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SLME_1K_dtest

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Reduced Formula
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CIF
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Material ID
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6
10
SLME
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norm_SLME
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6
K2Pd(NO3)4
data_[K4Pd2N8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0022] _cell_length_b [7.6615] _cell_length_c [9.6073] _cell_angle_alpha [90.0000] _cell_angle_beta [99.4953] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [K2Pd(NO3)4] _chemical_formula_sum '[K4 Pd2 N8 O24]' _cell_volume [580.9391] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.3491 0.0639 0.6694 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 N N2 4 0.1807 0.0520 0.2871 1 N N3 4 0.3268 0.6475 0.4694 1 O O4 4 0.0841 0.5632 0.8161 1 O O5 4 0.1599 0.1219 0.1588 1 O O6 4 0.2048 0.5468 0.4033 1 O O7 4 0.3036 0.1122 0.3717 1 O O8 4 0.3143 0.7129 0.5852 1 O O9 4 0.4509 0.6687 0.4069 1 ]
mp-1197132
0.102
0.0031
CdSnO3
data_[Cd4Sn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6007] _cell_length_b [7.9141] _cell_length_c [5.4779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CdSnO3] _chemical_formula_sum '[Cd4 Sn4 O12]' _cell_volume [242.8075] _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 [ Cd Cd0 4 0.0467 0.2500 0.9881 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 O O2 8 0.1981 0.5605 0.1946 1 O O3 4 0.0505 0.7500 0.6126 1 ]
mp-849371
5.265
0.1607
Tl2O
data_[Tl8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1322] _cell_length_b [3.5465] _cell_length_c [13.2998] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8714] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl2O] _chemical_formula_sum '[Tl8 O4]' _cell_volume [285.7806] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.1259 0.0000 0.3641 1 Tl Tl1 4 0.2161 0.5000 0.1343 1 O O2 4 0.0785 0.5000 0.7507 1 ]
mp-551470
31.035
0.9474
Pt(PbO2)2
data_[Pt4Pb8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.9721] _cell_length_b [9.1445] _cell_length_c [6.3374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Pt(PbO2)2] _chemical_formula_sum '[Pt4 Pb8 O16]' _cell_volume [462.0044] _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 [ Pt Pt0 4 0.0000 0.0000 0.2510 1 Pb Pb1 4 0.1089 0.3268 0.0000 1 Pb Pb2 4 0.1391 0.6561 0.5000 1 O O3 8 0.1673 0.1663 0.2502 1 O O4 4 0.1080 0.8962 0.0000 1 O O5 4 0.1265 0.9111 0.5000 1 ]
mp-29332
13.26
0.4048
Ta(TeCl3)2
data_[Ta2Te4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8240] _cell_length_b [7.4304] _cell_length_c [11.2739] _cell_angle_alpha [80.3767] _cell_angle_beta [77.8271] _cell_angle_gamma [86.4339] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ta(TeCl3)2] _chemical_formula_sum '[Ta2 Te4 Cl12]' _cell_volume [550.7091] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.2099 0.6714 0.1952 1 Te Te1 2 0.2656 0.1533 0.4907 1 Te Te2 2 0.3856 0.9045 0.6662 1 Cl Cl3 2 0.0618 0.9655 0.2337 1 Cl Cl4 2 0.1065 0.4579 0.7201 1 Cl Cl5 2 0.1355 0.7176 0.0015 1 Cl Cl6 2 0.2768 0.6314 0.3984 1 Cl Cl7 2 0.3517 0.3781 0.1735 1 Cl Cl8 2 0.4819 0.1918 0.8804 1 ]
mp-29428
31.901
0.9738
ZnBr2
data_[Zn32Br64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [11.9021] _cell_length_b [11.9021] _cell_length_c [21.3374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [142] _chemical_formula_structural [ZnBr2] _chemical_formula_sum '[Zn32 Br64]' _cell_volume [3022.6361] _cell_formula_units_Z [32] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 32 0.1009 0.1254 0.9367 1 Br Br1 32 0.0231 0.2356 0.5000 1 Br Br2 16 0.0000 0.0000 0.1326 1 Br Br3 16 0.2202 0.2500 0.8750 1 ]
