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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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3
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norm_SLME
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3
6
KSiBiS4
data_[K4Si4Bi4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.5252] _cell_length_b [6.7656] _cell_length_c [17.2664] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3661] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [KSiBiS4] _chemical_formula_sum '[K4 Si4 Bi4 S16]' _cell_volume [727.5168] _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 0.2770 0.2500 0.5346 1 Si Si1 4 0.2091 0.7328 0.1571 1 Bi Bi2 4 0.2377 0.1955 0.7792 1 S S3 4 0.0128 0.5021 0.8682 1 S S4 4 0.0166 0.5085 0.6423 1 S S5 4 0.4013 0.6863 0.2806 1 S S6 4 0.4140 0.7494 0.0829 1 ]
mp-866651
6.494
0.1982
Li5CrCl8
data_[Li10Cr2Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2069] _cell_length_b [10.1161] _cell_length_c [7.2047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li5CrCl8] _chemical_formula_sum '[Li10 Cr2 Cl16]' _cell_volume [525.2616] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.2338 1 Li Li1 2 0.0000 0.5000 0.0000 1 Cr Cr2 2 0.0000 0.5000 0.5000 1 Cl Cl3 8 0.2306 0.5000 0.2680 1 Cl Cl4 4 0.0000 0.2520 0.0000 1 Cl Cl5 4 0.0000 0.2666 0.5000 1 ]
mp-23361
2.051
0.0626
KHgSbS3
data_[K8Hg8Sb8S24] 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 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0433] _cell_length_b [9.1618] _cell_length_c [17.6229] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7994] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [KHgSbS3] _chemical_formula_sum '[K8 Hg8 Sb8 S24]' _cell_volume [1411.6828] _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 0.1784 0.4129 0.0844 1 Hg Hg1 4 0.0000 0.1628 0.2500 1 Hg Hg2 4 0.0000 0.3634 0.7500 1 Sb Sb3 8 0.1733 0.1166 0.5990 1 S S4 8 0.0282 0.2948 0.8929 1 S S5 8 0.1074 0.2155 0.3918 1 S S6 8 0.2387 0.0281 0.7331 1 ]
mp-6678
6.968
0.2127
Cs4P2PdSe8
data_[Cs8P4Pd2Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7296] _cell_length_b [13.8843] _cell_length_c [10.3219] _cell_angle_alpha [90.0000] _cell_angle_beta [93.4583] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Cs4P2PdSe8] _chemical_formula_sum '[Cs8 P4 Pd2 Se16]' _cell_volume [1105.7210] _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 0.1772 0.6307 0.1776 1 Cs Cs1 4 0.2722 0.1544 0.9632 1 P P2 4 0.2378 0.5799 0.7587 1 Pd Pd3 2 0.5000 0.0000 0.5000 1 Se Se4 4 0.0058 0.1258 0.6624 1 Se Se5 4 0.2372 0.6056 0.5494 1 Se Se6 4 0.3134 0.0723 0.3237 1 Se Se7 4 0.4723 0.6465 0.8625 1 ]
mp-866688
11.667
0.3562
Sn2OF5
data_[Sn8O4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1877] _cell_length_b [6.6919] _cell_length_c [8.3231] _cell_angle_alpha [90.0000] _cell_angle_beta [116.5133] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sn2OF5] _chemical_formula_sum '[Sn8 O4 F20]' _cell_volume [457.9136] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.0276 0.0000 0.3234 1 Sn Sn1 2 0.0000 0.5000 0.0000 1 Sn Sn2 2 0.0000 0.5000 0.5000 1 O O3 4 0.0000 0.1949 0.5000 1 F F4 8 0.0867 0.2097 0.1991 1 F F5 4 0.1047 0.5000 0.7625 1 F F6 4 0.2024 0.0000 0.8533 1 F F7 4 0.2228 0.5000 0.4982 1 ]
mp-29590
0.822
0.0251
Ca4As2O
data_[Ca8As4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5461] _cell_length_b [4.5461] _cell_length_c [15.4064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca4As2O] _chemical_formula_sum '[Ca8 As4 O2]' _cell_volume [318.4038] _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 4 0.0000 0.0000 0.3286 1 Ca Ca1 4 0.0000 0.5000 0.0000 1 As As2 4 0.0000 0.0000 0.1369 1 O O3 2 0.0000 0.0000 0.5000 1 ]
mp-8789
15.708
0.4795
RbZn4(BO3)3
data_[Rb2Zn8B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.9799] _cell_length_b [5.0623] _cell_length_c [12.9196] _cell_angle_alpha [90.0000] _cell_angle_beta [93.0828] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [RbZn4(BO3)3] _chemical_formula_sum '[Rb2 Zn8 B6 O18]' _cell_volume [455.8475] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.2763 0.2500 1 Zn Zn1 4 0.2085 0.1671 0.5608 1 Zn Zn2 4 0.4885 0.3501 0.1246 1 B B3 4 0.1901 0.3452 0.9540 1 B B4 2 0.5000 0.1549 0.7500 1 O O5 4 0.0433 0.2479 0.8926 1 O O6 4 0.2633 0.3974 0.4382 1 O O7 4 0.2750 0.2025 0.0372 1 O O8 4 0.4063 0.2922 0.6696 1 O O9 2 0.5000 0.1206 0.2500 1 ]
mp-542143
0.0
0.0
Ag3AsS3
data_[Ag24As8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.0215] _cell_length_b [6.3540] _cell_length_c [16.9784] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0336] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ag3AsS3] _chemical_formula_sum '[Ag24 As8 S24]' _cell_volume [1218.4213] _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 [ Ag Ag0 8 0.0656 0.0812 0.4385 1 Ag Ag1 8 0.1342 0.0323 0.7148 1 Ag Ag2 8 0.1403 0.4565 0.3659 1 As As3 8 0.1459 0.4441 0.0724 1 S S4 8 0.0740 0.3567 0.1748 1 S S5 8 0.1558 0.1944 0.5865 1 S S6 8 0.1627 0.1445 0.8593 1 ]
mp-561620
9.27
0.283
TiGePt
data_[Ti4Ge4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9483] _cell_length_b [5.9483] _cell_length_c [5.9483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiGePt] _chemical_formula_sum '[Ti4 Ge4 Pt4]' _cell_volume [210.4691] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 ]
mp-1008680
7.583
0.2315
K3NaRe2O9
data_[K6Na2Re4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.1257] _cell_length_b [6.1257] _cell_length_c [14.5512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [K3NaRe2O9] _chemical_formula_sum '[K6 Na2 Re4 O18]' _cell_volume [472.8750] _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 0.3333 0.6667 0.1165 1 K K1 2 0.0000 0.0000 0.2500 1 Na Na2 2 0.0000 0.0000 0.0000 1 Re Re3 4 0.3333 0.6667 0.8509 1 O O4 12 0.1829 0.8171 0.5936 1 O O5 6 0.0616 0.5308 0.7500 1 ]
mp-541393
1.649
0.0503
Na2PtC2
data_[Na2Pt1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5570] _cell_length_b [4.5570] _cell_length_c [5.2259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Na2PtC2] _chemical_formula_sum '[Na2 Pt1 C2]' _cell_volume [93.9851] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.7298 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 C C2 2 0.0000 0.0000 0.3782 1 ]
mp-4366
18.164
0.5545
Rb3VS4
data_[Rb12V4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4687] _cell_length_b [11.0199] _cell_length_c [9.4577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Rb3VS4] _chemical_formula_sum '[Rb12 V4 S16]' _cell_volume [986.8619] _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 0.0471 0.0426 0.7918 1 Rb Rb1 4 0.1456 0.7500 0.5880 1 V V2 4 0.2198 0.7500 0.0165 1 S S3 8 0.1706 0.0887 0.4506 1 S S4 4 0.0089 0.7500 0.9287 1 S S5 4 0.2055 0.7500 0.2435 1 ]
