Database
stringclasses
1 value
Reduced Formula
stringlengths
1
25
CIF
stringlengths
762
8.74k
Bandgap (eV)
stringlengths
3
6
Energy Above Hull (eV)
stringlengths
3
5
norm_Bandgap (eV)
stringlengths
3
6
norm_Energy Above Hull (eV)
stringlengths
3
6
MP
SiH9C3N2Cl3
data_[Si4H36C12N8Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.6170] _cell_length_b [11.7400] _cell_length_c [10.9239] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3316] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SiH9C3N2Cl3] _chemical_formula_sum '[Si4 H36 C12 N8 Cl12]' _cell_volume [942.0836] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.2776 0.6951 0.2547 1 H H1 4 0.0224 0.1802 0.0432 1 H H2 4 0.0339 0.1095 0.7041 1 H H3 4 0.0727 0.0527 0.1364 1 H H4 4 0.1246 0.0873 0.4180 1 H H5 4 0.1523 0.5800 0.4581 1 H H6 4 0.2216 0.1961 0.6907 1 H H7 4 0.2298 0.1253 0.8362 1 H H8 4 0.2773 0.1167 0.3216 1 H H9 4 0.2836 0.2017 0.4574 1 C C10 4 0.0292 0.6200 0.3976 1 C C11 4 0.1393 0.1693 0.7551 1 C C12 4 0.1925 0.1552 0.3786 1 N N13 4 0.0559 0.2343 0.3043 1 N N14 4 0.0785 0.6768 0.2925 1 Cl Cl15 4 0.2799 0.6250 0.0822 1 Cl Cl16 4 0.3541 0.6374 0.7475 1 Cl Cl17 4 0.4823 0.6158 0.3896 1 ]
4.072
0.213
0.6221
0.1634
MP
TaTeBr9
data_[Ta2Te2Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.3164] _cell_length_b [12.5087] _cell_length_c [10.4768] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6852] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TaTeBr9] _chemical_formula_sum '[Ta2 Te2 Br18]' _cell_volume [931.6033] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.3542 0.7500 0.8541 1 Te Te1 2 0.2420 0.7500 0.4687 1 Br Br2 4 0.0536 0.5976 0.3376 1 Br Br3 4 0.2453 0.6040 0.9737 1 Br Br4 4 0.4469 0.6089 0.6918 1 Br Br5 2 0.0251 0.7500 0.6821 1 Br Br6 2 0.3201 0.2500 0.0149 1 Br Br7 2 0.4902 0.2500 0.6495 1 ]
2.185
0.0
0.4749
0.0
MP
Li5Sb(P2O7)2
data_[Li10Sb2P8O28] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2516] _cell_length_b [8.5768] _cell_length_c [9.8666] _cell_angle_alpha [77.4495] _cell_angle_beta [76.8759] _cell_angle_gamma [68.8119] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li5Sb(P2O7)2] _chemical_formula_sum '[Li10 Sb2 P8 O28]' _cell_volume [551.0146] _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 0.0329 0.4624 0.1411 1 Li Li1 2 0.2475 0.7365 0.9006 1 Li Li2 2 0.3146 0.2517 0.5873 1 Li Li3 2 0.3378 0.1845 0.2766 1 Li Li4 2 0.4462 0.4838 0.3566 1 Sb Sb5 2 0.1243 0.8528 0.2403 1 P P6 2 0.1229 0.6370 0.5712 1 P P7 2 0.1625 0.1446 0.9624 1 P P8 2 0.3098 0.9005 0.5477 1 P P9 2 0.4155 0.3411 0.9438 1 O O10 2 0.0230 0.2608 0.8503 1 O O11 2 0.0746 0.3700 0.3403 1 O O12 2 0.0765 0.2050 0.1045 1 O O13 2 0.1327 0.6571 0.4080 1 O O14 2 0.1379 0.8102 0.6007 1 O O15 2 0.2048 0.9586 0.9614 1 O O16 2 0.2162 0.0586 0.6213 1 O O17 2 0.2309 0.4973 0.9229 1 O O18 2 0.3085 0.4863 0.6032 1 O O19 2 0.3434 0.9371 0.3866 1 O O20 2 0.3720 0.1819 0.9052 1 O O21 2 0.3994 0.6506 0.1725 1 O O22 2 0.4605 0.3019 0.0927 1 O O23 2 0.4990 0.7715 0.6025 1 ]
4.291
0.05
0.6351
0.0544
MP
NbBiO4
data_[Nb4Bi4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5811] _cell_length_b [7.7779] _cell_length_c [8.0512] _cell_angle_alpha [101.4562] _cell_angle_beta [90.1514] _cell_angle_gamma [92.7816] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NbBiO4] _chemical_formula_sum '[Nb4 Bi4 O16]' _cell_volume [342.1036] _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 2 0.2210 0.3456 0.6769 1 Nb Nb1 2 0.2463 0.3263 0.1765 1 Bi Bi2 2 0.2350 0.8801 0.6264 1 Bi Bi3 2 0.2877 0.8344 0.1272 1 O O4 2 0.0063 0.8944 0.3226 1 O O5 2 0.0413 0.8253 0.8631 1 O O6 2 0.0818 0.5544 0.2205 1 O O7 2 0.1476 0.3223 0.4464 1 O O8 2 0.3123 0.3274 0.9495 1 O O9 2 0.4362 0.5462 0.7135 1 O O10 2 0.4439 0.1084 0.1796 1 O O11 2 0.4627 0.1570 0.6423 1 ]
2.516
0.003
0.507
0.0058
MP
Ba2TaN3
data_[Ba16Ta8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.2384] _cell_length_b [11.9870] _cell_length_c [13.4060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.9642] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ba2TaN3] _chemical_formula_sum '[Ba16 Ta8 N24]' _cell_volume [1002.3599] _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 8 0.2426 0.1135 0.4230 1 Ba Ba1 8 0.2473 0.3031 0.1400 1 Ta Ta2 8 0.2412 0.4960 0.3338 1 N N3 8 0.1939 0.3420 0.3724 1 N N4 8 0.2263 0.0903 0.0505 1 N N5 4 0.0000 0.0064 0.2500 1 N N6 4 0.0000 0.4449 0.7500 1 ]
2.015
0.0
0.4568
0.0
MP
Na7In3Se8
data_[Na14In6Se16] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8178] _cell_length_b [10.5827] _cell_length_c [13.6885] _cell_angle_alpha [88.5184] _cell_angle_beta [89.9967] _cell_angle_gamma [89.8196] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Na7In3Se8] _chemical_formula_sum '[Na14 In6 Se16]' _cell_volume [987.3018] _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 0.1464 0.3747 0.1783 1 Na Na1 2 0.2552 0.1279 0.5166 1 Na Na2 2 0.2556 0.6401 0.0197 1 Na Na3 2 0.2673 0.3864 0.7656 1 Na Na4 2 0.2785 0.8898 0.2747 1 Na Na5 2 0.4782 0.1390 0.1248 1 Na Na6 2 0.4825 0.3761 0.3655 1 In In7 2 0.1256 0.8436 0.6954 1 In In8 2 0.1327 0.1116 0.9261 1 In In9 2 0.1352 0.6175 0.4355 1 Se Se10 2 0.2489 0.4187 0.5468 1 Se Se11 2 0.2498 0.9233 0.0472 1 Se Se12 2 0.2502 0.1574 0.3067 1 Se Se13 2 0.2529 0.0744 0.7443 1 Se Se14 2 0.2548 0.3315 0.9764 1 Se Se15 2 0.2578 0.8321 0.5097 1 Se Se16 2 0.2602 0.6148 0.2580 1 Se Se17 2 0.2726 0.6625 0.8037 1 ]
1.43
0.0
0.3839
0.0
MP
TiMnV4O12
data_[Ti2Mn2V8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.3162] _cell_length_b [9.3322] _cell_length_c [5.8079] _cell_angle_alpha [90.0000] _cell_angle_beta [110.5715] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [TiMnV4O12] _chemical_formula_sum '[Ti2 Mn2 V8 O24]' _cell_volume [523.4887] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0961 0.5000 1 Mn Mn1 2 0.0000 0.9080 0.0000 1 V V2 4 0.2048 0.5886 0.0025 1 V V3 4 0.2082 0.4016 0.4953 1 O O4 4 0.1102 0.9324 0.3982 1 O O5 4 0.1117 0.0759 0.8592 1 O O6 4 0.1286 0.2282 0.4651 1 O O7 4 0.1343 0.4944 0.1937 1 O O8 4 0.1513 0.5137 0.7058 1 O O9 4 0.1557 0.7631 0.9848 1 ]
0.736
0.085
0.2623
0.082
MP
InBiO3
data_[In4Bi4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.0956] _cell_length_b [8.2036] _cell_length_c [5.6784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [InBiO3] _chemical_formula_sum '[In4 Bi4 O12]' _cell_volume [283.9518] _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 0.0000 0.5000 1 Bi Bi1 4 0.0452 0.7500 0.9879 1 O O2 8 0.1840 0.0584 0.1721 1 O O3 4 0.0496 0.2500 0.6332 1 ]
2.388
0.04
0.495
0.0456
MP
B2Pb2S5
data_[B16Pb16S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [9.7470] _cell_length_b [9.7470] _cell_length_c [15.7629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [92] _chemical_formula_structural [B2Pb2S5] _chemical_formula_sum '[B16 Pb16 S40]' _cell_volume [1497.5320] _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 [ B B0 8 0.0701 0.9075 0.9341 1 B B1 8 0.0737 0.2288 0.9312 1 Pb Pb2 8 0.0494 0.2302 0.6790 1 Pb Pb3 8 0.0582 0.6431 0.6624 1 S S4 8 0.0671 0.0682 0.1400 1 S S5 8 0.0710 0.3832 0.8549 1 S S6 8 0.0763 0.7498 0.8622 1 S S7 8 0.0946 0.7656 0.4979 1 S S8 4 0.0961 0.0961 0.5000 1 S S9 4 0.2354 0.2354 0.0000 1 ]