mp-647579
0.0
0.0
Na3P
data_[Na6P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.9202] _cell_length_b [4.9202] _cell_length_c [8.7652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Na3P] _chemical_formula_sum '[Na6 P2]' _cell_volume [183.7645] _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 4 0.3333 0.6667 0.5802 1 Na Na1 2 0.0000 0.0000 0.2500 1 P P2 2 0.3333 0.6667 0.2500 1 ]
mp-1598
28.534
0.8711
YCu(WO4)2
data_[Y2Cu2W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.0738] _cell_length_b [6.0751] _cell_length_c [11.0353] _cell_angle_alpha [90.0000] _cell_angle_beta [114.2189] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [YCu(WO4)2] _chemical_formula_sum '[Y2 Cu2 W4 O16]' _cell_volume [310.2166] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.5000 0.3348 0.7500 1 Cu Cu1 2 0.0000 0.2704 0.2500 1 W W2 4 0.2630 0.1668 0.0133 1 O O3 4 0.1586 0.1139 0.5959 1 O O4 4 0.2299 0.3558 0.1377 1 O O5 4 0.2862 0.3598 0.8910 1 O O6 4 0.3404 0.0872 0.3897 1 ]
mp-17192
22.344
0.6821
Cs3Cu2(BiS2)5
data_[Cs6Cu4Bi10S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [15.2105] _cell_length_b [18.1995] _cell_length_c [4.1145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Cs3Cu2(BiS2)5] _chemical_formula_sum '[Cs6 Cu4 Bi10 S20]' _cell_volume [1138.9914] _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 [ Cs Cs0 4 0.0224 0.7477 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.0000 1 Cu Cu2 4 0.2205 0.2403 0.0000 1 Bi Bi3 4 0.2113 0.0903 0.5000 1 Bi Bi4 4 0.2442 0.3943 0.5000 1 Bi Bi5 2 0.0000 0.0000 0.0000 1 S S6 4 0.0969 0.1343 0.0000 1 S S7 4 0.1144 0.9416 0.5000 1 S S8 4 0.1386 0.3492 0.0000 1 S S9 4 0.1780 0.5291 0.5000 1 S S10 4 0.2072 0.7208 0.0000 1 ]
mp-669419
24.536
0.749
Rb3Sb2Br9
data_[Rb3Sb2Br9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.8529] _cell_length_b [7.8529] _cell_length_c [9.7046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb3Sb2Br9] _chemical_formula_sum '[Rb3 Sb2 Br9]' _cell_volume [518.2776] _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 2 0.3333 0.6667 0.3326 1 Rb Rb1 1 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.3333 0.6667 0.8093 1 Br Br3 6 0.1687 0.3375 0.6597 1 Br Br4 3 0.0000 0.5000 0.0000 1 ]
mp-28222
12.32
0.3761
RbCa2Ta3O10
data_[Rb1Ca2Ta3O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9414] _cell_length_b [3.9414] _cell_length_c [15.3127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbCa2Ta3O10] _chemical_formula_sum '[Rb1 Ca2 Ta3 O10]' _cell_volume [237.8798] _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 Ca Ca1 2 0.5000 0.5000 0.1502 1 Ta Ta2 2 0.0000 0.0000 0.2800 1 Ta Ta3 1 0.0000 0.0000 0.0000 1 O O4 4 0.0000 0.5000 0.2526 1 O O5 2 0.0000 0.0000 0.1288 1 O O6 2 0.0000 0.0000 0.3974 1 O O7 2 0.0000 0.5000 0.0000 1 ]
mp-6680
0.003
0.0001
Rb2Hg3Te4
data_[Rb8Hg12Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.3852] _cell_length_b [7.3436] _cell_length_c [14.8080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Rb2Hg3Te4] _chemical_formula_sum '[Rb8 Hg12 Te16]' _cell_volume [1346.8167] _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 8 0.1328 0.3376 0.4585 1 Hg Hg1 8 0.1582 0.3442 0.7483 1 Hg Hg2 4 0.0000 0.1015 0.2500 1 Te Te3 8 0.0793 0.1430 0.8877 1 Te Te4 8 0.1542 0.3308 0.1582 1 ]
mp-29107
26.295
0.8027
CdHg2SeO6