mp-505721
13.614
0.4156
NaTi(SiO3)2
data_[Na2Ti2Si4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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-1] _cell_length_a [5.3146] _cell_length_b [6.6508] _cell_length_c [6.6544] _cell_angle_alpha [83.5469] _cell_angle_beta [77.8989] _cell_angle_gamma [77.9594] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NaTi(SiO3)2] _chemical_formula_sum '[Na2 Ti2 Si4 O12]' _cell_volume [224.3436] _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 0.2471 0.1948 0.2997 1 Ti Ti1 2 0.2508 0.5894 0.9115 1 Si Si2 2 0.2414 0.1148 0.7988 1 Si Si3 2 0.2586 0.6993 0.3862 1 O O4 2 0.0158 0.1418 0.6545 1 O O5 2 0.1505 0.2946 0.9642 1 O O6 2 0.1956 0.6080 0.6223 1 O O7 2 0.3057 0.8793 0.8924 1 O O8 2 0.3478 0.5340 0.2065 1 O O9 2 0.4845 0.8433 0.3590 1 ]
mp-1105550
12.098
0.3693
Bi2Te2WO10
data_[Bi8Te8W4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.6864] _cell_length_b [5.7077] _cell_length_c [12.4814] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2386] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Bi2Te2WO10] _chemical_formula_sum '[Bi8 Te8 W4 O40]' _cell_volume [903.5757] _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 [ Bi Bi0 8 0.0910 0.2419 0.0433 1 Te Te1 8 0.1907 0.2669 0.3591 1 W W2 4 0.0000 0.1765 0.7500 1 O O3 8 0.0008 0.0925 0.9010 1 O O4 8 0.0752 0.3958 0.4386 1 O O5 8 0.1109 0.3765 0.7440 1 O O6 8 0.1148 0.1128 0.2448 1 O O7 8 0.2171 0.0003 0.4512 1 ]
mp-559837
0.0
0.0
MnSbS2Br
data_[Mn4Sb4S8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7257] _cell_length_b [3.8627] _cell_length_c [9.5990] _cell_angle_alpha [90.0000] _cell_angle_beta [91.4592] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MnSbS2Br] _chemical_formula_sum '[Mn4 Sb4 S8 Br4]' _cell_volume [471.6856] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.2104 0.5000 0.8094 1 S S3 4 0.0745 0.0000 0.7576 1 S S4 4 0.1379 0.5000 0.0505 1 Br Br5 4 0.1327 0.5000 0.4308 1 ]
mp-554061
19.035
0.5811
BaPbO3
data_[Ba4Pb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.0603] _cell_length_b [8.5613] _cell_length_c [6.1391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [BaPbO3] _chemical_formula_sum '[Ba4 Pb4 O12]' _cell_volume [318.5194] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.2500 0.0037 1 Pb Pb1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2500 0.0343 0.2500 1 O O3 4 0.0000 0.2500 0.5623 1 ]
mp-22230
2.584
0.0789
SiI3
data_[Si8I24] 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 [Pnma] _cell_length_a [14.0842] _cell_length_b [12.8061] _cell_length_c [8.0900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SiI3] _chemical_formula_sum '[Si8 I24]' _cell_volume [1459.1381] _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 0.1048 0.7500 0.2246 1 Si Si1 4 0.1481 0.7500 0.9443 1 I I2 8 0.0118 0.5922 0.2760 1 I I3 8 0.2416 0.5933 0.8869 1 I I4 4 0.0016 0.7500 0.7817 1 I I5 4 0.2487 0.7500 0.3923 1 ]
mp-29109
0.091
0.0028
Bi3BrO4
data_[Bi12Br4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [5.7306] _cell_length_b [19.0560] _cell_length_c [5.7449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [52] _chemical_formula_structural [Bi3BrO4] _chemical_formula_sum '[Bi12 Br4 O16]' _cell_volume [627.3529] _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 [ Bi Bi0 8 0.2073 0.6412 0.7073 1 Bi Bi1 4 0.2500 0.0000 0.2928 1 Br Br2 4 0.2350 0.7500 0.2500 1 O O3 8 0.0112 0.0885 0.9603 1 O O4 8 0.0713 0.5644 0.9355 1 ]
mp-29447
1.167
0.0356
P2Rh
data_[P8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7614] _cell_length_b [5.8032] _cell_length_c [5.8539] _cell_angle_alpha [90.0000] _cell_angle_beta [112.3585] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [P2Rh] _chemical_formula_sum '[P8 Rh4]' _cell_volume [181.0097] _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 [ P P0 4 0.1602 0.6196 0.3668 1 P P1 4 0.3343 0.1221 0.6873 1 Rh Rh2 4 0.2721 0.0017 0.2898 1 ]
mp-15953
15.301
0.4671
CsTaGeS5
data_[Cs2Ta2Ge2S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0624] _cell_length_b [7.4860] _cell_length_c [9.5404] _cell_angle_alpha [67.3480] _cell_angle_beta [77.4816] _cell_angle_gamma [74.8419] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CsTaGeS5] _chemical_formula_sum '[Cs2 Ta2 Ge2 S10]' _cell_volume [445.4665] _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 2 0.3947 0.6487 0.6877 1 Ta Ta1 2 0.2398 0.0280 0.0043 1 Ge Ge2 2 0.0228 0.2976 0.6276 1 S S3 2 0.0700 0.7608 0.0136 1 S S4 2 0.0768 0.3905 0.3664 1 S S5 2 0.2108 0.8803 0.2890 1 S S6 2 0.3092 0.1384 0.7137 1 S S7 2 0.4380 0.2163 0.0311 1 ]
mp-865606
26.431
0.8069
Co3Se4(ClO5)2
data_[Co6Se8Cl4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5174] _cell_length_b [14.0631] _cell_length_c [5.9396] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1946] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Co3Se4(ClO5)2] _chemical_formula_sum '[Co6 Se8 Cl4 O20]' _cell_volume [596.5319] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.1282 0.5000 1 Co Co1 2 0.0000 0.0000 0.0000 1 Se Se2 8 0.1564 0.3397 0.7755 1 Cl Cl3 4 0.2027 0.0000 0.7475 1 O O4 8 0.1386 0.8920 0.2370 1 O O5 8 0.1864 0.2246 0.7136 1 O O6 4 0.0000 0.3894 0.5000 1 ]
mp-1105151
0.0
0.0
CuBr
data_[Cu2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8540] _cell_length_b [3.8540] _cell_length_c [6.0448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CuBr] _chemical_formula_sum '[Cu2 Br2]' _cell_volume [89.7837] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.0000 1 Br Br1 2 0.0000 0.5000 0.7358 1 ]
mp-22917
18.049
0.551
PdCl2
data_[Pd2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [3.8023] _cell_length_b [11.5018] _cell_length_c [3.3806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [PdCl2] _chemical_formula_sum '[Pd2 Cl4]' _cell_volume [147.8422] _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 [ Pd Pd0 2 0.0000 0.0000 0.5000 1 Cl Cl1 4 0.1398 0.8705 0.0000 1 ]
mp-569008
3.919
0.1196
Li2Co(WO4)2
data_[Li2Co1W2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0430] _cell_length_b [5.6864] _cell_length_c [5.9338] _cell_angle_alpha [70.8410] _cell_angle_beta [88.7387] _cell_angle_gamma [64.0235] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2Co(WO4)2] _chemical_formula_sum '[Li2 Co1 W2 O8]' _cell_volume [143.0042] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0416 0.9189 0.7491 1 Co Co1 1 0.5000 0.0000 0.0000 1 W W2 2 0.2679 0.4749 0.3382 1 O O3 2 0.1698 0.2783 0.6672 1 O O4 2 0.2461 0.2458 0.1942 1 O O5 2 0.2733 0.7613 0.0772 1 O O6 2 0.3175 0.7190 0.5436 1 ]
mp-552307
0.006
0.0002
NaNb3O8