1.736
0.0
0.4244
0.0
MP
AlH4NF4
data_[Al20H80N20F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2/ncm] _cell_length_a [11.7585] _cell_length_b [11.7585] _cell_length_c [12.9185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [138] _chemical_formula_structural [AlH4NF4] _chemical_formula_sum '[Al20 H80 N20 F80]' _cell_volume [1786.1288] _cell_formula_units_Z [20] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 16 0.0755 0.2072 0.9967 1 Al Al1 4 0.0000 0.5000 0.0035 1 H H2 16 0.0011 0.0723 0.7957 1 H H3 16 0.1159 0.2829 0.7526 1 H H4 16 0.1384 0.2607 0.3338 1 H H5 8 0.0956 0.4044 0.6845 1 H H6 8 0.1000 0.4000 0.3278 1 H H7 8 0.1642 0.3358 0.2261 1 H H8 8 0.1917 0.6917 0.1420 1 N N9 8 0.1560 0.6560 0.2071 1 N N10 8 0.1601 0.3399 0.3059 1 N N11 4 0.0000 0.0000 0.2500 1 F F12 16 0.0011 0.3446 0.5042 1 F F13 16 0.0558 0.2063 0.8578 1 F F14 16 0.0666 0.1418 0.5150 1 F F15 16 0.1009 0.2071 0.1314 1 F F16 8 0.2163 0.2837 0.9743 1 F F17 4 0.0000 0.5000 0.1430 1 F F18 4 0.0000 0.5000 0.3647 1 ]
6.654
0.003
0.7454
0.0058
MP
FeP(HO2)2
data_[Fe4P4H8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3339] _cell_length_b [9.4334] _cell_length_c [10.6451] _cell_angle_alpha [90.0000] _cell_angle_beta [118.3786] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [FeP(HO2)2] _chemical_formula_sum '[Fe4 P4 H8 O16]' _cell_volume [471.2589] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0843 0.1871 0.6612 1 P P1 4 0.2704 0.6530 0.1866 1 H H2 4 0.1237 0.5794 0.8124 1 H H3 4 0.3366 0.1260 0.9385 1 O O4 4 0.0758 0.6930 0.2524 1 O O5 4 0.1527 0.7193 0.0363 1 O O6 4 0.2692 0.0114 0.6756 1 O O7 4 0.4219 0.2002 0.2182 1 ]
1.501
0.704
0.3938
0.3681
MP
Al2Si2H8N2O9
data_[Al8Si8H32N8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [9.6841] _cell_length_b [9.8607] _cell_length_c [10.2033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Al2Si2H8N2O9] _chemical_formula_sum '[Al8 Si8 H32 N8 O36]' _cell_volume [974.3361] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.1341 0.3973 0.7137 1 Al Al1 4 0.1741 0.1221 0.0187 1 Si Si2 4 0.1465 0.0665 0.7159 1 Si Si3 4 0.1596 0.6045 0.4679 1 H H4 4 0.0118 0.5431 0.0749 1 H H5 4 0.0690 0.3854 0.1042 1 H H6 4 0.0790 0.5061 0.2222 1 H H7 4 0.0823 0.9438 0.3284 1 H H8 4 0.1336 0.7726 0.9235 1 H H9 4 0.1919 0.2530 0.3963 1 H H10 4 0.1934 0.7646 0.7669 1 H H11 4 0.1946 0.6261 0.8604 1 N N12 4 0.0183 0.4684 0.1449 1 N N13 4 0.2076 0.7302 0.8610 1 O O14 4 0.0008 0.6510 0.4508 1 O O15 4 0.0062 0.9763 0.7120 1 O O16 4 0.0283 0.2821 0.4791 1 O O17 4 0.1063 0.2248 0.6807 1 O O18 4 0.1726 0.4636 0.5559 1 O O19 4 0.2195 0.0716 0.8601 1 O O20 4 0.2230 0.5708 0.3202 1 O O21 4 0.2397 0.9943 0.1173 1 O O22 4 0.2474 0.2845 0.0481 1 ]
0.965
0.201
0.3084
0.1566
MP
CsSmHgSe3
data_[Cs4Sm4Hg4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3705] _cell_length_b [16.4081] _cell_length_c [11.3130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsSmHgSe3] _chemical_formula_sum '[Cs4 Sm4 Hg4 Se12]' _cell_volume [811.2776] _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 0.2553 0.7500 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.4567 0.2500 1 Se Se3 8 0.0000 0.3803 0.0448 1 Se Se4 4 0.0000 0.0615 0.2500 1 ]
1.363
0.0
0.3742
0.0
MP
H10C3S3N
data_[H40C12S12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [10.5782] _cell_length_b [5.9022] _cell_length_c [13.5742] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6694] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [H10C3S3N] _chemical_formula_sum '[H40 C12 S12 N4]' _cell_volume [839.9293] _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 [ H H0 4 0.1020 0.3708 0.1125 1 H H1 4 0.1459 0.3821 0.5463 1 H H2 4 0.1663 0.3860 0.6800 1 H H3 4 0.2399 0.1270 0.0309 1 H H4 4 0.2943 0.3548 0.9602 1 H H5 4 0.3216 0.3217 0.1825 1 H H6 4 0.3816 0.3039 0.5458 1 H H7 4 0.3847 0.2775 0.6779 1 H H8 4 0.4073 0.1886 0.0408 1 H H9 4 0.4922 0.4709 0.6286 1 C C10 4 0.1691 0.4878 0.6128 1 C C11 4 0.3111 0.2616 0.0306 1 C C12 4 0.3968 0.3946 0.6171 1 S S13 4 0.0447 0.0513 0.8252 1 S S14 4 0.1751 0.2065 0.3521 1 S S15 4 0.3489 0.1276 0.3099 1 N N16 4 0.3006 0.4200 0.1146 1 ]
1.855
0.08
0.4387
0.0783
MP
BaSr7Ti8O24
data_[Ba1Sr7Ti8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 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 [7.9161] _cell_length_b [7.9161] _cell_length_c [7.9161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaSr7Ti8O24] _chemical_formula_sum '[Ba1 Sr7 Ti8 O24]' _cell_volume [496.0586] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Sr Sr1 3 0.0000 0.0000 0.5000 1 Sr Sr2 3 0.0000 0.5000 0.5000 1 Sr Sr3 1 0.0000 0.0000 0.0000 1 Ti Ti4 8 0.2487 0.2487 0.2487 1 O O5 12 0.0000 0.2491 0.2491 1 O O6 12 0.2463 0.2463 0.5000 1 ]
1.746
0.004
0.4256
0.0073
MP
CaTm2O4
data_[Ca4Tm8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2753] _cell_length_b [10.8940] _cell_length_c [10.8427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaTm2O4] _chemical_formula_sum '[Ca4 Tm8 O16]' _cell_volume [386.8871] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.1115 0.7500 1 Tm Tm1 8 0.0000 0.3675 0.5738 1 O O2 8 0.0000 0.2652 0.1120 1 O O3 4 0.0000 0.0000 0.0000 1 O O4 4 0.0000 0.4638 0.7500 1 ]
3.34
0.06
0.5739
0.0626
MP
WI3O
data_[W4I12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [13.9867] _cell_length_b [13.9867] _cell_length_c [3.8678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [WI3O] _chemical_formula_sum '[W4 I12 O4]' _cell_volume [756.6443] _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 [ W W0 4 0.1070 0.8930 0.5000 1 I I1 8 0.0987 0.6993 0.5000 1 I I2 4 0.0992 0.0992 0.5000 1 O O3 4 0.1021 0.8979 0.0000 1 ]
0.886
0.033
0.2934
0.0392
MP
As9Pb7S20
data_[As18Pb14S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [8.3596] _cell_length_b [25.9787] _cell_length_c [8.4087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1269] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [As9Pb7S20] _chemical_formula_sum '[As18 Pb14 S40]' _cell_volume [1826.1306] _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 0.0662 0.8560 0.1736 1 As As1 2 0.0718 0.8643 0.6275 1 As As2 2 0.1127 0.6517 0.9230 1 As As3 2 0.1182 0.6369 0.3552 1 As As4 2 0.2630 0.1584 0.3768 1 As As5 2 0.2723 0.2751 0.5980 1 As As6 2 0.3782 0.7657 0.1212 1 As As7 2 0.4332 0.5528 0.3950 1 As As8 2 0.4458 0.5437 0.8702 1 Pb Pb9 2 0.0532 0.5074 0.6254 1 Pb Pb10 2 0.0549 0.5011 0.1262 1 Pb Pb11 2 0.1840 0.2733 0.1233 1 Pb Pb12 2 0.2850 0.1280 0.8805 1 Pb Pb13 2 0.3499 0.7399 0.6461 1 Pb Pb14 2 0.4422 0.9142 0.8848 1 Pb Pb15 2 0.4622 0.9157 0.3791 1 S S16 2 0.0263 0.2013 0.9044 1 S S17 2 0.0618 0.2147 0.3857 1 S S18 2 0.0740 0.0927 0.1380 1 S S19 2 0.0805 0.3844 0.6040 1 S S20 2 0.0925 0.0820 0.6383 1 S S21 2 0.0938 0.3879 0.1828 1 S S22 2 0.2128 0.9283 0.1378 1 S S23 2 0.2356 0.9354 0.6254 1 S S24 2 0.2403 0.8067 0.3247 1 S S25 2 0.2657 0.5987 0.5688 1 S S26 2 0.2717 0.8066 0.9079 1 S S27 2 0.2731 0.5982 0.1632 1 S S28 2 0.2759 0.4740 0.8718 1 S S29 2 0.2911 0.4788 0.3755 1 S S30 2 0.3879 0.0197 0.9255 1 S S31 2 0.3887 0.3120 0.8436 1 S S32 2 0.4060 0.0234 0.3503 1 S S33 2 0.4147 0.3147 0.4042 1 S S34 2 0.4181 0.1917 0.1689 1 S S35 2 0.4186 0.1995 0.6092 1 ]
