] _cell_length_c [4.9395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaBi] _chemical_formula_sum '[Na1 Bi1]' _cell_volume [58.1193] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1.0 Bi Bi1 1 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-1182869
AlO2
data_[Al4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.3357] _cell_length_b [2.9189] _cell_length_c [4.8007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [AlO2] _chemical_formula_sum '[Al4 O8]' _cell_volume [130.8201] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.1621 0.2500 0.9445 1.0 O O1 4 0.0347 0.7500 0.1525 1.0 O O2 4 0.2256 0.7500 0.7525 1.0 ]
MPTS-52
mp-556961
SiO2
data_[Si8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.3029] _cell_length_b [7.3177] _cell_length_c [7.3289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [SiO2] _chemical_formula_sum '[Si8 O16]' _cell_volume [391.6592] _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 [ Si Si0 4 0.0012 0.5239 0.4835 1.0 Si Si1 4 0.2327 0.7445 0.7747 1.0 O O2 4 0.0796 0.6650 0.6355 1.0 O O3 4 0.1134 0.1389 0.1665 1.0 O O4 4 0.1325 0.8746 0.9228 1.0 O O5 4 0.1715 0.4240 0.3824 1.0 ]
MPTS-52
mp-23279
KBi2
data_[K8Bi16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.6041] _cell_length_b [9.6041] _cell_length_c [9.6041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [KBi2] _chemical_formula_sum '[K8 Bi16]' _cell_volume [885.8750] _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 [ K K0 8 0.0000 0.0000 0.0000 1.0 Bi Bi1 16 0.1250 0.1250 0.6250 1.0 ]
MPTS-52
mp-1296
ErB6
data_[Er1B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0865] _cell_length_b [4.0865] _cell_length_c [4.0865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ErB6] _chemical_formula_sum '[Er1 B6]' _cell_volume [68.2419] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.0000 1.0 B B1 6 0.1987 0.5000 0.5000 1.0 ]
MPTS-52
mp-28077
PbBr2
data_[Pb4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.2367] _cell_length_b [4.7539] _cell_length_c [10.1575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PbBr2] _chemical_formula_sum '[Pb4 Br8]' _cell_volume [397.7362] _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 [ Pb Pb0 4 0.2316 0.2500 0.4281 1.0 Br Br1 4 0.0067 0.2500 0.6533 1.0 Br Br2 4 0.1407 0.2500 0.0873 1.0 ]
MPTS-52
mp-23617
Mg3B7ClO13
data_[Mg24B56Cl8O104] 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43c] _cell_length_a [12.1720] _cell_length_b [12.1720] _cell_length_c [12.1720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [219] _chemical_formula_structural [Mg3B7ClO13] _chemical_formula_sum '[Mg24 B56 Cl8 O104]' _cell_volume [1803.3750] _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 [ Mg Mg0 24 0.0000 0.0000 0.2500 1.0 B B1 32 0.1694 0.1694 0.6694 1.0 B B2 24 0.0000 0.2500 0.2500 1.0 Cl Cl3 8 0.0000 0.0000 0.0000 1.0 O O4 96 0.0689 0.1523 0.7293 1.0 O O5 8 0.2500 0.2500 0.2500 1.0 ]
MPTS-52
mp-2757
CdAu
data_[Cd1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.4023] _cell_length_b [3.4023] _cell_length_c [3.4023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CdAu] _chemical_formula_sum '[Cd1 Au1]' _cell_volume [39.3826] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1.0 Au Au1 1 0.5000 0.5000 0.5000 1.0 ]
MPTS-52
mp-4264
K2S2O5