data_[Na2Nb6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.8106] _cell_length_b [8.8545] _cell_length_c [10.2759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [NaNb3O8] _chemical_formula_sum '[Na2 Nb6 O16]' _cell_volume [346.7180] _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 0.5000 0.0705 1 Nb Nb1 4 0.0000 0.3061 0.7523 1 Nb Nb2 2 0.0000 0.0000 0.4806 1 O O3 4 0.0000 0.1583 0.5950 1 O O4 4 0.0000 0.1603 0.3024 1 O O5 4 0.0000 0.1698 0.8790 1 O O6 2 0.0000 0.5000 0.5787 1 O O7 2 0.0000 0.5000 0.8477 1 ]
mp-623854
0.002
0.0001
LiSbS2
data_[Li18Sb18S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [13.9603] _cell_length_b [13.9603] _cell_length_c [9.3291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [LiSbS2] _chemical_formula_sum '[Li18 Sb18 S36]' _cell_volume [1574.5590] _cell_formula_units_Z [18] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 18 0.0136 0.5901 0.6756 1 Sb Sb1 18 0.0524 0.1732 0.3204 1 S S2 18 0.0050 0.4257 0.8374 1 S S3 18 0.0483 0.1776 0.8156 1 ]
mp-14591
15.174
0.4632
BaGeS3
data_[Ba8Ge8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [15.5562] _cell_length_b [5.8042] _cell_length_c [13.4896] _cell_angle_alpha [90.0000] _cell_angle_beta [115.4264] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [BaGeS3] _chemical_formula_sum '[Ba8 Ge8 S24]' _cell_volume [1100.0028] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1359 0.7412 0.6056 1 Ba Ba1 4 0.3636 0.2469 0.9697 1 Ge Ge2 4 0.0746 0.1563 0.8069 1 Ge Ge3 4 0.4257 0.6594 0.2337 1 S S4 4 0.0740 0.7376 0.3134 1 S S5 4 0.1002 0.2486 0.9736 1 S S6 4 0.1784 0.2377 0.7447 1 S S7 4 0.3225 0.7426 0.0686 1 S S8 4 0.4007 0.7498 0.3757 1 S S9 4 0.4255 0.2347 0.7391 1 ]
mp-1195469
0.897
0.0274
CrH18I7N6
data_[Cr2H36I14N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9434] _cell_length_b [8.0989] _cell_length_c [10.0412] _cell_angle_alpha [90.0000] _cell_angle_beta [122.9101] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrH18I7N6] _chemical_formula_sum '[Cr2 H36 I14 N12]' _cell_volume [1088.4871] _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 [ Cr Cr0 2 0.0000 0.5000 0.5000 1 H H1 8 0.0187 0.2626 0.3322 1 H H2 8 0.0795 0.2204 0.6608 1 H H3 8 0.0878 0.3586 0.7871 1 H H4 8 0.1636 0.3990 0.5095 1 H H5 4 0.1988 0.5000 0.6744 1 I I6 4 0.1026 0.5000 0.1292 1 I I7 4 0.1635 0.0000 0.5460 1 I I8 4 0.1872 0.0000 0.0089 1 I I9 2 0.0000 0.0000 0.0000 1 N N10 8 0.0415 0.3165 0.6727 1 N N11 4 0.1468 0.5000 0.5535 1 ]
mp-758907
12.75
0.3892
Ag2GePbS4
data_[Ag8Ge4Pb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [10.1797] _cell_length_b [10.3841] _cell_length_c [6.9007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [Ag2GePbS4] _chemical_formula_sum '[Ag8 Ge4 Pb4 S16]' _cell_volume [729.4510] _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 [ Ag Ag0 8 0.0991 0.3833 0.9724 1 Ge Ge1 4 0.2500 0.2018 0.5254 1 Pb Pb2 4 0.0000 0.0000 0.9871 1 S S3 8 0.0691 0.1982 0.7082 1 S S4 4 0.2500 0.0397 0.3152 1 S S5 4 0.2500 0.3829 0.3562 1 ]
mp-861942
12.257
0.3742
TlF3
data_[Tl4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9332] _cell_length_b [7.0065] _cell_length_c [4.8001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TlF3] _chemical_formula_sum '[Tl4 F12]' _cell_volume [199.5429] _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 0.1298 0.7500 0.5402 1 F F1 8 0.1636 0.0667 0.3424 1 F F2 4 0.0337 0.2500 0.8721 1 ]
mp-2632
3.52
0.1075
CrCl3
data_[Cr4Cl12] 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 [C2/m] _cell_length_a [6.0001] _cell_length_b [10.3831] _cell_length_c [6.2900] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4933] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrCl3] _chemical_formula_sum '[Cr4 Cl12]' _cell_volume [373.7380] _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 0.1667 0.5000 1 Cl Cl1 8 0.2481 0.3220 0.7224 1 Cl Cl2 4 0.2135 0.0000 0.7234 1 ]
mp-27630
6.034
0.1842
Te8RuCl2
data_[Te32Ru4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3427] _cell_length_b [14.6804] _cell_length_c [10.7015] _cell_angle_alpha [90.0000] _cell_angle_beta [113.3076] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Te8RuCl2] _chemical_formula_sum '[Te32 Ru4 Cl8]' _cell_volume [1347.9829] _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 [ Te Te0 8 0.0619 0.1532 0.1466 1 Te Te1 8 0.1313 0.1125 0.7109 1 Te Te2 8 0.1509 0.3587 0.6323 1 Te Te3 8 0.2297 0.4811 0.0290 1 Ru Ru4 4 0.0000 0.0000 0.0000 1 Cl Cl5 4 0.0000 0.4080 0.2500 1 Cl Cl6 4 0.2500 0.2500 0.0000 1 ]
mp-1191663
16.277
0.4969
Na2Pd(NO3)4
data_[Na4Pd2N8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [7.2390] _cell_length_b [7.9650] _cell_length_c [9.1597] _cell_angle_alpha [90.0000] _cell_angle_beta [91.7668] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2Pd(NO3)4] _chemical_formula_sum '[Na4 Pd2 N8 O24]' _cell_volume [527.8776] _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 0.2231 0.5636 0.1179 1 Pd Pd1 2 0.5000 0.0000 0.0000 1 N N2 4 0.1828 0.2129 0.9356 1 N N3 4 0.3543 0.6051 0.7772 1 O O4 4 0.0875 0.1574 0.4523 1 O O5 4 0.1520 0.1068 0.8392 1 O O6 4 0.2580 0.6944 0.8563 1 O O7 4 0.3224 0.1950 0.0304 1 O O8 4 0.3530 0.6474 0.6371 1 O O9 4 0.4477 0.0170 0.3210 1 ]
mp-560120
0.156
0.0048
NaCr3O8
data_[Na2Cr6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.7128] _cell_length_b [5.5492] _cell_length_c [7.0282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0987] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaCr3O8] _chemical_formula_sum '[Na2 Cr6 O16]' _cell_volume [339.8051] _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 0.5000 1 Cr Cr1 4 0.1427 0.5000 0.2243 1 Cr Cr2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0326 0.2477 0.2045 1 O O4 4 0.2217 0.5000 0.4323 1 O O5 4 0.2237 0.0000 0.9437 1 ]
mp-19280
3.581
0.1093
Cs2Sb2Pd
data_[Cs8Sb8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.6938] _cell_length_b [15.2553] _cell_length_c [6.8399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Cs2Sb2Pd] _chemical_formula_sum '[Cs8 Sb8 Pd4]' _cell_volume [802.8035] _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 0.1999 0.7500 1 Cs Cs1 4 0.0000 0.4003 0.2500 1 Sb Sb2 8 0.1815 0.0990 0.2500 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
mp-1078965
24.002
0.7327
ZrSe3
data_[Zr2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.4804] _cell_length_b [3.7799] _cell_length_c [9.7117] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6071] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ZrSe3] _chemical_formula_sum '[Zr2 Se6]' _cell_volume [199.4116] _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 0.2855 0.2500 0.6532 1 Se Se1 2 0.1136 0.7500 0.8242 1 Se Se2 2 0.2378 0.7500 0.4473 1 Se Se3 2 0.4591 0.2500 0.1784 1 ]
mp-1683
17.76
0.5422
NbSeI3