0.143
0.029
0.0844
0.0354
MP
H6N4O9
data_[H12N8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length_a [4.5703] _cell_length_b [16.0308] _cell_length_c [6.1060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [18] _chemical_formula_structural [H6N4O9] _chemical_formula_sum '[H12 N8 O18]' _cell_volume [447.3537] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 4 0.0959 0.0436 0.0405 1 H H1 4 0.1607 0.9754 0.2461 1 H H2 4 0.2099 0.3194 0.8719 1 N N3 4 0.1354 0.7339 0.7700 1 N N4 2 0.0000 0.0000 0.1404 1 N N5 2 0.0000 0.5000 0.4095 1 O O6 4 0.0011 0.3355 0.8702 1 O O7 4 0.0089 0.2023 0.7537 1 O O8 4 0.1112 0.2208 0.2833 1 O O9 4 0.1640 0.4495 0.5134 1 O O10 2 0.0000 0.5000 0.2029 1 ]
1.616
0.174
0.4092
0.1408
MP
Ba3La3Mn2(WO6)3
data_[Ba9La9Mn6W9O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.8286] _cell_length_b [5.8286] _cell_length_c [41.6025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ba3La3Mn2(WO6)3] _chemical_formula_sum '[Ba9 La9 Mn6 W9 O54]' _cell_volume [1223.9962] _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 0.0854 1 Ba Ba1 3 0.0000 0.0000 0.1900 1 Ba Ba2 3 0.0000 0.0000 0.9163 1 La La3 3 0.0000 0.0000 0.3662 1 La La4 3 0.0000 0.0000 0.6396 1 La La5 3 0.0000 0.0000 0.8204 1 Mn Mn6 3 0.0000 0.0000 0.2766 1 Mn Mn7 3 0.0000 0.0000 0.7244 1 W W8 3 0.0000 0.0000 0.4474 1 W W9 3 0.0000 0.0000 0.5531 1 W W10 3 0.0000 0.0000 0.9996 1 O O11 9 0.0017 0.5009 0.6402 1 O O12 9 0.0045 0.5023 0.1947 1 O O13 9 0.0058 0.5029 0.3576 1 O O14 9 0.0329 0.5164 0.0819 1 O O15 9 0.1709 0.3418 0.1370 1 O O16 9 0.1806 0.3613 0.2489 1 ]
1.495
0.117
0.393
0.1046
MP
Ca6Si3H2O13
data_[Ca12Si6H4O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8926] _cell_length_b [7.0061] _cell_length_c [12.9854] _cell_angle_alpha [90.7998] _cell_angle_beta [97.6327] _cell_angle_gamma [98.0530] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ca6Si3H2O13] _chemical_formula_sum '[Ca12 Si6 H4 O26]' _cell_volume [615.0377] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0813 0.1946 0.1016 1 Ca Ca1 2 0.1071 0.5278 0.7091 1 Ca Ca2 2 0.1901 0.2038 0.4882 1 Ca Ca3 2 0.3162 0.1917 0.8758 1 Ca Ca4 2 0.4065 0.5233 0.2967 1 Ca Ca5 2 0.4401 0.9667 0.6787 1 Si Si6 2 0.1897 0.7151 0.1156 1 Si Si7 2 0.2852 0.7011 0.4909 1 Si Si8 2 0.3859 0.7113 0.9020 1 H H9 2 0.0662 0.1177 0.6767 1 H H10 2 0.1883 0.0279 0.2772 1 O O11 2 0.0142 0.8510 0.0903 1 O O12 2 0.1150 0.5106 0.1692 1 O O13 2 0.1531 0.8724 0.5109 1 O O14 2 0.1664 0.5150 0.4180 1 O O15 2 0.1898 0.2068 0.6852 1 O O16 2 0.2354 0.1608 0.3016 1 O O17 2 0.2525 0.6643 0.9998 1 O O18 2 0.2569 0.8491 0.8238 1 O O19 2 0.3582 0.6332 0.6098 1 O O20 2 0.3814 0.5113 0.8344 1 O O21 2 0.3832 0.8148 0.1953 1 O O22 2 0.3904 0.1935 0.0526 1 O O23 2 0.4787 0.7822 0.4335 1 ]
4.72
0.011
0.6587
0.0164
MP
IrWN5ClO4
data_[Ir4W4N20Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.2737] _cell_length_b [8.9950] _cell_length_c [9.2140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [IrWN5ClO4] _chemical_formula_sum '[Ir4 W4 N20 Cl4 O16]' _cell_volume [1017.2447] _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 [ Ir Ir0 4 0.1484 0.2500 0.1241 1 W W1 4 0.0439 0.2500 0.6816 1 N N2 8 0.1083 0.0902 0.2184 1 N N3 8 0.1969 0.0527 0.9058 1 N N4 4 0.2085 0.7500 0.6074 1 Cl Cl5 4 0.0096 0.7500 0.0516 1 O O6 8 0.1731 0.0828 0.7843 1 O O7 4 0.0940 0.7500 0.3654 1 O O8 4 0.1219 0.2500 0.5225 1 ]
0.331
1.419
0.1551
0.5514
MP
UTlO3
data_[U1Tl1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3577] _cell_length_b [4.3577] _cell_length_c [4.3577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [UTlO3] _chemical_formula_sum '[U1 Tl1 O3]' _cell_volume [82.7517] _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 [ U U0 1 0.0000 0.0000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.0000 0.5000 1 ]
0.274
0.0
0.1358
0.0
MP
NiRu5C17O16
data_[Ni2Ru10C34O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.3603] _cell_length_b [10.1044] _cell_length_c [16.2944] _cell_angle_alpha [85.2059] _cell_angle_beta [83.3167] _cell_angle_gamma [63.3779] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NiRu5C17O16] _chemical_formula_sum '[Ni2 Ru10 C34 O32]' _cell_volume [1367.5231] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.2744 0.7815 0.3448 1 Ru Ru1 2 0.0058 0.0126 0.7298 1 Ru Ru2 2 0.0215 0.6992 0.3401 1 Ru Ru3 2 0.0503 0.7577 0.1584 1 Ru Ru4 2 0.3209 0.8276 0.1838 1 Ru Ru5 2 0.3218 0.5429 0.2402 1 C C6 2 0.0171 0.0790 0.3618 1 C C7 2 0.0326 0.8487 0.8038 1 C C8 2 0.0705 0.5808 0.1125 1 C C9 2 0.0747 0.4166 0.6926 1 C C10 2 0.1234 0.5847 0.4330 1 C C11 2 0.1333 0.8210 0.0592 1 C C12 2 0.1644 0.7666 0.2585 1 C C13 2 0.1665 0.1863 0.5905 1 C C14 2 0.1693 0.1242 0.8626 1 C C15 2 0.2322 0.9346 0.7100 1 C C16 2 0.2780 0.3770 0.2662 1 C C17 2 0.3129 0.0031 0.1270 1 C C18 2 0.3438 0.7799 0.4420 1 C C19 2 0.4337 0.8392 0.2757 1 C C20 2 0.4559 0.4503 0.1439 1 C C21 2 0.4854 0.2816 0.8817 1 C C22 2 0.4900 0.4766 0.3113 1 O O23 2 0.0200 0.1433 0.4170 1 O O24 2 0.0571 0.7448 0.8468 1 O O25 2 0.0784 0.4770 0.0827 1 O O26 2 0.1333 0.4893 0.7096 1 O O27 2 0.1631 0.8583 0.9924 1 O O28 2 0.1835 0.5101 0.4893 1 O O29 2 0.2549 0.2734 0.2806 1 O O30 2 0.2780 0.1251 0.5448 1 O O31 2 0.3023 0.0564 0.8769 1 O O32 2 0.3125 0.1075 0.0911 1 O O33 2 0.3636 0.3451 0.9201 1 O O34 2 0.3712 0.8812 0.7008 1 O O35 2 0.3909 0.7784 0.5046 1 O O36 2 0.4009 0.5717 0.6492 1 O O37 2 0.4616 0.1398 0.7038 1 O O38 2 0.4659 0.6109 0.9142 1 ]
1.924
0.261
0.4466
0.1891
MP
Bi2Te2S
data_[Bi6Te6S3] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3168] _cell_length_b [4.3168] _cell_length_c [30.1685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Bi2Te2S] _chemical_formula_sum '[Bi6 Te6 S3]' _cell_volume [486.8668] _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 [ Bi Bi0 3 0.0000 0.0000 0.4009 1 Bi Bi1 3 0.0000 0.0000 0.5936 1 Te Te2 3 0.0000 0.0000 0.7930 1 Te Te3 3 0.0000 0.0000 0.9954 1 S S4 3 0.0000 0.0000 0.2170 1 ]
0.752
0.052
0.2658
0.056
MP
Na2Mo2O5
data_[Na8Mo8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [14.8296] _cell_length_b [5.7919] _cell_length_c [5.6689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Na2Mo2O5] _chemical_formula_sum '[Na8 Mo8 O20]' _cell_volume [486.9138] _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 0.1037 0.5301 0.0018 1 Mo Mo1 4 0.0000 0.0000 0.9787 1 Mo Mo2 4 0.2500 0.0610 0.0656 1 O O3 8 0.0203 0.2477 0.2307 1 O O4 8 0.1412 0.5816 0.4581 1 O O5 4 0.2500 0.1244 0.4104 1 ]
0.555
0.131
0.2195
0.114
MP
V2OF8