data_[K4S4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.1689] _cell_length_b [6.2291] _cell_length_c [7.7312] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5634] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [K2S2O5] _chemical_formula_sum '[K4 S4 O10]' _cell_volume [338.2340] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.2157 0.7500 0.9292 1.0 K K1 2 0.3558 0.2500 0.3259 1.0 S S2 2 0.0277 0.7500 0.3191 1.0 S S3 2 0.3040 0.2500 0.7606 1.0 O O4 4 0.0723 0.5514 0.2237 1.0 O O5 4 0.3673 0.0519 0.6811 1.0 O O6 2 0.3591 0.2500 0.9568 1.0 ]
MPTS-52
mp-23790
H4N2O3
data_[H8N4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.6751] _cell_length_b [5.7532] _cell_length_c [4.9374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [H4N2O3] _chemical_formula_sum '[H8 N4 O6]' _cell_volume [161.2049] _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 [ H H0 4 0.0000 0.3521 0.4461 1.0 H H1 4 0.1467 0.5000 0.6877 1.0 N N2 2 0.0000 0.0000 0.9731 1.0 N N3 2 0.0000 0.5000 0.5657 1.0 O O4 4 0.0000 0.1917 0.1018 1.0 O O5 2 0.0000 0.0000 0.7176 1.0 ]
MPTS-52
mp-1404
CdAu
data_[Cd2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.9196] _cell_length_b [3.0871] _cell_length_c [5.1532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [CdAu] _chemical_formula_sum '[Cd2 Au2]' _cell_volume [78.2627] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.2500 0.0000 0.3058 1.0 Au Au1 2 0.2500 0.5000 0.8107 1.0 ]
MPTS-52
mp-558546
KSO3
data_[K6S6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [10.1468] _cell_length_b [10.1468] _cell_length_c [6.4931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [KSO3] _chemical_formula_sum '[K6 S6 O18]' _cell_volume [578.9495] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.3013 0.5000 1.0 K K1 3 0.0000 0.6367 0.0000 1.0 S S2 2 0.0000 0.0000 0.1692 1.0 S S3 2 0.3333 0.6667 0.3587 1.0 S S4 2 0.3333 0.6667 0.6991 1.0 O O5 6 0.0609 0.9005 0.7735 1.0 O O6 6 0.1758 0.5548 0.7568 1.0 O O7 6 0.2344 0.7285 0.3025 1.0 ]
MPTS-52
mp-726720
N2O3
data_[N4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.8271] _cell_length_b [5.9699] _cell_length_c [5.2034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [N2O3] _chemical_formula_sum '[N4 O6]' _cell_volume [181.0115] _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 [ N N0 2 0.0000 0.0000 0.5041 1.0 N N1 2 0.0000 0.5000 0.9233 1.0 O O2 4 0.0000 0.1822 0.3857 1.0 O O3 2 0.0000 0.0000 0.7455 1.0 ]
MPTS-52
mp-470
GeO2
data_[Ge2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.4842] _cell_length_b [4.4842] _cell_length_c [2.9080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [GeO2] _chemical_formula_sum '[Ge2 O4]' _cell_volume [58.4752] _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 [ Ge Ge0 2 0.0000 0.0000 0.0000 1.0 O O1 4 0.1930 0.8070 0.5000 1.0 ]
MPTS-52
mp-726732
V(NF2)3
data_[V4N12F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6558] _cell_length_b [8.6558] _cell_length_c [8.6558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [V(NF2)3] _chemical_formula_sum '[V4 N12 F24]' _cell_volume [648.5206] _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 0.0000 0.0000 0.0000 1.0 N N1 8 0.2500 0.2500 0.2500 1.0 N N2 4 0.0000 0.0000 0.5000 1.0 F F3 24 0.0000 0.0000 0.2102 1.0 ]
MPTS-52
mp-1192449
NClO4
data_[N4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.6460] _cell_length_b [5.7466] _cell_length_c [8.4331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NClO4] _chemical_formula_sum '[N4 Cl4 O16]' _cell_volume [418.9980] _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 [ N N0 4 0.1442 0.2500 0.7336 1.0 Cl Cl1 4 0.1063 0.7500 0.6819 1.0 O O2 8 0.1134 0.5473 0.8008 1.0 O O3 4 0.0389 0.2500 0.3992 1.0 O O4 4 0.2375 0.7500 0.5797 1.0 ]