data_[Nb8Se8I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.3092] _cell_length_b [14.5925] _cell_length_c [13.8320] _cell_angle_alpha [90.0000] _cell_angle_beta [99.0500] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NbSeI3] _chemical_formula_sum '[Nb8 Se8 I24]' _cell_volume [1456.9465] _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 [ Nb Nb0 8 0.0679 0.0605 0.6564 1 Se Se1 8 0.1485 0.8128 0.2947 1 I I2 8 0.1329 0.3573 0.4096 1 I I3 8 0.1516 0.0980 0.0333 1 I I4 8 0.2496 0.0515 0.3064 1 ]
mp-541817
24.951
0.7617
KNO2
data_[K2N2O4] 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 [Cm] _cell_length_a [6.8546] _cell_length_b [5.7087] _cell_length_c [4.0909] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1397] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KNO2] _chemical_formula_sum '[K2 N2 O4]' _cell_volume [143.7071] _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 0.4916 0.5000 0.9628 1 N N1 2 0.0115 0.5000 0.5480 1 O O2 4 0.4143 0.1870 0.3977 1 ]
mp-34857
0.0
0.0
Rb5(CoO2)2
data_[Rb10Co4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9724] _cell_length_b [9.2280] _cell_length_c [9.5658] _cell_angle_alpha [61.5749] _cell_angle_beta [89.7366] _cell_angle_gamma [71.2837] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Rb5(CoO2)2] _chemical_formula_sum '[Rb10 Co4 O8]' _cell_volume [504.4789] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0949 0.1700 0.2210 1 Rb Rb1 2 0.1017 0.5619 0.2216 1 Rb Rb2 2 0.2668 0.9510 0.9771 1 Rb Rb3 2 0.3786 0.8338 0.6143 1 Rb Rb4 2 0.3793 0.3574 0.6334 1 Co Co5 2 0.0144 0.2089 0.5769 1 Co Co6 2 0.3904 0.4195 0.9703 1 O O7 2 0.1894 0.7984 0.3134 1 O O8 2 0.2298 0.2071 0.4800 1 O O9 2 0.3095 0.2647 0.9552 1 O O10 2 0.3220 0.6408 0.9521 1 ]
mp-541389
4.589
0.1401
K2PtBr6
data_[K8Pt4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.3680] _cell_length_b [10.3680] _cell_length_c [10.3680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2PtBr6] _chemical_formula_sum '[K8 Pt4 Br24]' _cell_volume [1114.5202] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 Br Br2 24 0.0000 0.0000 0.2395 1 ]
mp-27691
9.914
0.3026
AsI3
data_[As6I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.3845] _cell_length_b [7.3845] _cell_length_c [21.6118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [AsI3] _chemical_formula_sum '[As6 I18]' _cell_volume [1020.6171] _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 [ As As0 6 0.0000 0.0000 0.1901 1 I I1 18 0.0060 0.6907 0.7510 1 ]
mp-23218
4.813
0.1469
Ca6GaN5
data_[Ca12Ga2N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [6.3013] _cell_length_b [6.3013] _cell_length_c [12.1681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Ca6GaN5] _chemical_formula_sum '[Ca12 Ga2 N10]' _cell_volume [418.4204] _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 12 0.0000 0.4093 0.6228 1 Ga Ga1 2 0.0000 0.0000 0.2500 1 N N2 6 0.0000 0.2964 0.2500 1 N N3 4 0.3333 0.6667 0.0000 1 ]
mp-17875
14.648
0.4472
Rb2CoCl4
data_[Rb8Co4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.3240] _cell_length_b [7.1609] _cell_length_c [12.7251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Rb2CoCl4] _chemical_formula_sum '[Rb8 Co4 Cl16]' _cell_volume [849.6274] _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 0.0177 0.2500 0.1749 1 Rb Rb1 4 0.1315 0.7500 0.4161 1 Co Co2 4 0.2280 0.7500 0.0755 1 Cl Cl3 8 0.1772 0.5035 0.6522 1 Cl Cl4 4 0.0123 0.2500 0.9114 1 Cl Cl5 4 0.1842 0.2500 0.4100 1 ]
mp-23076
0.001
0.0
Ba2GaBiS5
data_[Ba8Ga4Bi4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.3769] _cell_length_b [9.0088] _cell_length_c [9.0808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba2GaBiS5] _chemical_formula_sum '[Ba8 Ga4 Bi4 S20]' _cell_volume [1012.5077] _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 0.1772 0.5085 0.8836 1 Ga Ga1 4 0.0953 0.2500 0.1721 1 Bi Bi2 4 0.0183 0.2500 0.5365 1 S S3 8 0.0555 0.0500 0.3249 1 S S4 4 0.0060 0.7500 0.0320 1 S S5 4 0.2149 0.2500 0.6278 1 S S6 4 0.2252 0.7500 0.6202 1 ]
mp-1201906
2.974
0.0908
Nb4Te9I4O
data_[Nb16Te36I16O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [23.1187] _cell_length_b [6.3085] _cell_length_c [20.8900] _cell_angle_alpha [90.0000] _cell_angle_beta [122.5009] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nb4Te9I4O] _chemical_formula_sum '[Nb16 Te36 I16 O4]' _cell_volume [2569.5076] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.0607 0.0561 0.3537 1 Nb Nb1 8 0.0778 0.2974 0.2362 1 Te Te2 8 0.0240 0.3545 0.4270 1 Te Te3 8 0.0544 0.0062 0.6270 1 Te Te4 8 0.1676 0.3557 0.4012 1 Te Te5 8 0.1747 0.0056 0.8327 1 Te Te6 4 0.0000 0.3043 0.7500 1 I I7 8 0.1372 0.1981 0.9863 1 I I8 8 0.1681 0.4397 0.7197 1 O O9 4 0.0000 0.2404 0.2500 1 ]
mp-558408
20.191
0.6164
Cs2SeCl6
data_[Cs8Se4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.4007] _cell_length_b [10.4007] _cell_length_c [10.4007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2SeCl6] _chemical_formula_sum '[Cs8 Se4 Cl24]' _cell_volume [1125.0944] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Se Se1 4 0.0000 0.0000 0.0000 1 Cl Cl2 24 0.0000 0.0000 0.2329 1 ]
mp-27830
0.71
0.0217
RuO4
data_[Ru8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [8.4668] _cell_length_b [8.4668] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [218] _chemical_formula_structural [RuO4] _chemical_formula_sum '[Ru8 O32]' _cell_volume [606.9474] _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 [ Ru Ru0 6 0.0000 0.2500 0.5000 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 O O2 24 0.1153 0.3647 0.6154 1 O O3 8 0.1152 0.1152 0.8848 1 ]
mp-554791
1.116
0.0341
Si2Os
data_[Si32Os16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [10.1786] _cell_length_b [8.1088] _cell_length_c [8.2229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Si2Os] _chemical_formula_sum '[Si32 Os16]' _cell_volume [678.6927] _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 [ Si Si0 16 0.1270 0.4482 0.2248 1 Si Si1 16 0.1279 0.2227 0.4423 1 Os Os2 8 0.0000 0.1892 0.1829 1 Os Os3 8 0.2159 0.0000 0.0000 1 ]
mp-17123
13.181
0.4024
Sr3As4
data_[Sr24As32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [14.9377] _cell_length_b [17.9835] _cell_length_c [6.0194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Sr3As4] _chemical_formula_sum '[Sr24 As32]' _cell_volume [1617.0143] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 16 0.0023 0.3328 0.7756 1 Sr Sr1 8 0.0000 0.0000 0.7481 1 As As2 16 0.0856 0.0020 0.2485 1 As As3 16 0.0860 0.1705 0.7672 1 ]
mp-15339
26.237
0.8009
MgCu2SiSe4
data_[Mg2Cu4Si2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [8.0115] _cell_length_b [6.8521] _cell_length_c [6.5624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [MgCu2SiSe4] _chemical_formula_sum '[Mg2 Cu4 Si2 Se8]' _cell_volume [360.2457] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.3464 0.4946 1 Cu Cu1 4 0.2469 0.1785 0.0068 1 Si Si2 2 0.0000 0.6765 0.9980 1 Se Se3 4 0.2320 0.8421 0.8750 1 Se Se4 2 0.0000 0.3538 0.8921 1 Se Se5 2 0.0000 0.6959 0.3515 1 ]