data_[V8O4F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [9.1092] _cell_length_b [5.3823] _cell_length_c [14.9707] _cell_angle_alpha [90.0000] _cell_angle_beta [104.4918] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [V2OF8] _chemical_formula_sum '[V8 O4 F32]' _cell_volume [710.6384] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0970 0.1934 0.8750 1 V V1 4 0.4554 0.0597 0.3389 1 O O2 4 0.2975 0.0590 0.8573 1 F F3 4 0.0776 0.1107 0.4154 1 F F4 4 0.0808 0.2973 0.6175 1 F F5 4 0.1392 0.4443 0.8093 1 F F6 4 0.1955 0.3169 0.9806 1 F F7 4 0.3643 0.1924 0.2201 1 F F8 4 0.4032 0.0931 0.5771 1 F F9 4 0.4676 0.3497 0.3933 1 F F10 2 0.0000 0.0483 0.7500 1 F F11 2 0.5000 0.1910 0.7500 1 ]
2.557
0.012
0.5108
0.0176
MP
AsIF12
data_[As4I4F48] 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 [Pa-3] _cell_length_a [9.6258] _cell_length_b [9.6258] _cell_length_c [9.6258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [AsIF12] _chemical_formula_sum '[As4 I4 F48]' _cell_volume [891.8795] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 4 0.0000 0.0000 0.5000 1 I I1 4 0.0000 0.0000 0.0000 1 F F2 24 0.0596 0.1025 0.6415 1 F F3 24 0.0620 0.6160 0.3632 1 ]
0.649
0.0
0.2425
0.0
MP
Ba2U(AsO5)2
data_[Ba16U8As16O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.3875] _cell_length_b [8.9142] _cell_length_c [21.7383] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5345] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ba2U(AsO5)2] _chemical_formula_sum '[Ba16 U8 As16 O80]' _cell_volume [2126.0611] _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 0.0380 0.2017 0.0629 1 Ba Ba1 4 0.0424 0.0020 0.2814 1 Ba Ba2 4 0.4452 0.5153 0.7193 1 Ba Ba3 4 0.4854 0.7044 0.9442 1 U U4 4 0.2487 0.0957 0.8934 1 U U5 4 0.2506 0.5940 0.1269 1 As As6 4 0.2017 0.0360 0.4647 1 As As7 4 0.2321 0.2365 0.7289 1 As As8 4 0.2760 0.7218 0.2905 1 As As9 4 0.2869 0.5444 0.5486 1 O O10 4 0.1055 0.5121 0.3771 1 O O11 4 0.1116 0.6964 0.1241 1 O O12 4 0.1184 0.5806 0.9076 1 O O13 4 0.1217 0.7165 0.2674 1 O O14 4 0.1319 0.5435 0.5224 1 O O15 4 0.1498 0.0176 0.5331 1 O O16 4 0.1656 0.0960 0.6742 1 O O17 4 0.1680 0.2011 0.7925 1 O O18 4 0.1714 0.2241 0.4437 1 O O19 4 0.1753 0.0965 0.1958 1 O O20 4 0.3355 0.6106 0.8207 1 O O21 4 0.3375 0.7012 0.5956 1 O O22 4 0.3413 0.5811 0.3455 1 O O23 4 0.3417 0.6790 0.2282 1 O O24 4 0.3425 0.5520 0.4812 1 O O25 4 0.3457 0.1101 0.0928 1 O O26 4 0.3545 0.0017 0.4860 1 O O27 4 0.3863 0.2304 0.7511 1 O O28 4 0.3898 0.2039 0.9109 1 O O29 4 0.3915 0.0159 0.6343 1 ]
2.261
0.0
0.4826
0.0
MP
Li3FeB8O15
data_[Li12Fe4B32O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.2431] _cell_length_b [11.4648] _cell_length_c [11.9945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.9012] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Li3FeB8O15] _chemical_formula_sum '[Li12 Fe4 B32 O60]' _cell_volume [1270.9018] _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 0.0731 0.5797 0.9226 1 Li Li1 4 0.1109 0.1598 0.9477 1 Li Li2 4 0.4825 0.6672 0.7825 1 Fe Fe3 4 0.2458 0.6615 0.5308 1 B B4 4 0.1011 0.6606 0.1232 1 B B5 4 0.1357 0.2472 0.7128 1 B B6 4 0.1755 0.0386 0.6838 1 B B7 4 0.1946 0.0591 0.1431 1 B B8 4 0.2205 0.6319 0.3016 1 B B9 4 0.2778 0.1149 0.3294 1 B B10 4 0.3466 0.0994 0.5285 1 B B11 4 0.4970 0.2092 0.4017 1 O O12 4 0.0764 0.7355 0.0355 1 O O13 4 0.0786 0.1395 0.6908 1 O O14 4 0.0950 0.5422 0.1056 1 O O15 4 0.1524 0.7056 0.2233 1 O O16 4 0.1553 0.1766 0.1232 1 O O17 4 0.1754 0.2189 0.3189 1 O O18 4 0.1755 0.5098 0.5520 1 O O19 4 0.2055 0.5136 0.2924 1 O O20 4 0.2443 0.0250 0.2458 1 O O21 4 0.2607 0.0634 0.4406 1 O O22 4 0.2983 0.6858 0.3839 1 O O23 4 0.3201 0.0756 0.6380 1 O O24 4 0.4084 0.7024 0.6198 1 O O25 4 0.4229 0.1640 0.3118 1 O O26 4 0.4705 0.1680 0.5100 1 ]
3.196
0.064
0.5633
0.0659
MP
Zr2P2O9
data_[Zr8P8O36] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.7461] _cell_length_b [8.7982] _cell_length_c [12.0367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Zr2P2O9] _chemical_formula_sum '[Zr8 P8 O36]' _cell_volume [714.4183] _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 [ Zr Zr0 8 0.0000 0.2061 0.4370 1 P P1 8 0.0000 0.1067 0.1466 1 O O2 16 0.1747 0.1903 0.0848 1 O O3 8 0.0000 0.0628 0.8764 1 O O4 8 0.0000 0.1388 0.2707 1 O O5 4 0.0000 0.0000 0.5000 1 ]
4.107
0.0
0.6242
0.0
MP
Se
data_[Se64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [15.7392] _cell_length_b [15.3090] _cell_length_c [10.1539] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0429] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Se] _chemical_formula_sum '[Se64]' _cell_volume [2440.5005] _cell_formula_units_Z [64] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Se Se0 4 0.0134 0.0940 0.7645 1 Se Se1 4 0.0153 0.7140 0.8791 1 Se Se2 4 0.0864 0.1754 0.1716 1 Se Se3 4 0.0932 0.5097 0.1524 1 Se Se4 4 0.1854 0.6424 0.5481 1 Se Se5 4 0.1932 0.1905 0.0211 1 Se Se6 4 0.2305 0.5474 0.7228 1 Se Se7 4 0.2314 0.7152 0.1110 1 Se Se8 4 0.2382 0.0081 0.7255 1 Se Se9 4 0.3041 0.0894 0.5629 1 Se Se10 4 0.3086 0.2363 0.6354 1 Se Se11 4 0.3538 0.0248 0.1577 1 Se Se12 4 0.3555 0.6853 0.0002 1 Se Se13 4 0.4736 0.7139 0.1505 1 Se Se14 4 0.4741 0.1455 0.8971 1 Se Se15 4 0.4756 0.5462 0.7584 1 ]
1.77
0.0
0.4285
0.0
MP
Ba2UBeO6
data_[Ba8U4Be4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2213] _cell_length_b [8.2213] _cell_length_c [8.2213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2UBeO6] _chemical_formula_sum '[Ba8 U4 Be4 O24]' _cell_volume [555.6726] _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 U U1 4 0.0000 0.0000 0.5000 1 Be Be2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2433 1 ]
1.74
0.156
0.4248
0.1299
MP
Cs2RbYCl6
data_[Cs8Rb4Y4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.5742] _cell_length_b [11.5742] _cell_length_c [11.5742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2RbYCl6] _chemical_formula_sum '[Cs8 Rb4 Y4 Cl24]' _cell_volume [1550.5227] _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 Rb Rb1 4 0.0000 0.0000 0.5000 1 Y Y2 4 0.0000 0.0000 0.0000 1 Cl Cl3 24 0.0000 0.0000 0.2285 1 ]
4.934
0.007
0.6698
0.0115
MP
BaZn2Si2O7
data_[Ba4Zn8Si8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [13.0847] _cell_length_b [7.9984] _cell_length_c [6.7117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaZn2Si2O7] _chemical_formula_sum '[Ba4 Zn8 Si8 O28]' _cell_volume [702.4237] _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 0.2288 0.2500 1 Zn Zn1 8 0.2242 0.5000 0.0000 1 Si Si2 8 0.1187 0.2055 0.7500 1 O O3 16 0.1309 0.3105 0.5445 1 O O4 8 0.1932 0.0368 0.7500 1 O O5 4 0.0000 0.1195 0.7500 1 ]
3.301
0.0
0.5711
0.0
MP
NaH18C9I(NO)3