data_[Cd2Hg4Se2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0229] _cell_length_b [7.3548] _cell_length_c [7.6948] _cell_angle_alpha [74.4297] _cell_angle_beta [68.5498] _cell_angle_gamma [64.2940] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CdHg2SeO6] _chemical_formula_sum '[Cd2 Hg4 Se2 O12]' _cell_volume [330.4429] _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 0.3339 0.1367 0.2122 1 Hg Hg1 2 0.1555 0.3565 0.7906 1 Hg Hg2 2 0.3425 0.6415 0.2080 1 Se Se3 2 0.2025 0.8660 0.6869 1 O O4 2 0.0581 0.0794 0.1695 1 O O5 2 0.1529 0.4771 0.2435 1 O O6 2 0.2214 0.0793 0.5447 1 O O7 2 0.2781 0.6743 0.5701 1 O O8 2 0.3636 0.7939 0.8298 1 O O9 2 0.4497 0.1969 0.8619 1 ]
mp-556369
2.367
0.0723
TaVO5
data_[Ta4V4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.9140] _cell_length_b [5.5626] _cell_length_c [6.9903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TaVO5] _chemical_formula_sum '[Ta4 V4 O20]' _cell_volume [463.2646] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0586 0.2500 0.3427 1 V V1 4 0.1544 0.7500 0.0301 1 O O2 8 0.1238 0.0006 0.1587 1 O O3 4 0.0000 0.0000 0.5000 1 O O4 4 0.0772 0.7500 0.8222 1 O O5 4 0.2043 0.2500 0.4735 1 ]
mp-18137
2.267
0.0692
Ni2As2O7
data_[Ni4As4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4413] _cell_length_b [8.6835] _cell_length_c [4.8305] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5306] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ni2As2O7] _chemical_formula_sum '[Ni4 As4 O14]' _cell_volume [264.7303] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.3119 0.5000 1 As As1 4 0.2425 0.0000 0.8966 1 O O2 8 0.2381 0.1680 0.7101 1 O O3 4 0.0917 0.5000 0.7729 1 O O4 2 0.0000 0.0000 0.0000 1 ]
mp-22754
0.0
0.0
P3Ir
data_[P24Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [8.0437] _cell_length_b [8.0437] _cell_length_c [8.0437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [P3Ir] _chemical_formula_sum '[P24 Ir8]' _cell_volume [520.4314] _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 [ P P0 24 0.0000 0.1388 0.3545 1 Ir Ir1 8 0.2500 0.2500 0.2500 1 ]
mp-13853
0.028
0.0009
K2Ni3Se4
data_[K16Ni24Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.0770] _cell_length_b [10.5783] _cell_length_c [26.6683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [K2Ni3Se4] _chemical_formula_sum '[K16 Ni24 Se32]' _cell_volume [1714.3511] _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 16 0.0000 0.0000 0.0761 1 Ni Ni1 16 0.0000 0.0000 0.2504 1 Ni Ni2 8 0.0000 0.0000 0.5000 1 Se Se3 32 0.0022 0.1665 0.4417 1 ]
mp-1188089
21.905
0.6687
SiPtSe
data_[Si4Pt4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.9508] _cell_length_b [6.0623] _cell_length_c [5.9018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [SiPtSe] _chemical_formula_sum '[Si4 Pt4 Se4]' _cell_volume [212.9127] _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 4 0.1133 0.1246 0.1141 1 Pt Pt1 4 0.0176 0.2287 0.4947 1 Se Se2 4 0.1142 0.6399 0.3902 1 ]
mp-1103261
18.292
0.5584
ZrHg3(SeBr3)2
data_[Zr2Hg6Se4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1873] _cell_length_b [7.7933] _cell_length_c [13.8957] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9982] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [ZrHg3(SeBr3)2] _chemical_formula_sum '[Zr2 Hg6 Se4 Br12]' _cell_volume [777.8584] _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 2 0.5000 0.0000 0.0000 1 Hg Hg1 4 0.0071 0.6999 0.2614 1 Hg Hg2 2 0.0000 0.0000 0.5000 1 Se Se3 4 0.1622 0.0419 0.6681 1 Br Br4 4 0.1820 0.1465 0.9388 1 Br Br5 4 0.3564 0.5502 0.6707 1 Br Br6 4 0.3691 0.7024 0.9363 1 ]