mp-1188827
22.772
0.6952
SrTiO3
data_[Sr1Ti1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9127] _cell_length_b [3.9127] _cell_length_c [3.9127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrTiO3] _chemical_formula_sum '[Sr1 Ti1 O3]' _cell_volume [59.9005] _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 [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
mp-5229
1.171
0.0357
Ga2NiCl8
data_[Ga8Ni4Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.0165] _cell_length_b [7.8549] _cell_length_c [11.6157] _cell_angle_alpha [90.0000] _cell_angle_beta [130.6462] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ga2NiCl8] _chemical_formula_sum '[Ga8 Ni4 Cl32]' _cell_volume [1178.0100] _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 [ Ga Ga0 8 0.0840 0.7561 0.0334 1 Ni Ni1 4 0.0000 0.0019 0.2500 1 Cl Cl2 8 0.0723 0.2162 0.1936 1 Cl Cl3 8 0.0836 0.2272 0.7227 1 Cl Cl4 8 0.1506 0.0127 0.5147 1 Cl Cl5 8 0.1582 0.4751 0.5560 1 ]
mp-580999
6.144
0.1876
RbAu3Se2
data_[Rb1Au3Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.2271] _cell_length_b [6.2271] _cell_length_c [5.3038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [RbAu3Se2] _chemical_formula_sum '[Rb1 Au3 Se2]' _cell_volume [178.1106] _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 0.0000 0.0000 0.5000 1 Au Au1 3 0.0000 0.5000 0.0000 1 Se Se2 2 0.3333 0.6667 0.6837 1 ]
mp-9385
5.781
0.1765
SrMnO3
data_[Sr4Mn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.4523] _cell_length_b [5.4523] _cell_length_c [9.0932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [SrMnO3] _chemical_formula_sum '[Sr4 Mn4 O12]' _cell_volume [234.1049] _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 [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Sr Sr1 2 0.3333 0.6667 0.2500 1 Mn Mn2 4 0.3333 0.6667 0.8857 1 O O3 6 0.0000 0.5000 0.0000 1 O O4 6 0.1811 0.3622 0.7500 1 ]
mp-19001
8.563
0.2614
Ba2GaBiTe5
data_[Ba8Ga4Bi4Te20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.7119] _cell_length_b [9.8022] _cell_length_c [10.0497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba2GaBiTe5] _chemical_formula_sum '[Ba8 Ga4 Bi4 Te20]' _cell_volume [1350.7541] _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 0.1744 0.5073 0.8819 1 Ga Ga1 4 0.1012 0.2500 0.1656 1 Bi Bi2 4 0.0274 0.2500 0.5240 1 Te Te3 8 0.0632 0.0329 0.3209 1 Te Te4 4 0.0084 0.7500 0.0448 1 Te Te5 4 0.2108 0.7500 0.6074 1 Te Te6 4 0.2287 0.2500 0.6266 1 ]
mp-1202829
29.663
0.9055
RbLiCrO4
data_[Rb2Li2Cr2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [5.3387] _cell_length_b [5.3387] _cell_length_c [9.1341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [159] _chemical_formula_structural [RbLiCrO4] _chemical_formula_sum '[Rb2 Li2 Cr2 O8]' _cell_volume [225.4560] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.4949 1 Li Li1 2 0.3333 0.6667 0.1804 1 Cr Cr2 2 0.3333 0.6667 0.7915 1 O O3 6 0.0360 0.6554 0.7344 1 O O4 2 0.3333 0.6667 0.9715 1 ]
mp-18741
0.0
0.0
As(IF2)3
data_[As2I6F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8391] _cell_length_b [8.0131] _cell_length_c [10.4352] _cell_angle_alpha [90.1752] _cell_angle_beta [102.2798] _cell_angle_gamma [100.3735] _symmetry_Int_Tables_number [2] _chemical_formula_structural [As(IF2)3] _chemical_formula_sum '[As2 I6 F12]' _cell_volume [468.8517] _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 [ As As0 2 0.4438 0.2272 0.1906 1 I I1 2 0.0896 0.6218 0.1706 1 I I2 2 0.1953 0.1689 0.7844 1 I I3 2 0.2318 0.2348 0.5363 1 F F4 2 0.2091 0.1242 0.0668 1 F F5 2 0.2303 0.2579 0.2815 1 F F6 2 0.3312 0.6706 0.6837 1 F F7 2 0.3536 0.8056 0.9021 1 F F8 2 0.4144 0.4221 0.1184 1 F F9 2 0.4625 0.0323 0.2642 1 ]
mp-27445
12.44
0.3798
Rb2Cr2O7
data_[Rb4Cr4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.3910] _cell_length_b [7.5662] _cell_length_c [7.8184] _cell_angle_alpha [109.7914] _cell_angle_beta [91.2642] _cell_angle_gamma [108.6815] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Rb2Cr2O7] _chemical_formula_sum '[Rb4 Cr4 O14]' _cell_volume [385.5178] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.1886 0.4105 0.2534 1 Rb Rb1 2 0.3848 0.9913 0.7475 1 Cr Cr2 2 0.0813 0.8764 0.2238 1 Cr Cr3 2 0.2999 0.4776 0.7551 1 O O4 2 0.0219 0.0644 0.3407 1 O O5 2 0.1307 0.3413 0.8631 1 O O6 2 0.1743 0.9150 0.0486 1 O O7 2 0.1888 0.5650 0.6411 1 O O8 2 0.2346 0.8411 0.3486 1 O O9 2 0.3991 0.3348 0.6181 1 O O10 2 0.4656 0.6617 0.9111 1 ]
mp-557144
0.03
0.0009
BP(IBr)3
data_[B4P4I12Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.6394] _cell_length_b [11.9998] _cell_length_c [7.9649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BP(IBr)3] _chemical_formula_sum '[B4 P4 I12 Br12]' _cell_volume [1303.6189] _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 [ B B0 4 0.1056 0.2500 0.7501 1 P P1 4 0.1404 0.2500 0.4991 1 I I2 8 0.2363 0.0870 0.4199 1 I I3 4 0.0051 0.7500 0.6779 1 Br Br4 8 0.0291 0.1102 0.7828 1 Br Br5 4 0.2356 0.2500 0.8655 1 ]
mp-567433
3.887
0.1187
Rb2Nb3Cl7O5
data_[Rb8Nb12Cl28O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.2829] _cell_length_b [9.0367] _cell_length_c [11.3240] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1571] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Rb2Nb3Cl7O5] _chemical_formula_sum '[Rb8 Nb12 Cl28 O20]' _cell_volume [1649.3886] _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 0.2023 0.0400 0.3561 1 Nb Nb1 8 0.0025 0.2114 0.9736 1 Nb Nb2 4 0.0000 0.4653 0.2500 1 Cl Cl3 8 0.1487 0.4295 0.3309 1 Cl Cl4 8 0.1492 0.2109 0.6250 1 Cl Cl5 8 0.1530 0.2096 0.0422 1 Cl Cl6 4 0.0000 0.0930 0.7500 1 O O7 8 0.0013 0.2878 0.1209 1 O O8 8 0.0015 0.3976 0.8744 1 O O9 4 0.0000 0.0000 0.0000 1 ]
mp-558393
1.135
0.0346
NaFeO2
data_[Na4Fe4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [5.6552] _cell_length_b [5.6552] _cell_length_c [7.2787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [92] _chemical_formula_structural [NaFeO2] _chemical_formula_sum '[Na4 Fe4 O8]' _cell_volume [232.7862] _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 0.1975 0.1975 0.5000 1 Fe Fe1 4 0.1868 0.1868 0.0000 1 O O2 8 0.1456 0.7782 0.4627 1 ]
mp-21880
0.005
0.0002
Ba2CoO4
data_[Ba8Co4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.6800] _cell_length_b [5.8875] _cell_length_c [10.5078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba2CoO4] _chemical_formula_sum '[Ba8 Co4 O16]' _cell_volume [475.1155] _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 0.0111 0.2500 0.1887 1 Ba Ba1 4 0.1475 0.7500 0.4209 1 Co Co2 4 0.2250 0.7500 0.0780 1 O O3 8 0.1837 0.0023 0.6494 1 O O4 4 0.0066 0.2500 0.9154 1 O O5 4 0.1895 0.2500 0.4172 1 ]