data_[Na2H36C18I2N6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.0796] _cell_length_b [11.6415] _cell_length_c [11.8368] _cell_angle_alpha [61.0649] _cell_angle_beta [87.6737] _cell_angle_gamma [88.0589] _symmetry_Int_Tables_number [1] _chemical_formula_structural [NaH18C9I(NO)3] _chemical_formula_sum '[Na2 H36 C18 I2 N6 O6]' _cell_volume [1093.9163] _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 1 0.0593 0.0096 0.0155 1 Na Na1 1 0.4519 0.0100 0.0176 1 H H2 1 0.0069 0.4990 0.5411 1 H H3 1 0.1503 0.8824 0.5231 1 H H4 1 0.1515 0.7460 0.4046 1 H H5 1 0.1529 0.5860 0.8818 1 H H6 1 0.1780 0.5393 0.6163 1 H H7 1 0.2445 0.2317 0.6281 1 H H8 1 0.2484 0.0344 0.4447 1 H H9 1 0.2490 0.5173 0.0309 1 H H10 1 0.2497 0.1292 0.2375 1 H H11 1 0.2518 0.6285 0.1269 1 H H12 1 0.2523 0.8103 0.2537 1 H H13 1 0.3472 0.8803 0.5190 1 H H14 1 0.3477 0.7427 0.4023 1 H H15 1 0.3508 0.5829 0.8797 1 H H16 1 0.3824 0.5177 0.6035 1 H H17 1 0.5378 0.6395 0.2298 1 H H18 1 0.5432 0.1932 0.1321 1 H H19 1 0.6021 0.3886 0.2861 1 H H20 1 0.6233 0.3853 0.3480 1 H H21 1 0.6317 0.5959 0.2657 1 H H22 1 0.6489 0.1426 0.6024 1 H H23 1 0.6512 0.1824 0.3823 1 H H24 1 0.6799 0.2972 0.1360 1 H H25 1 0.7202 0.1999 0.0592 1 H H26 1 0.7476 0.7494 0.1885 1 H H27 1 0.7510 0.3822 0.7571 1 H H28 1 0.7534 0.7447 0.8776 1 H H29 1 0.7850 0.9026 0.3748 1 H H30 1 0.8491 0.1261 0.3968 1 H H31 1 0.8532 0.1429 0.5971 1 H H32 1 0.8717 0.5965 0.2612 1 H H33 1 0.8750 0.3792 0.3470 1 H H34 1 0.8963 0.3787 0.2852 1 H H35 1 0.9171 0.2885 0.1113 1 H H36 1 0.9614 0.6337 0.2281 1 H H37 1 0.9887 0.2545 0.1383 1 C C38 1 0.2435 0.2227 0.7260 1 C C39 1 0.2477 0.8350 0.8079 1 C C40 1 0.2487 0.7281 0.0406 1 C C41 1 0.2487 0.9315 0.4649 1 C C42 1 0.2503 0.0380 0.2304 1 C C43 1 0.2504 0.7991 0.3511 1 C C44 1 0.2507 0.5936 0.9287 1 C C45 1 0.2776 0.4806 0.6568 1 C C46 1 0.2804 0.3892 0.8055 1 C C47 1 0.6616 0.2027 0.1412 1 C C48 1 0.7385 0.1273 0.3638 1 C C49 1 0.7466 0.6472 0.2055 1 C C50 1 0.7466 0.3460 0.5346 1 C C51 1 0.7499 0.1919 0.5989 1 C C52 1 0.7502 0.7642 0.9605 1 C C53 1 0.7515 0.2789 0.7755 1 C C54 1 0.7517 0.5307 0.0801 1 C C55 1 0.7529 0.9774 0.2765 1 I I56 1 0.2515 0.3502 0.3402 1 I I57 1 0.7586 0.6550 0.6690 1 N N58 1 0.2490 0.7263 0.9199 1 N N59 1 0.2498 0.9281 0.3434 1 N N60 1 0.2595 0.3409 0.7266 1 N N61 1 0.7180 0.0973 0.2642 1 N N62 1 0.7473 0.2725 0.6605 1 N N63 1 0.7518 0.6423 0.0835 1 O O64 1 0.2313 0.1192 0.8285 1 O O65 1 0.2452 0.8300 0.0473 1 O O66 1 0.2513 0.0408 0.1218 1 O O67 1 0.7431 0.8713 0.9551 1 O O68 1 0.7452 0.9516 0.1857 1 O O69 1 0.7556 0.1789 0.8805 1 ]
0.168
0.587
0.0951
0.3282
MP
BaCo2(PO4)2
data_[Ba1Co2P2O8] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.7679] _cell_length_b [4.8718] _cell_length_c [8.5176] _cell_angle_alpha [90.4085] _cell_angle_beta [106.1146] _cell_angle_gamma [119.2242] _symmetry_Int_Tables_number [2] _chemical_formula_structural [BaCo2(PO4)2] _chemical_formula_sum '[Ba1 Co2 P2 O8]' _cell_volume [163.4636] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Co Co1 2 0.3275 0.1492 0.5051 1 P P2 2 0.1432 0.5710 0.7188 1 O O3 2 0.0882 0.8508 0.6587 1 O O4 2 0.2024 0.7565 0.3403 1 O O5 2 0.2748 0.6355 0.9087 1 O O6 2 0.4046 0.5551 0.6486 1 ]
2.087
0.026
0.4646
0.0325
MP
LiMnVP2(HO5)2
data_[Li3Mn3V3P6H6O30] 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 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.3519] _cell_length_b [8.1184] _cell_length_c [10.1121] _cell_angle_alpha [111.2341] _cell_angle_beta [103.4006] _cell_angle_gamma [94.7250] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiMnVP2(HO5)2] _chemical_formula_sum '[Li3 Mn3 V3 P6 H6 O30]' _cell_volume [537.9697] _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 1 0.0107 0.7660 0.1626 1 Li Li1 1 0.6563 0.5691 0.5044 1 Li Li2 1 0.9883 0.2338 0.8370 1 Mn Mn3 1 0.0019 0.0017 0.0009 1 Mn Mn4 1 0.3348 0.6681 0.3336 1 Mn Mn5 1 0.6601 0.3326 0.6657 1 V V6 1 0.1726 0.8339 0.6657 1 V V7 1 0.4988 0.4994 0.9997 1 V V8 1 0.8317 0.1656 0.3329 1 P P9 1 0.0859 0.5905 0.8593 1 P P10 1 0.2433 0.0767 0.4738 1 P P11 1 0.4216 0.2576 0.1929 1 P P12 1 0.5828 0.7444 0.8076 1 P P13 1 0.7580 0.9236 0.5251 1 P P14 1 0.9127 0.4103 0.1408 1 H H15 1 0.0948 0.5555 0.4287 1 H H16 1 0.2565 0.1023 0.9095 1 H H17 1 0.4237 0.2229 0.7625 1 H H18 1 0.5732 0.7772 0.2375 1 H H19 1 0.7445 0.8976 0.0897 1 H H20 1 0.9187 0.4359 0.5778 1 O O21 1 0.0858 0.1882 0.4406 1 O O22 1 0.0957 0.6254 0.7187 1 O O23 1 0.1035 0.5368 0.1763 1 O O24 1 0.1093 0.7617 0.9944 1 O O25 1 0.1309 0.0238 0.8500 1 O O26 1 0.2037 0.6576 0.4826 1 O O27 1 0.2088 0.9001 0.3415 1 O O28 1 0.2263 0.1437 0.1586 1 O O29 1 0.2324 0.0451 0.6173 1 O O30 1 0.2363 0.4718 0.8910 1 O O31 1 0.4236 0.8547 0.7752 1 O O32 1 0.4333 0.2895 0.0496 1 O O33 1 0.4388 0.1891 0.5069 1 O O34 1 0.4562 0.4338 0.3254 1 O O35 1 0.4639 0.6751 0.1836 1 O O36 1 0.5329 0.3245 0.8156 1 O O37 1 0.5594 0.5737 0.6719 1 O O38 1 0.5651 0.8027 0.4934 1 O O39 1 0.5675 0.7071 0.9474 1 O O40 1 0.5787 0.1457 0.2262 1 O O41 1 0.7622 0.5288 0.1090 1 O O42 1 0.7623 0.9520 0.3803 1 O O43 1 0.7762 0.8637 0.8453 1 O O44 1 0.7929 0.1013 0.6558 1 O O45 1 0.7934 0.3572 0.5170 1 O O46 1 0.8699 0.9760 0.1497 1 O O47 1 0.8896 0.2388 0.0060 1 O O48 1 0.8952 0.4628 0.8223 1 O O49 1 0.9037 0.3766 0.2820 1 O O50 1 0.9063 0.8040 0.5579 1 ]
1.008
0.042
0.3163
0.0474
MP
In6Sn8S19
data_[In6Sn8S19] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.8647] _cell_length_b [15.0654] _cell_length_c [15.0962] _cell_angle_alpha [62.5006] _cell_angle_beta [83.3082] _cell_angle_gamma [82.8387] _symmetry_Int_Tables_number [1] _chemical_formula_structural [In6Sn8S19] _chemical_formula_sum '[In6 Sn8 S19]' _cell_volume [771.8238] _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 [ In In0 1 0.0142 0.8542 0.1158 1 In In1 1 0.2094 0.3454 0.2344 1 In In2 1 0.2566 0.8924 0.5948 1 In In3 1 0.3955 0.0767 0.1352 1 In In4 1 0.6053 0.9215 0.8649 1 In In5 1 0.9861 0.1454 0.8840 1 Sn Sn6 1 0.3260 0.3987 0.9390 1 Sn Sn7 1 0.3556 0.4704 0.6323 1 Sn Sn8 1 0.4230 0.7761 0.3803 1 Sn Sn9 1 0.5755 0.2262 0.6176 1 Sn Sn10 1 0.6443 0.5324 0.3669 1 Sn Sn11 1 0.6715 0.5974 0.0699 1 Sn Sn12 1 0.7432 0.1085 0.4063 1 Sn Sn13 1 0.7905 0.6540 0.7645 1 S S14 1 0.0356 0.3723 0.5502 1 S S15 1 0.0822 0.0523 0.7728 1 S S16 1 0.1116 0.8021 0.9747 1 S S17 1 0.1332 0.5299 0.2158 1 S S18 1 0.1971 0.0855 0.5326 1 S S19 1 0.2525 0.5994 0.8987 1 S S20 1 0.2863 0.1505 0.2698 1 S S21 1 0.3283 0.6995 0.6346 1 S S22 1 0.4727 0.2626 0.7804 1 S S23 1 0.4993 0.0013 0.9994 1 S S24 1 0.5266 0.7377 0.2205 1 S S25 1 0.6733 0.2942 0.3659 1 S S26 1 0.7155 0.8424 0.7335 1 S S27 1 0.7499 0.4057 0.0944 1 S S28 1 0.8029 0.9211 0.4641 1 S S29 1 0.8647 0.4728 0.7839 1 S S30 1 0.8879 0.1979 0.0268 1 S S31 1 0.9188 0.9455 0.2268 1 S S32 1 0.9648 0.6281 0.4492 1 ]
0.506
0.017
0.2067
0.0232
MP
AlH36C12S6(IO2)3
data_[Al3H108C36S18I9O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.9242] _cell_length_b [10.9242] _cell_length_c [24.9686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [AlH36C12S6(IO2)3] _chemical_formula_sum '[Al3 H108 C36 S18 I9 O18]' _cell_volume [2580.5061] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 3 0.0000 0.0000 0.0000 1 H H1 18 0.0125 0.5851 0.4584 1 H H2 18 0.0133 0.8245 0.1583 1 H H3 18 0.0287 0.8373 0.3936 1 H H4 18 0.0327 0.2472 0.6703 1 H H5 18 0.0352 0.4156 0.9627 1 H H6 18 0.0387 0.2908 0.5166 1 C C7 18 0.0024 0.2596 0.6296 1 C C8 18 0.0132 0.7427 0.1325 1 S S9 18 0.0647 0.5764 0.7363 1 I I10 6 0.0000 0.0000 0.2488 1 I I11 3 -0.0000 0.0000 0.5000 1 O O12 18 0.0259 0.1563 0.9570 1 ]