mp-569970
4.502
0.1374
Ba3InS4Cl
data_[Ba12In4S16Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.4772] _cell_length_b [8.4772] _cell_length_c [14.5788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Ba3InS4Cl] _chemical_formula_sum '[Ba12 In4 S16 Cl4]' _cell_volume [1047.6699] _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 8 0.1551 0.3449 0.5000 1 Ba Ba1 4 0.0000 0.0000 0.2500 1 In In2 4 0.0000 0.5000 0.2500 1 S S3 16 0.1572 0.3428 0.1421 1 Cl Cl4 4 0.0000 0.0000 0.0000 1 ]
mp-1205371
0.063
0.0019
K6HgSe4
data_[K12Hg2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [10.4128] _cell_length_b [10.4128] _cell_length_c [7.9511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [K6HgSe4] _chemical_formula_sum '[K12 Hg2 Se8]' _cell_volume [746.6178] _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 6 0.0527 0.5264 0.8777 1 K K1 6 0.1494 0.2987 0.2056 1 Hg Hg2 2 0.3333 0.6667 0.5013 1 Se Se3 6 0.1893 0.3787 0.6054 1 Se Se4 2 0.3333 0.6667 0.1555 1 ]
mp-1191206
17.066
0.521
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 [337.6301] _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 In In1 2 0.3333 0.6667 0.0974 1 In In2 2 0.3333 0.6667 0.7556 1 S S3 2 0.0000 0.0000 0.0545 1 S S4 2 0.0000 0.0000 0.3051 1 S S5 2 0.3333 0.6667 0.1944 1 S S6 2 0.3333 0.6667 0.9317 1 ]
mp-560262
21.205
0.6473
TlIn5S6
data_[Tl2In10S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.8510] _cell_length_b [3.9469] _cell_length_c [17.7422] _cell_angle_alpha [90.0000] _cell_angle_beta [94.9895] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TlIn5S6] _chemical_formula_sum '[Tl2 In10 S12]' _cell_volume [617.4579] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.3754 0.7500 0.7847 1 In In1 2 0.0345 0.7500 0.6169 1 In In2 2 0.1132 0.7500 0.1134 1 In In3 2 0.2330 0.2500 0.3148 1 In In4 2 0.3047 0.7500 0.9956 1 In In5 2 0.3430 0.2500 0.5446 1 S S6 2 0.0536 0.7500 0.8695 1 S S7 2 0.1632 0.7500 0.4951 1 S S8 2 0.2030 0.2500 0.6676 1 S S9 2 0.3037 0.7500 0.2348 1 S S10 2 0.4047 0.2500 0.9260 1 S S11 2 0.4657 0.2500 0.4133 1 ]
mp-505747
22.707
0.6932
ZnGeO3
data_[Zn6Ge6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.0454] _cell_length_b [5.0454] _cell_length_c [14.0826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [ZnGeO3] _chemical_formula_sum '[Zn6 Ge6 O18]' _cell_volume [310.4564] _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 [ Zn Zn0 6 0.0000 0.0000 0.3684 1 Ge Ge1 6 0.0000 0.0000 0.1563 1 O O2 18 0.0153 0.6379 0.4238 1 ]
mp-8285
0.252
0.0077
VCl3O
data_[V4Cl12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [4.9640] _cell_length_b [9.3769] _cell_length_c [11.5330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [VCl3O] _chemical_formula_sum '[V4 Cl12 O4]' _cell_volume [536.8228] _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 0.1424 0.2500 0.4541 1 Cl Cl1 8 0.2231 0.5611 0.8685 1 Cl Cl2 4 0.2416 0.7500 0.1326 1 O O3 4 0.1769 0.7500 0.5506 1 ]
mp-22938
0.07
0.0021
PdS
data_[Pd8S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4_2/m] _cell_length_a [6.4722] _cell_length_b [6.4722] _cell_length_c [6.6355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [84] _chemical_formula_structural [PdS] _chemical_formula_sum '[Pd8 S8]' _cell_volume [277.9598] _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 [ Pd Pd0 4 0.2574 0.5309 0.5000 1 Pd Pd1 2 0.0000 0.0000 0.2500 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 S S3 8 0.1935 0.3075 0.2284 1 ]
mp-20250
20.992
0.6408
Na3SbSe3