mp-17478
1.38
0.0421
Cs3Ru2Cl9
data_[Cs6Ru4Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.3240] _cell_length_b [7.3240] _cell_length_c [17.7342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Cs3Ru2Cl9] _chemical_formula_sum '[Cs6 Ru4 Cl18]' _cell_volume [823.8378] _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 0.3333 0.6667 0.0721 1 Cs Cs1 2 0.0000 0.0000 0.2500 1 Ru Ru2 4 0.3333 0.6667 0.8248 1 Cl Cl3 12 0.1825 0.3650 0.5983 1 Cl Cl4 6 0.0184 0.5092 0.7500 1 ]
mp-541646
2.571
0.0785
Cs2Ge2S5
data_[Cs16Ge16S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.9486] _cell_length_b [16.0578] _cell_length_c [9.5735] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2613] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Cs2Ge2S5] _chemical_formula_sum '[Cs16 Ge16 S40]' _cell_volume [2365.3129] _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 [ Cs Cs0 8 0.1328 0.0739 0.1374 1 Cs Cs1 8 0.1542 0.3648 0.3686 1 Ge Ge2 8 0.0642 0.2050 0.6196 1 Ge Ge3 8 0.1023 0.3676 0.8943 1 S S4 8 0.0395 0.2833 0.0266 1 S S5 8 0.1167 0.1299 0.4803 1 S S6 8 0.1667 0.2855 0.7599 1 S S7 8 0.1983 0.4404 0.0375 1 S S8 4 0.0000 0.1210 0.7500 1 S S9 4 0.0000 0.4481 0.7500 1 ]
mp-572598
0.921
0.0281
Na5InS4
data_[Na10In2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [6.7616] _cell_length_b [8.7525] _cell_length_c [7.8122] _cell_angle_alpha [90.0000] _cell_angle_beta [91.0340] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Na5InS4] _chemical_formula_sum '[Na10 In2 S8]' _cell_volume [462.2533] _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 0.3436 0.0204 0.3348 1 Na Na1 2 0.0000 0.0000 0.0000 1 Na Na2 2 0.0253 0.7500 0.4714 1 Na Na3 2 0.3310 0.7500 0.8391 1 In In4 2 0.3607 0.2500 0.8239 1 S S5 4 0.2333 0.0184 0.6717 1 S S6 2 0.2402 0.2500 0.1209 1 S S7 2 0.2712 0.7500 0.1785 1 ]
mp-29376
4.02
0.1227
KCr5S8
data_[K2Cr10S16] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.9809] _cell_length_b [3.4935] _cell_length_c [8.7044] _cell_angle_alpha [90.0000] _cell_angle_beta [105.4523] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KCr5S8] _chemical_formula_sum '[K2 Cr10 S16]' _cell_volume [527.0209] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.5000 1 Cr Cr1 4 0.1580 0.5000 0.9715 1 Cr Cr2 4 0.2042 0.5000 0.3351 1 Cr Cr3 2 0.0000 0.0000 0.0000 1 S S4 4 0.0770 0.5000 0.1475 1 S S5 4 0.0840 0.0000 0.8250 1 S S6 4 0.1709 0.0000 0.4870 1 S S7 4 0.2374 0.0000 0.1553 1 ]
mp-12178
19.569
0.5974
ZrP2S7
data_[Zr16P32S112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [8.9601] _cell_length_b [15.0121] _cell_length_c [29.9649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [ZrP2S7] _chemical_formula_sum '[Zr16 P32 S112]' _cell_volume [4030.5991] _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 [ Zr Zr0 16 0.0000 0.0000 0.1110 1 P P1 32 0.0011 0.1917 0.0573 1 S S2 32 0.0245 0.2174 0.6058 1 S S3 32 0.0537 0.1217 0.1777 1 S S4 32 0.1011 0.1565 0.3014 1 S S5 16 0.0000 0.2267 0.5000 1 ]
mp-31014
8.128
0.2481
Cs3Cu2Br5
data_[Cs12Cu8Br20] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.6831] _cell_length_b [11.0157] _cell_length_c [13.6225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Cs3Cu2Br5] _chemical_formula_sum '[Cs12 Cu8 Br20]' _cell_volume [1453.0632] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.0468 0.5119 0.6775 1 Cs Cs1 4 0.0968 0.2500 0.9521 1 Cu Cu2 4 0.2072 0.2500 0.5472 1 Cu Cu3 4 0.2457 0.7500 0.8693 1 Br Br4 8 0.1920 0.5629 0.9484 1 Br Br5 4 0.0340 0.7500 0.4879 1 Br Br6 4 0.1677 0.2500 0.2085 1 Br Br7 4 0.2032 0.7500 0.2099 1 ]
mp-582423
2.455
0.0749
Na3P11
data_[Na12P44] 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 [Pbcn] _cell_length_a [9.8080] _cell_length_b [12.4508] _cell_length_c [10.4483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Na3P11] _chemical_formula_sum '[Na12 P44]' _cell_volume [1275.9125] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2439 0.0046 0.9221 1 Na Na1 4 0.0000 0.2535 0.2500 1 P P2 8 0.0192 0.1458 0.9935 1 P P3 8 0.0851 0.3880 0.6178 1 P P4 8 0.0880 0.1134 0.6842 1 P P5 8 0.1008 0.2988 0.9338 1 P P6 8 0.1921 0.2671 0.7399 1 P P7 4 0.0000 0.4962 0.2500 1 ]
mp-473
9.414
0.2874
Ba4Na(BiO4)3
data_[Ba8Na2Bi6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.6993] _cell_length_b [8.6993] _cell_length_c [8.6993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Ba4Na(BiO4)3] _chemical_formula_sum '[Ba8 Na2 Bi6 O24]' _cell_volume [658.3491] _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 8 0.2500 0.2500 0.2500 1 Na Na1 2 0.0000 0.0000 0.0000 1 Bi Bi2 6 0.0000 0.0000 0.5000 1 O O3 12 0.0000 0.0000 0.2651 1 O O4 12 0.0000 0.2500 0.5000 1 ]
mp-559352
9.861
0.301
LiAsSe2
data_[Li4As4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [12.4688] _cell_length_b [5.5713] _cell_length_c [5.6274] _cell_angle_alpha [90.0000] _cell_angle_beta [112.8519] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [LiAsSe2] _chemical_formula_sum '[Li4 As4 Se8]' _cell_volume [360.2387] _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 0.4981 0.2367 0.9949 1 As As1 4 0.2146 0.2190 0.1627 1 Se Se2 4 0.0125 0.2380 0.0109 1 Se Se3 4 0.2561 0.2163 0.7662 1 ]
mp-1078724
28.539
0.8712
NaFe(SO4)2
data_[Na2Fe2S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.1763] _cell_length_b [5.2323] _cell_length_c [7.2525] _cell_angle_alpha [90.0000] _cell_angle_beta [91.4446] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaFe(SO4)2] _chemical_formula_sum '[Na2 Fe2 S4 O16]' _cell_volume [310.1687] _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 0.5000 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 S S2 4 0.1422 0.5000 0.7781 1 O O3 8 0.0352 0.2660 0.7981 1 O O4 4 0.2154 0.5000 0.5982 1 O O5 4 0.2370 0.0000 0.0644 1 ]
mp-1102092
1.263
0.0386
TeRhCl
data_[Te4Rh4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.5918] _cell_length_b [3.6824] _cell_length_c [6.6674] _cell_angle_alpha [90.0000] _cell_angle_beta [117.4516] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TeRhCl] _chemical_formula_sum '[Te4 Rh4 Cl4]' _cell_volume [296.1320] _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 [ Te Te0 4 0.1394 0.0000 0.4713 1 Rh Rh1 4 0.2488 0.5000 0.7528 1 Cl Cl2 4 0.1368 0.5000 0.9681 1 ]
mp-22945
23.801
0.7266
K2Te3
data_[K8Te12] 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 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.0423] _cell_length_b [10.2237] _cell_length_c [4.6603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2Te3] _chemical_formula_sum '[K8 Te12]' _cell_volume [764.3436] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1230 0.0289 0.2206 1 Te Te1 4 0.0173 0.2500 0.6908 1 Te Te2 4 0.1229 0.7500 0.6833 1 Te Te3 4 0.2396 0.2500 0.7968 1 ]