3.384
0.154
0.577
0.1286
MP
LuH2ClO2
data_[Lu2H4Cl2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.1883] _cell_length_b [3.5115] _cell_length_c [6.6162] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5836] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LuH2ClO2] _chemical_formula_sum '[Lu2 H4 Cl2 O4]' _cell_volume [139.1415] _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 [ Lu Lu0 2 0.2788 0.7500 0.1050 1 H H1 2 0.1282 0.2500 0.7671 1 H H2 2 0.3628 0.7500 0.6984 1 Cl Cl3 2 0.2273 0.2500 0.4193 1 O O4 2 0.1064 0.2500 0.9088 1 O O5 2 0.4565 0.7500 0.8424 1 ]
4.825
0.001
0.6642
0.0024
MP
Ba5Ru2Br2O9
data_[Ba10Ru4Br4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.9366] _cell_length_b [5.9366] _cell_length_c [25.9282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ba5Ru2Br2O9] _chemical_formula_sum '[Ba10 Ru4 Br4 O18]' _cell_volume [791.3739] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.3333 0.6667 0.1735 1 Ba Ba1 4 0.3333 0.6667 0.9137 1 Ba Ba2 2 0.3333 0.6667 0.7500 1 Ru Ru3 4 0.0000 0.0000 0.1949 1 Br Br4 4 0.3333 0.6667 0.4540 1 O O5 12 0.1598 0.3197 0.6579 1 O O6 6 0.1509 0.3019 0.2500 1 ]
0.472
0.0
0.1974
0.0
MP
H2S
data_[H32S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [8.3696] _cell_length_b [8.4853] _cell_length_c [10.4253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [73] _chemical_formula_structural [H2S] _chemical_formula_sum '[H32 S16]' _cell_volume [740.3891] _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 [ H H0 16 0.0799 0.0884 0.3117 1 H H1 16 0.1604 0.1469 0.0609 1 S S2 8 0.0305 0.0000 0.7500 1 S S3 8 0.2500 0.2433 0.5000 1 ]
4.435
0.005
0.6432
0.0088
MP
Ba2SrI6
data_[Ba4Sr2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.9945] _cell_length_b [7.9945] _cell_length_c [15.6165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Ba2SrI6] _chemical_formula_sum '[Ba4 Sr2 I12]' _cell_volume [998.0798] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.1666 1 Sr Sr1 2 0.0000 0.0000 0.5000 1 I I2 8 0.1924 0.8076 0.3403 1 I I3 4 0.2054 0.7946 0.0000 1 ]
3.943
0.024
0.6142
0.0305
MP
Rb4CO4
data_[Rb4C1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.7654] _cell_length_b [5.7654] _cell_length_c [5.7654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [Rb4CO4] _chemical_formula_sum '[Rb4 C1 O4]' _cell_volume [191.6415] _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 4 0.2777 0.2777 0.2777 1 C C1 1 0.0000 0.0000 0.0000 1 O O2 4 0.1450 0.1450 0.8550 1 ]
1.835
0.264
0.4363
0.1907
MP
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 [10.5189] _cell_length_b [8.1867] _cell_length_c [14.4413] _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 [1243.6145] _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 0.0173 0.7500 0.1708 1 Cs Cs1 4 0.1210 0.2500 0.4003 1 Hg Hg2 4 0.2222 0.2500 0.0767 1 Br Br3 8 0.1784 0.0138 0.6576 1 Br Br4 4 0.0280 0.7500 0.9114 1 Br Br5 4 0.1783 0.7500 0.4054 1 ]
2.687
0.006
0.5223
0.0101
MP
CsUCrO6
data_[Cs4U4Cr4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5913] _cell_length_b [8.4421] _cell_length_c [10.6393] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5392] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CsUCrO6] _chemical_formula_sum '[Cs4 U4 Cr4 O24]' _cell_volume [656.9077] _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 0.0377 0.7384 0.8671 1 U U1 4 0.4894 0.5176 0.6772 1 Cr Cr2 4 0.3968 0.1434 0.4433 1 O O3 4 0.1795 0.1330 0.4281 1 O O4 4 0.2412 0.5544 0.6224 1 O O5 4 0.2634 0.5196 0.2629 1 O O6 4 0.4352 0.2112 0.2878 1 O O7 4 0.4672 0.5596 0.8946 1 O O8 4 0.4742 0.1569 0.0066 1 ]
0.638
0.0
0.2399
0.0
MP
C2N2O
data_[C12N12O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.4407] _cell_length_b [9.4407] _cell_length_c [6.1607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [C2N2O] _chemical_formula_sum '[C12 N12 O6]' _cell_volume [475.5180] _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 [ C C0 6 0.1562 0.6248 0.2500 1 C C1 6 0.2069 0.5012 0.2500 1 N N2 6 0.0091 0.7876 0.7500 1 N N3 6 0.0898 0.3465 0.2500 1 O O4 6 0.0114 0.5910 0.2500 1 ]
2.209
0.327
0.4773
0.2218
MP
Cd2B2O5
data_[Cd4B4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.5227] _cell_length_b [6.4681] _cell_length_c [10.0780] _cell_angle_alpha [105.8039] _cell_angle_beta [91.3219] _cell_angle_gamma [91.2679] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cd2B2O5] _chemical_formula_sum '[Cd4 B4 O10]' _cell_volume [220.7992] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.2270 0.3475 0.5933 1 Cd Cd1 2 0.2477 0.7789 0.1250 1 B B2 2 0.3266 0.8736 0.6801 1 B B3 2 0.3283 0.3276 0.1560 1 O O4 2 0.2087 0.0790 0.6977 1 O O5 2 0.2602 0.2886 0.0175 1 O O6 2 0.2685 0.7047 0.5639 1 O O7 2 0.2765 0.5255 0.2472 1 O O8 2 0.4677 0.1549 0.2028 1 ]
2.466
0.003
0.5024
0.0058
MP
K2NiF4
data_[K4Ni2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0750] _cell_length_b [4.0750] _cell_length_c [13.1995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2NiF4] _chemical_formula_sum '[K4 Ni2 F8]' _cell_volume [219.1865] _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 0.0000 0.0000 0.3547 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.0000 0.1537 1 F F3 4 0.0000 0.5000 0.0000 1 ]
3.669
0.0
0.5966
0.0
MP
K4SnO3
data_[K32Sn8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.5890] _cell_length_b [11.5070] _cell_length_c [19.1157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [K4SnO3] _chemical_formula_sum '[K32 Sn8 O24]' _cell_volume [1449.3328] _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 0.0451 0.1104 0.2042 1 K K1 8 0.1238 0.6761 0.6548 1 K K2 8 0.2310 0.1881 0.4432 1 K K3 8 0.2446 0.0547 0.0358 1 Sn Sn4 8 0.1075 0.5665 0.8511 1 O O5 8 0.0406 0.5943 0.1556 1 O O6 8 0.0437 0.1473 0.5663 1 O O7 8 0.1243 0.0183 0.9007 1 ]
2.302
0.0
0.4867
0.0
MP
LiCuSO4F
data_[Li8Cu8S8O32F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.0357] _cell_length_b [6.1605] _cell_length_c [10.1892] _cell_angle_alpha [90.0000] _cell_angle_beta [116.3026] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiCuSO4F] _chemical_formula_sum '[Li8 Cu8 S8 O32 F8]' _cell_volume [733.5449] _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 [ Li Li0 8 0.0443 0.2595 0.9940 1 Cu Cu1 8 0.1426 0.3980 0.3331 1 S S2 8 0.1710 0.9096 0.2928 1 O O3 8 0.0857 0.0524 0.6423 1 O O4 8 0.1413 0.2831 0.8592 1 O O5 8 0.1778 0.0934 0.3928 1 O O6 8 0.2118 0.6259 0.6973 1 F F7 8 0.0261 0.4075 0.3996 1 ]
0.431
0.0
0.1858
0.0
MP
CuH11C6NO5