data_[Na12Sb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [8.9922] _cell_length_b [8.9922] _cell_length_c [8.9922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [Na3SbSe3] _chemical_formula_sum '[Na12 Sb4 Se12]' _cell_volume [727.1157] _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 0.0816 0.9184 0.4184 1 Na Na1 4 0.1777 0.6777 0.8223 1 Na Na2 4 0.1863 0.3137 0.6863 1 Sb Sb3 4 0.0366 0.0366 0.0366 1 Se Se4 12 0.0011 0.2627 0.3860 1 ]
mp-1193265
7.974
0.2434
K2Hg3(GeS4)2
data_[K4Hg6Ge4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.8045] _cell_length_b [8.3253] _cell_length_c [9.7317] _cell_angle_alpha [90.0000] _cell_angle_beta [94.3483] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [K2Hg3(GeS4)2] _chemical_formula_sum '[K4 Hg6 Ge4 S16]' _cell_volume [792.0710] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2219 0.8406 0.2380 1 Hg Hg1 2 0.0000 0.1651 0.5000 1 Hg Hg2 2 0.0000 0.4736 0.0000 1 Hg Hg3 2 0.0000 0.6517 0.5000 1 Ge Ge4 4 0.2337 0.3379 0.2701 1 S S5 4 0.0411 0.1930 0.2587 1 S S6 4 0.0795 0.6849 0.7392 1 S S7 4 0.2339 0.4784 0.0722 1 S S8 4 0.2489 0.4881 0.4524 1 ]
mp-11131
4.043
0.1234
RbPb
data_[Rb32Pb32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [12.0176] _cell_length_b [12.0176] _cell_length_c [19.6348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [142] _chemical_formula_structural [RbPb] _chemical_formula_sum '[Rb32 Pb32]' _cell_volume [2835.7316] _cell_formula_units_Z [32] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 16 0.1213 0.1213 0.2500 1 Rb Rb1 16 0.1362 0.2500 0.8750 1 Pb Pb2 32 0.0610 0.1139 0.0565 1 ]
mp-21525
20.644
0.6302
VInO4
data_[V8In8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.3285] _cell_length_b [9.4452] _cell_length_c [7.0777] _cell_angle_alpha [90.0000] _cell_angle_beta [104.8871] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [VInO4] _chemical_formula_sum '[V8 In8 O32]' _cell_volume [667.2825] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.2516 0.0000 1 V V1 4 0.2269 0.5000 0.5937 1 In In2 4 0.0000 0.1873 0.5000 1 In In3 4 0.2111 0.0000 0.8692 1 O O4 8 0.0478 0.1549 0.8127 1 O O5 8 0.1332 0.3498 0.1084 1 O O6 8 0.1402 0.3504 0.5249 1 O O7 4 0.1409 0.0000 0.5394 1 O O8 4 0.2063 0.0000 0.1625 1 ]
mp-505263
0.0
0.0
K2Te2As
data_[K16Te16As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [20.1695] _cell_length_b [8.3473] _cell_length_c [9.1161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2Te2As] _chemical_formula_sum '[K16 Te16 As8]' _cell_volume [1534.7946] _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 4 0.0432 0.2500 0.0801 1 K K1 4 0.0583 0.7500 0.4236 1 K K2 4 0.1891 0.2500 0.4988 1 K K3 4 0.2156 0.2500 0.8961 1 Te Te4 8 0.0819 0.0019 0.7388 1 Te Te5 8 0.1789 0.5088 0.1819 1 As As6 4 0.1130 0.7500 0.0740 1 As As7 4 0.1511 0.7500 0.8137 1 ]
mp-29380
26.564
0.8109
KMnF3
data_[K4Mn4F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [5.9081] _cell_length_b [5.9081] _cell_length_c [8.3765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [KMnF3] _chemical_formula_sum '[K4 Mn4 F12]' _cell_volume [292.3874] _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 0.5000 0.2481 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Mn Mn2 2 0.0000 0.0000 0.5000 1 F F3 4 0.0000 0.0000 0.2500 1 F F4 4 0.2257 0.2743 0.5000 1 F F5 4 0.2499 0.7499 0.0000 1 ]
mp-560382
0.006
0.0002
ScNiSb
data_[Sc4Ni4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0828] _cell_length_b [6.0828] _cell_length_c [6.0828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScNiSb] _chemical_formula_sum '[Sc4 Ni4 Sb4]' _cell_volume [225.0665] _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 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