mp-7289
16.849
0.5143
SnS2
data_[Sn16S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.4316] _cell_length_b [10.4316] _cell_length_c [10.4316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [SnS2] _chemical_formula_sum '[Sn16 S32]' _cell_volume [1135.1447] _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 [ Sn Sn0 16 0.1250 0.1250 0.1250 1 S S1 32 0.1220 0.3780 0.6220 1 ]
mp-1095397
10.593
0.3234
InCl
data_[In4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3269] _cell_length_b [12.2153] _cell_length_c [4.4337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [InCl] _chemical_formula_sum '[In4 Cl4]' _cell_volume [234.3383] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.3903 0.2500 1 Cl Cl1 4 0.0000 0.1596 0.2500 1 ]
mp-571555
14.641
0.4469
Na5NbO5
data_[Na20Nb4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.2702] _cell_length_b [10.1956] _cell_length_c [9.9978] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6196] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Na5NbO5] _chemical_formula_sum '[Na20 Nb4 O20]' _cell_volume [612.4415] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.1637 0.1595 0.0778 1 Na Na1 8 0.1707 0.3852 0.5499 1 Na Na2 4 0.0000 0.3312 0.2500 1 Nb Nb3 4 0.0000 0.0917 0.7500 1 O O4 8 0.1342 0.1709 0.6170 1 O O5 8 0.2006 0.3924 0.1029 1 O O6 4 0.0000 0.0958 0.2500 1 ]
mp-5477
0.0
0.0
In2Si(AgS3)2
data_[In8Si4Ag8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [12.3398] _cell_length_b [7.3023] _cell_length_c [12.3203] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4089] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [In2Si(AgS3)2] _chemical_formula_sum '[In8 Si4 Ag8 S24]' _cell_volume [1047.0820] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.2389 0.0648 0.7671 1 In In1 4 0.4199 0.0944 0.5694 1 Si Si2 4 0.1721 0.2311 0.0103 1 Ag Ag3 4 0.1005 0.2888 0.4213 1 Ag Ag4 4 0.3961 0.4096 0.2632 1 S S5 4 0.0999 0.2548 0.8275 1 S S6 4 0.1015 0.0021 0.5661 1 S S7 4 0.1244 0.4722 0.0843 1 S S8 4 0.2923 0.2260 0.3818 1 S S9 4 0.3548 0.2394 0.0599 1 S S10 4 0.4095 0.2395 0.7509 1 ]
mp-558407
15.143
0.4623
BaNiF6
data_[Ba3Ni3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3151] _cell_length_b [7.3151] _cell_length_c [6.9754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaNiF6] _chemical_formula_sum '[Ba3 Ni3 F18]' _cell_volume [323.2534] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.5000 1 Ni Ni1 3 0.0000 0.0000 0.0000 1 F F2 18 0.1075 0.5537 0.8189 1 ]
mp-613910
1.866
0.057
Ba2MnMoO6
data_[Ba8Mn4Mo4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3175] _cell_length_b [8.3175] _cell_length_c [8.3175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2MnMoO6] _chemical_formula_sum '[Ba8 Mn4 Mo4 O24]' _cell_volume [575.4144] _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 0.2500 0.2500 0.2500 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2646 1 ]
mp-20399
10.1
0.3083
Li4NCl
data_[Li12N3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6213] _cell_length_b [3.6213] _cell_length_c [19.5769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li4NCl] _chemical_formula_sum '[Li12 N3 Cl3]' _cell_volume [222.3314] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.0975 1 Li Li1 6 0.0000 0.0000 0.3445 1 N N2 3 0.0000 0.0000 0.0000 1 Cl Cl3 3 -0.0000 -0.0000 0.5000 1 ]
mp-29149
5.633
0.172
Y2S2O
data_[Y8S8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2754] _cell_length_b [6.8896] _cell_length_c [6.8649] _cell_angle_alpha [90.0000] _cell_angle_beta [99.5163] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Y2S2O] _chemical_formula_sum '[Y8 S8 O4]' _cell_volume [386.0098] _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 0.1384 0.0542 0.2501 1 Y Y1 4 0.4244 0.6444 0.1785 1 S S2 4 0.0761 0.7230 0.0304 1 S S3 4 0.3193 0.1334 0.9240 1 O O4 4 0.3834 0.5871 0.8504 1 ]
mp-8869
0.657
0.0201
LiMnH6O7
data_[Li2Mn2H12O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [7.7701] _cell_length_b [7.7701] _cell_length_c [5.6500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [LiMnH6O7] _chemical_formula_sum '[Li2 Mn2 H12 O14]' _cell_volume [295.4167] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.2188 1 Mn Mn1 2 0.3333 0.6667 0.0018 1 H H2 12 0.0652 0.3316 0.4573 1 O O3 6 0.1051 0.5526 0.9086 1 O O4 6 0.1217 0.2435 0.4683 1 O O5 2 0.3333 0.6667 0.2865 1 ]
mp-23785
2.351
0.0718
ZnPdF6
data_[Zn3Pd3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.9370] _cell_length_b [4.9370] _cell_length_c [13.6669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [ZnPdF6] _chemical_formula_sum '[Zn3 Pd3 F18]' _cell_volume [288.4841] _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 [ Zn Zn0 3 -0.0000 0.0000 0.5000 1 Pd Pd1 3 0.0000 0.0000 0.0000 1 F F2 18 0.0104 0.3566 0.7487 1 ]
mp-13983
0.253
0.0077
Os(SeBr6)2
data_[Os2Se4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1744] _cell_length_b [11.3965] _cell_length_c [6.6788] _cell_angle_alpha [90.0000] _cell_angle_beta [112.1366] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Os(SeBr6)2] _chemical_formula_sum '[Os2 Se4 Br24]' _cell_volume [999.3567] _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 [ Os Os0 2 0.0000 0.0000 0.0000 1 Se Se1 4 0.2213 0.5000 0.7320 1 Br Br2 8 0.1039 0.1531 0.2533 1 Br Br3 8 0.1289 0.3417 0.7992 1 Br Br4 4 0.1254 0.0000 0.8215 1 Br Br5 4 0.1502 0.5000 0.3475 1 ]
mp-1104676
22.75
0.6945
CsCu2Br3
data_[Cs4Cu8Br12] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [10.1305] _cell_length_b [12.6437] _cell_length_c [5.5367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsCu2Br3] _chemical_formula_sum '[Cs4 Cu8 Br12]' _cell_volume [709.1851] _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 0.3206 0.7500 1 Cu Cu1 8 0.1503 0.0000 0.0000 1 Br Br2 8 0.2206 0.3805 0.2500 1 Br Br3 4 0.0000 0.1178 0.2500 1 ]
mp-23017
7.754
0.2367
CdI2
data_[Cd5I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2894] _cell_length_b [4.2894] _cell_length_c [36.3728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CdI2] _chemical_formula_sum '[Cd5 I10]' _cell_volume [579.5491] _cell_formula_units_Z [5] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.4001 1 Cd Cd1 2 0.3333 0.6667 0.1999 1 Cd Cd2 1 0.0000 0.0000 0.0000 1 I I3 2 0.0000 0.0000 0.2472 1 I I4 2 0.3333 0.6667 0.4473 1 I I5 2 0.3333 0.6667 0.0473 1 I I6 2 0.3333 0.6667 0.6473 1 I I7 2 0.3333 0.6667 0.8474 1 ]
mp-567359
1.43
0.0437
Cs2HgBr4
data_[Cs8Hg4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.3899] _cell_length_b [7.9777] _cell_length_c [14.0920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Cs2HgBr4] _chemical_formula_sum '[Cs8 Hg4 Br16]' _cell_volume [1168.0616] _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 0.0178 0.7500 0.1691 1 Cs Cs1 4 0.1139 0.2500 0.4195 1 Hg Hg2 4 0.2190 0.2500 0.0771 1 Br Br3 8 0.1728 0.0183 0.6527 1 Br Br4 4 0.0310 0.7500 0.9037 1 Br Br5 4 0.1787 0.7500 0.4032 1 ]