data_[Cu8H88C48N8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.2186] _cell_length_b [10.0587] _cell_length_c [15.2985] _cell_angle_alpha [90.0000] _cell_angle_beta [120.2931] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CuH11C6NO5] _chemical_formula_sum '[Cu8 H88 C48 N8 O40]' _cell_volume [2154.9714] _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 [ Cu Cu0 8 0.0794 0.6599 0.2474 1 H H1 8 0.0488 0.6942 0.9613 1 H H2 8 0.0779 0.2543 0.2257 1 H H3 8 0.0795 0.9391 0.5160 1 H H4 8 0.0999 0.0825 0.2128 1 H H5 8 0.1033 0.0403 0.4359 1 H H6 8 0.1297 0.4251 0.5440 1 H H7 8 0.1407 0.3874 0.1586 1 H H8 8 0.1633 0.6756 0.9715 1 H H9 8 0.1636 0.1610 0.3328 1 H H10 8 0.1912 0.0741 0.0195 1 H H11 8 0.2470 0.3557 0.1591 1 C C12 8 0.0635 0.4804 0.3873 1 C C13 8 0.0718 0.1624 0.8877 1 C C14 8 0.1036 0.3767 0.4703 1 C C15 8 0.1142 0.0585 0.9707 1 C C16 8 0.1325 0.8233 0.7511 1 C C17 8 0.2107 0.2136 0.2293 1 N N18 8 0.1952 0.3239 0.1732 1 O O19 8 0.0089 0.2104 0.6341 1 O O20 8 0.0246 0.4899 0.6498 1 O O21 8 0.1207 0.4702 0.8621 1 O O22 8 0.1210 0.1916 0.8463 1 O O23 8 0.2167 0.3579 0.7393 1 ]
0.422
0.156
0.1831
0.1299
MP
AgN3O4
data_[Ag8N24O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.9670] _cell_length_b [9.9172] _cell_length_c [14.0838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [AgN3O4] _chemical_formula_sum '[Ag8 N24 O32]' _cell_volume [833.4287] _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 0.0790 0.1051 0.1414 1 N N1 8 0.0931 0.6841 0.8705 1 N N2 8 0.0972 0.5883 0.8012 1 N N3 8 0.1556 0.6428 0.9611 1 O O4 8 0.0893 0.6350 0.7183 1 O O5 8 0.0967 0.0365 0.3170 1 O O6 8 0.1107 0.7280 0.0232 1 O O7 8 0.2378 0.0371 0.9779 1 ]
1.979
0.242
0.4528
0.1792
MP
Cs3CaFe(P2O7)2
data_[Cs12Ca4Fe4P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [9.4546] _cell_length_b [11.4214] _cell_length_c [15.3228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Cs3CaFe(P2O7)2] _chemical_formula_sum '[Cs12 Ca4 Fe4 P16 O56]' _cell_volume [1654.6337] _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 0.1274 0.6299 0.8702 1 Cs Cs1 4 0.1762 0.9894 0.0896 1 Cs Cs2 4 0.2217 0.2872 0.8042 1 Ca Ca3 4 0.0445 0.1351 0.3831 1 Fe Fe4 4 0.1502 0.6238 0.5732 1 P P5 4 0.0201 0.3549 0.0220 1 P P6 4 0.0803 0.9615 0.8281 1 P P7 4 0.0842 0.3717 0.2081 1 P P8 4 0.1515 0.3502 0.5625 1 O O9 4 0.0000 0.8136 0.3763 1 O O10 4 0.0290 0.9804 0.4869 1 O O11 4 0.0296 0.4953 0.2220 1 O O12 4 0.0310 0.0793 0.8707 1 O O13 4 0.0491 0.3666 0.6483 1 O O14 4 0.0557 0.2879 0.2824 1 O O15 4 0.0709 0.7691 0.5301 1 O O16 4 0.0814 0.9690 0.7297 1 O O17 4 0.0865 0.2570 0.5044 1 O O18 4 0.1501 0.4713 0.5150 1 O O19 4 0.1775 0.3354 0.0010 1 O O20 4 0.2044 0.6811 0.0996 1 O O21 4 0.2124 0.9131 0.8719 1 O O22 4 0.2435 0.3707 0.1811 1 ]
2.436
0.0
0.4996
0.0
MP
GaS
data_[Ga6S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6370] _cell_length_b [3.6370] _cell_length_c [26.0989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GaS] _chemical_formula_sum '[Ga6 S6]' _cell_volume [298.9770] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 6 0.0000 0.0000 0.0472 1 S S1 6 0.0000 0.0000 0.2448 1 ]
1.866
0.005
0.4399
0.0088
MP
K2ZrTe3
data_[K8Zr4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.3157] _cell_length_b [14.3660] _cell_length_c [7.0104] _cell_angle_alpha [90.0000] _cell_angle_beta [106.0067] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [K2ZrTe3] _chemical_formula_sum '[K8 Zr4 Te12]' _cell_volume [901.8191] _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 0.1018 0.1372 0.0580 1 K K1 4 0.3443 0.0363 0.6633 1 Zr Zr2 4 0.2926 0.7493 0.3092 1 Te Te3 4 0.0783 0.6508 0.9989 1 Te Te4 4 0.2738 0.5848 0.5728 1 Te Te5 4 0.4653 0.1879 0.3348 1 ]
0.374
0.0
0.1687
0.0
MP
INO4
data_[I4N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [4.5014] _cell_length_b [4.5014] _cell_length_c [18.0053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [INO4] _chemical_formula_sum '[I4 N4 O16]' _cell_volume [364.8349] _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 [ I I0 4 0.0000 0.0000 0.0000 1 N N1 4 0.0000 0.0000 0.5000 1 O O2 16 0.1735 0.3200 0.7956 1 ]
1.694
0.483
0.4191
0.2891
MP
AlH15(OF)6
data_[Al2H30O12F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.1836] _cell_length_b [8.1944] _cell_length_c [8.1979] _cell_angle_alpha [74.3129] _cell_angle_beta [74.7723] _cell_angle_gamma [75.2404] _symmetry_Int_Tables_number [2] _chemical_formula_structural [AlH15(OF)6] _chemical_formula_sum '[Al2 H30 O12 F12]' _cell_volume [500.5999] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 Al Al1 1 0.5000 0.5000 0.5000 1 H H2 2 0.0478 0.8121 0.7033 1 H H3 2 0.0918 0.2455 0.4315 1 H H4 2 0.1222 0.6320 0.6368 1 H H5 2 0.1323 0.6212 0.1357 1 H H6 2 0.1395 0.1263 0.6319 1 H H7 2 0.1867 0.2898 0.9495 1 H H8 2 0.2115 0.3127 0.5498 1 H H9 2 0.2545 0.4082 0.0690 1 H H10 2 0.2881 0.9482 0.1887 1 H H11 2 0.3131 0.5457 0.2029 1 H H12 2 0.3594 0.8670 0.3742 1 H H13 2 0.3730 0.3614 0.8691 1 H H14 2 0.3769 0.8629 0.8688 1 H H15 2 0.4091 0.0681 0.2545 1 H H16 2 0.4539 0.7955 0.6888 1 O O17 2 0.0165 0.7165 0.6731 1 O O18 2 0.1819 0.2112 0.5239 1 O O19 2 0.2169 0.5150 0.1725 1 O O20 2 0.2881 0.3185 0.9763 1 O O21 2 0.3178 0.9745 0.2894 1 O O22 2 0.4837 0.8270 0.7845 1 F F23 2 0.0335 0.2241 0.9254 1 F F24 2 0.0783 0.9717 0.7761 1 F F25 2 0.2227 0.9236 0.0349 1 F F26 2 0.2760 0.4660 0.5736 1 F F27 2 0.4229 0.7235 0.5290 1 F F28 2 0.4727 0.5754 0.2748 1 ]
6.131
0.0
0.7246
0.0
MP
MnCd4S5
data_[Mn3Cd12S15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1648] _cell_length_b [4.1648] _cell_length_c [50.8098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [MnCd4S5] _chemical_formula_sum '[Mn3 Cd12 S15]' _cell_volume [763.2563] _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 [ Mn Mn0 3 0.0000 0.0000 0.4004 1 Cd Cd1 3 0.0000 0.0000 0.0013 1 Cd Cd2 3 0.0000 0.0000 0.1997 1 Cd Cd3 3 0.0000 0.0000 0.6002 1 Cd Cd4 3 0.0000 0.0000 0.7981 1 S S5 3 0.0000 0.0000 0.1493 1 S S6 3 0.0000 0.0000 0.3528 1 S S7 3 0.0000 0.0000 0.5500 1 S S8 3 0.0000 0.0000 0.7472 1 S S9 3 0.0000 0.0000 0.9508 1 ]
0.242
0.017
0.1242
0.0232
MP
Rb3P6N11
data_[Rb12P24N44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_132] _cell_length_a [10.6142] _cell_length_b [10.6142] _cell_length_c [10.6142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [213] _chemical_formula_structural [Rb3P6N11] _chemical_formula_sum '[Rb12 P24 N44]' _cell_volume [1195.8181] _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 0.0108 0.4892 0.5108 1 Rb Rb1 4 0.1250 0.6250 0.8750 1 P P2 24 0.0420 0.8204 0.5470 1 N N3 24 0.0109 0.3452 0.2770 1 N N4 12 0.0594 0.8750 0.6906 1 N N5 8 0.0518 0.9482 0.4482 1 ]
4.058
0.0
0.6213
0.0
MP
Rb5Nd2W(NO3)11
data_[Rb20Nd8W4N44O132] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.4464] _cell_length_b [15.1832] _cell_length_c [14.4912] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5528] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Rb5Nd2W(NO3)11] _chemical_formula_sum '[Rb20 Nd8 W4 N44 O132]' _cell_volume [3430.5448] _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 0.1735 0.3849 0.4714 1 Rb Rb1 8 0.2038 0.0710 0.7665 1 Rb Rb2 4 0.0000 0.3879 0.7500 1 Nd Nd3 8 0.0897 0.2010 0.1169 1 W W4 4 0.0000 0.1498 0.7500 1 N N5 8 0.0902 0.3795 0.2199 1 N N6 8 0.0925 0.1706 0.5238 1 N N7 8 0.1077 0.3579 0.9921 1 N N8 8 0.1596 0.0697 0.0051 1 N N9 8 0.2318 0.3417 0.7350 1 N N10 4 0.0000 0.1011 0.2500 1 O O11 8 0.0254 0.3597 0.1476 1 O O12 8 0.0311 0.0610 0.1926 1 O O13 8 0.0312 0.1282 0.5386 1 O O14 8 0.0431 0.3067 0.9617 1 O O15 8 0.0750 0.2161 0.4450 1 O O16 8 0.1029 0.4556 0.2548 1 O O17 8 0.1153 0.4247 0.9454 1 O O18 8 0.1448 0.3181 0.2563 1 O O19 8 0.1456 0.1493 0.9757 1 O O20 8 0.1517 0.0522 0.0887 1 O O21 8 0.1607 0.3633 0.6764 1 O O22 8 0.1645 0.3376 0.0727 1 O O23 8 0.1669 0.1703 0.5829 1 O O24 8 0.1786 0.0115 0.9550 1 O O25 8 0.1981 0.1328 0.2781 1 O O26 8 0.2381 0.2949 0.8098 1 O O27 4 0.0000 0.1853 0.2500 1 ]