mp-3432
7.427
0.2267
BaLi(BS2)3
data_[Ba4Li4B12S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [15.3056] _cell_length_b [8.9276] _cell_length_c [8.4297] _cell_angle_alpha [90.0000] _cell_angle_beta [117.7919] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [BaLi(BS2)3] _chemical_formula_sum '[Ba4 Li4 B12 S24]' _cell_volume [1018.9800] _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 0.2408 0.3780 0.4750 1 Li Li1 4 0.3987 0.1024 0.9311 1 B B2 4 0.0706 0.3155 0.0230 1 B B3 4 0.2005 0.0433 0.0469 1 B B4 4 0.4818 0.4977 0.4494 1 S S5 4 0.0712 0.4921 0.5804 1 S S6 4 0.1001 0.0867 0.5058 1 S S7 4 0.1920 0.2473 0.0614 1 S S8 4 0.3153 0.0368 0.5853 1 S S9 4 0.3780 0.3845 0.9052 1 S S10 4 0.4583 0.2965 0.4399 1 ]
mp-557892
0.018
0.0005
BaCdS2
data_[Ba4Cd4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4626] _cell_length_b [4.2259] _cell_length_c [14.2638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaCdS2] _chemical_formula_sum '[Ba4 Cd4 S8]' _cell_volume [449.8319] _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 0.1547 0.7500 0.3596 1 Cd Cd1 4 0.1733 0.2500 0.1187 1 S S2 4 0.0771 0.7500 0.7622 1 S S3 4 0.2361 0.2500 0.5301 1 ]
mp-8885
7.828
0.239
YFeO3
data_[Y4Fe4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6198] _cell_length_b [7.6241] _cell_length_c [5.2877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YFeO3] _chemical_formula_sum '[Y4 Fe4 O12]' _cell_volume [226.5559] _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 0.0712 0.7500 0.5189 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 O O2 8 0.1934 0.0589 0.3097 1 O O3 4 0.0418 0.2500 0.8847 1 ]
mp-20783
0.843
0.0257
Al2HgSe4
data_[Al16Hg8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.8535] _cell_length_b [10.8535] _cell_length_c [10.8535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Al2HgSe4] _chemical_formula_sum '[Al16 Hg8 Se32]' _cell_volume [1278.5302] _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 [ Al Al0 16 0.1250 0.1250 0.6250 1 Hg Hg1 8 0.0000 0.0000 0.0000 1 Se Se2 32 0.1108 0.1108 0.3892 1 ]
mp-1103510
28.051
0.8563
AsBr3
data_[As4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.2889] _cell_length_b [10.4947] _cell_length_c [12.4581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [AsBr3] _chemical_formula_sum '[As4 Br12]' _cell_volume [560.7410] _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 [ As As0 4 0.0106 0.1949 0.7124 1 Br Br1 4 0.2201 0.8007 0.3781 1 Br Br2 4 0.2233 0.6419 0.1201 1 Br Br3 4 0.2423 0.9824 0.1337 1 ]
mp-23317
0.098
0.003
TiO2
data_[Ti4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4596] _cell_length_b [2.9662] _cell_length_c [4.8806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TiO2] _chemical_formula_sum '[Ti4 O8]' _cell_volume [136.9472] _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 0.1368 0.2500 0.9286 1 O O1 4 0.0290 0.7500 0.7944 1 O O2 4 0.2322 0.7500 0.1366 1 ]
mp-9173
0.032
0.001
K2S3
data_[K8S12] 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 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [7.2803] _cell_length_b [10.0926] _cell_length_c [7.4147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [K2S3] _chemical_formula_sum '[K8 S12]' _cell_volume [544.8132] _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 0.1058 0.1126 1 K K1 4 0.0000 0.4191 0.3430 1 S S2 8 0.2296 0.1573 0.4987 1 S S3 4 0.0000 0.2008 0.6563 1 ]
mp-7667
9.471
0.2891