mp-619546
0.878
0.0268
SrHg2(ClO)2
data_[Sr4Hg8Cl8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.4540] _cell_length_b [7.1641] _cell_length_c [11.7853] _cell_angle_alpha [90.0000] _cell_angle_beta [122.0936] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SrHg2(ClO)2] _chemical_formula_sum '[Sr4 Hg8 Cl8 O8]' _cell_volume [604.7018] _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 [ Sr Sr0 4 0.3485 0.1236 0.1246 1 Hg Hg1 4 0.1046 0.6698 0.1322 1 Hg Hg2 4 0.2650 0.5633 0.8934 1 Cl Cl3 4 0.0454 0.6000 0.3875 1 Cl Cl4 4 0.4122 0.1810 0.8731 1 O O5 4 0.1734 0.0786 0.5031 1 O O6 4 0.3491 0.6819 0.7702 1 ]
mp-554351
3.191
0.0974
Rb2S5
data_[Rb8S20] 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 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.5974] _cell_length_b [6.8159] _cell_length_c [18.6664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Rb2S5] _chemical_formula_sum '[Rb8 S20]' _cell_volume [839.3706] _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 0.0825 0.2901 0.8244 1 Rb Rb1 4 0.1217 0.0739 0.4921 1 S S2 4 0.0432 0.7936 0.8501 1 S S3 4 0.0566 0.8242 0.1887 1 S S4 4 0.0690 0.0880 0.1337 1 S S5 4 0.0912 0.5768 0.4600 1 S S6 4 0.2469 0.6226 0.1390 1 ]
mp-16911
4.098
0.1251
RbMoIO6
data_[Rb4Mo4I4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [7.8469] _cell_length_b [10.4651] _cell_length_c [7.4992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [RbMoIO6] _chemical_formula_sum '[Rb4 Mo4 I4 O24]' _cell_volume [615.8192] _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 0.0185 0.6184 0.8630 1 Mo Mo1 4 0.0078 0.9713 0.0945 1 I I2 4 0.2214 0.2409 0.9309 1 O O3 4 0.0623 0.0194 0.8385 1 O O4 4 0.0719 0.6571 0.4223 1 O O5 4 0.1316 0.1513 0.5319 1 O O6 4 0.1371 0.1595 0.1336 1 O O7 4 0.2015 0.8909 0.1302 1 O O8 4 0.2212 0.8898 0.5476 1 ]
mp-554787
0.569
0.0174
PtI4
data_[Pt8I32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.9337] _cell_length_b [13.3952] _cell_length_c [15.9144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [PtI4] _chemical_formula_sum '[Pt8 I32]' _cell_volume [1478.1073] _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 [ Pt Pt0 8 0.0947 0.6729 0.8109 1 I I1 8 0.0558 0.2094 0.0688 1 I I2 8 0.0855 0.2154 0.3068 1 I I3 8 0.2213 0.0599 0.6848 1 I I4 8 0.2499 0.0541 0.9273 1 ]
mp-669496
28.992
0.885
Cs3InO3
data_[Cs12In4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2085] _cell_length_b [7.3524] _cell_length_c [11.8347] _cell_angle_alpha [90.0000] _cell_angle_beta [95.4505] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Cs3InO3] _chemical_formula_sum '[Cs12 In4 O12]' _cell_volume [711.0182] _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 0.0483 0.1229 0.6560 1 Cs Cs1 4 0.3488 0.1675 0.4276 1 Cs Cs2 4 0.3744 0.6791 0.3064 1 In In3 4 0.1563 0.5841 0.5669 1 O O4 4 0.0987 0.0528 0.9087 1 O O5 4 0.2459 0.6609 0.0397 1 O O6 4 0.2915 0.0571 0.1919 1 ]
mp-28381
0.854
0.0261
ZnCu2GeS4
data_[Zn2Cu4Ge2S8] 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 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.4030] _cell_length_b [6.4698] _cell_length_c [6.1521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [ZnCu2GeS4] _chemical_formula_sum '[Zn2 Cu4 Ge2 S8]' _cell_volume [294.6598] _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 0.8432 0.4994 1 Cu Cu1 4 0.2464 0.6725 0.0060 1 Ge Ge2 2 0.0000 0.1694 0.0003 1 S S3 4 0.2450 0.3393 0.8759 1 S S4 2 0.0000 0.1782 0.3666 1 S S5 2 0.0000 0.8426 0.8789 1 ]
mp-1105527
26.755
0.8167
WN2
data_[W1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.9164] _cell_length_b [2.9164] _cell_length_c [3.9011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [WN2] _chemical_formula_sum '[W1 N2]' _cell_volume [28.7353] _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 [ W W0 1 0.6667 0.3333 0.5000 1 N N1 2 0.0000 0.0000 0.1818 1 ]
mp-999549
14.911
0.4552
CsHgBr3
data_[Cs12Hg12Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [23.9349] _cell_length_b [8.0801] _cell_length_c [14.5094] _cell_angle_alpha [90.0000] _cell_angle_beta [125.3233] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CsHgBr3] _chemical_formula_sum '[Cs12 Hg12 Br36]' _cell_volume [2289.4795] _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 [ Cs Cs0 8 0.0889 0.2730 0.1806 1 Cs Cs1 4 0.2500 0.2500 0.0000 1 Hg Hg2 8 0.1639 0.7412 0.0776 1 Hg Hg3 4 0.0000 0.2495 0.7500 1 Br Br4 8 0.0763 0.4832 0.9327 1 Br Br5 8 0.0847 0.0223 0.4593 1 Br Br6 8 0.0902 0.2000 0.7145 1 Br Br7 8 0.2445 0.4330 0.7522 1 Br Br8 4 0.2500 0.2500 0.5000 1 ]
mp-1194175
5.616
0.1714
CsS3
data_[Cs4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.7467] _cell_length_b [9.3153] _cell_length_c [11.6516] _cell_angle_alpha [84.9346] _cell_angle_beta [84.6925] _cell_angle_gamma [89.5998] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CsS3] _chemical_formula_sum '[Cs4 S12]' _cell_volume [510.9896] _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 2 0.0444 0.3267 0.9040 1 Cs Cs1 2 0.1069 0.6920 0.6124 1 S S2 2 0.2024 0.0136 0.2100 1 S S3 2 0.3572 0.9644 0.3708 1 S S4 2 0.3688 0.2094 0.6363 1 S S5 2 0.4227 0.6119 0.3296 1 S S6 2 0.4643 0.3475 0.1482 1 S S7 2 0.4858 0.1401 0.1033 1 ]
mp-1188913
7.762
0.2369
Y2Mn2O7
data_[Y16Mn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.9013] _cell_length_b [9.9013] _cell_length_c [9.9013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Y2Mn2O7] _chemical_formula_sum '[Y16 Mn16 O56]' _cell_volume [970.6811] _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 [ Y Y0 16 0.1250 0.1250 0.1250 1 Mn Mn1 16 0.1250 0.1250 0.6250 1 O O2 48 0.0000 0.0000 0.2974 1 O O3 8 0.0000 0.0000 0.0000 1 ]
mp-18831
17.633
0.5383
LiTlO2
data_[Li4Tl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.6359] _cell_length_b [4.6359] _cell_length_c [9.3047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [LiTlO2] _chemical_formula_sum '[Li4 Tl4 O8]' _cell_volume [199.9693] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 O O2 8 0.0000 0.0000 0.2434 1 ]
mp-8179
10.485
0.3201
CdGe(BiO3)2
data_[Cd4Ge4Bi8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [10.5861] _cell_length_b [10.3514] _cell_length_c [5.7090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [CdGe(BiO3)2] _chemical_formula_sum '[Cd4 Ge4 Bi8 O24]' _cell_volume [625.5980] _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 0.0000 0.1139 0.7500 1 Ge Ge1 4 0.0000 0.3464 0.2500 1 Bi Bi2 8 0.2412 0.3926 0.7851 1 O O3 8 0.0785 0.2504 0.4650 1 O O4 8 0.1218 0.4442 0.1250 1 O O5 8 0.1466 0.0296 0.9865 1 ]
mp-555027
2.574
0.0786