1.39
0.251
0.3781
0.1839
MP
Ti4Bi2O11
data_[Ti16Bi8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.8928] _cell_length_b [3.8174] _cell_length_c [15.1768] _cell_angle_alpha [90.0000] _cell_angle_beta [93.0318] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ti4Bi2O11] _chemical_formula_sum '[Ti16 Bi8 O44]' _cell_volume [861.6142] _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 8 0.0510 0.2495 0.6404 1 Ti Ti1 8 0.1467 0.2610 0.0168 1 Bi Bi2 8 0.1803 0.1850 0.3202 1 O O3 8 0.0547 0.2491 0.9247 1 O O4 8 0.0786 0.2517 0.1282 1 O O5 8 0.1372 0.2473 0.5347 1 O O6 8 0.1828 0.2630 0.7243 1 O O7 8 0.2309 0.2387 0.9176 1 O O8 4 0.0000 0.2296 0.7500 1 ]
2.097
0.009
0.4657
0.014
MP
K4Mo6Se25O
data_[K8Mo12Se50O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.7022] _cell_length_b [17.5556] _cell_length_c [11.9675] _cell_angle_alpha [90.0000] _cell_angle_beta [120.1633] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [K4Mo6Se25O] _chemical_formula_sum '[K8 Mo12 Se50 O2]' _cell_volume [2307.3300] _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 0.1499 0.3291 0.3788 1 K K1 4 0.1516 0.3313 0.8800 1 Mo Mo2 4 0.2314 0.0817 0.1251 1 Mo Mo3 4 0.2373 0.0958 0.6382 1 Mo Mo4 2 0.4747 0.5000 0.4933 1 Mo Mo5 2 0.4895 0.5000 0.9936 1 Se Se6 4 0.0087 0.1513 0.5469 1 Se Se7 4 0.0144 0.1516 0.0279 1 Se Se8 4 0.0578 0.1028 0.3936 1 Se Se9 4 0.0633 0.0977 0.8809 1 Se Se10 4 0.3166 0.1811 0.3119 1 Se Se11 4 0.3244 0.1922 0.8267 1 Se Se12 4 0.3495 0.2096 0.1375 1 Se Se13 4 0.3611 0.2224 0.6536 1 Se Se14 2 0.1493 0.0000 0.2390 1 Se Se15 2 0.2436 0.5000 0.3092 1 Se Se16 2 0.2574 0.5000 0.8116 1 Se Se17 2 0.2917 0.5000 0.5310 1 Se Se18 2 0.3053 0.5000 0.0320 1 Se Se19 2 0.3401 0.0000 0.5491 1 Se Se20 2 0.3407 0.0000 0.0324 1 Se Se21 2 0.4282 0.0000 0.7771 1 Se Se22 2 0.4342 0.0000 0.2579 1 O O23 2 0.1488 0.0000 0.6564 1 ]
0.769
0.37
0.2694
0.2415
MP
Li6Ag3F10
data_[Li24Ag12F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [19.8135] _cell_length_b [9.2039] _cell_length_c [5.5623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [Li6Ag3F10] _chemical_formula_sum '[Li24 Ag12 F40]' _cell_volume [1014.3578] _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 0.0175 0.2765 0.7361 1 Li Li1 4 0.0447 0.0129 0.8766 1 Li Li2 4 0.1054 0.4554 0.3275 1 Li Li3 4 0.1471 0.2697 0.8680 1 Li Li4 4 0.2023 0.7269 0.2554 1 Li Li5 4 0.2341 0.5797 0.6875 1 Ag Ag6 4 0.0796 0.5993 0.8209 1 Ag Ag7 4 0.1034 0.0754 0.3551 1 Ag Ag8 4 0.2259 0.9173 0.6993 1 F F9 4 0.0151 0.9077 0.1408 1 F F10 4 0.0309 0.5527 0.1732 1 F F11 4 0.0660 0.1990 0.0174 1 F F12 4 0.1012 0.3066 0.5678 1 F F13 4 0.1154 0.9343 0.6996 1 F F14 4 0.1481 0.6092 0.5061 1 F F15 4 0.1681 0.4333 0.0704 1 F F16 4 0.2038 0.9340 0.2899 1 F F17 4 0.2201 0.1487 0.9109 1 F F18 4 0.2267 0.7169 0.9303 1 ]
0.094
0.08
0.0614
0.0783
MP
Li2Te2O5
data_[Li8Te8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.6083] _cell_length_b [4.8682] _cell_length_c [12.2943] _cell_angle_alpha [90.0000] _cell_angle_beta [122.6945] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Li2Te2O5] _chemical_formula_sum '[Li8 Te8 O20]' _cell_volume [534.3192] _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 0.0763 0.7062 0.4906 1 Li Li1 4 0.0769 0.1812 0.8245 1 Te Te2 4 0.2986 0.1810 0.6489 1 Te Te3 4 0.2999 0.6700 0.8749 1 O O4 4 0.1110 0.2142 0.0055 1 O O5 4 0.1112 0.7299 0.3436 1 O O6 4 0.2325 0.1767 0.2881 1 O O7 4 0.2394 0.6743 0.1698 1 O O8 4 0.3787 0.0161 0.5455 1 ]
3.509
0.0
0.5858
0.0
MP
KAgPSe3
data_[K12Ag12P12Se36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6597] _cell_length_b [11.4199] _cell_length_c [21.3219] _cell_angle_alpha [90.0000] _cell_angle_beta [93.1918] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [KAgPSe3] _chemical_formula_sum '[K12 Ag12 P12 Se36]' _cell_volume [2105.3125] _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 [ K K0 4 0.1365 0.0251 0.8999 1 K K1 4 0.1877 0.6559 0.2095 1 K K2 4 0.4681 0.2079 0.4907 1 Ag Ag3 4 0.1313 0.2192 0.6027 1 Ag Ag4 4 0.1814 0.5382 0.8637 1 Ag Ag5 4 0.4600 0.1571 0.7220 1 P P6 4 0.0707 0.5756 0.0256 1 P P7 4 0.2717 0.0733 0.2301 1 P P8 4 0.4039 0.0419 0.1398 1 Se Se9 4 0.0861 0.1665 0.4129 1 Se Se10 4 0.0877 0.5601 0.7354 1 Se Se11 4 0.1560 0.6958 0.9520 1 Se Se12 4 0.1739 0.2468 0.7272 1 Se Se13 4 0.2355 0.0756 0.0594 1 Se Se14 4 0.2691 0.0108 0.5772 1 Se Se15 4 0.4094 0.6762 0.3540 1 Se Se16 4 0.4474 0.0544 0.3108 1 Se Se17 4 0.4836 0.6414 0.6465 1 ]
1.37
0.0
0.3752
0.0
MP
Ba2LaI7
data_[Ba8La4I28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [18.4919] _cell_length_b [9.2932] _cell_length_c [11.7341] _cell_angle_alpha [90.0000] _cell_angle_beta [123.1446] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ba2LaI7] _chemical_formula_sum '[Ba8 La4 I28]' _cell_volume [1688.3820] _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 0.1988 0.4942 0.8067 1 La La1 4 0.0000 0.0134 0.2500 1 I I2 8 0.0880 0.1565 0.5790 1 I I3 8 0.1296 0.2474 0.9619 1 I I4 8 0.1967 0.8775 0.8525 1 I I5 4 0.0000 0.3808 0.2500 1 ]
1.871
0.064
0.4405
0.0659
MP
PbS
data_[Pb2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.1692] _cell_length_b [4.1692] _cell_length_c [7.3413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [PbS] _chemical_formula_sum '[Pb2 S2]' _cell_volume [110.5141] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pb Pb0 2 0.0000 0.0000 0.0000 1 S S1 2 0.3333 0.6667 0.2500 1 ]
0.012
0.062
0.0122
0.0643
MP
Cs3Fe2F9
data_[Cs6Fe4F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.4574] _cell_length_b [6.4574] _cell_length_c [15.1719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Cs3Fe2F9] _chemical_formula_sum '[Cs6 Fe4 F18]' _cell_volume [547.8748] _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 0.4329 1 Cs Cs1 2 0.3333 0.6667 0.7500 1 Fe Fe2 4 0.0000 0.0000 0.1530 1 F F3 12 0.1497 0.2993 0.5950 1 F F4 6 0.1318 0.2636 0.2500 1 ]
4.042
0.0
0.6203
0.0
MP
TbPO4
data_[Tb4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3374] _cell_length_b [6.8509] _cell_length_c [8.0116] _cell_angle_alpha [90.0000] _cell_angle_beta [126.0268] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [TbPO4] _chemical_formula_sum '[Tb4 P4 O16]' _cell_volume [281.3116] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1887 0.1532 0.2837 1 P P1 4 0.3108 0.6613 0.1978 1 O O2 4 0.1178 0.6627 0.6157 1 O O3 4 0.1831 0.5013 0.2485 1 O O4 4 0.3441 0.6015 0.0277 1 O O5 4 0.4062 0.2103 0.1202 1 ]
5.892
0.04
0.7145
0.0456
MP
LiCuF3
data_[Li4Cu4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9993] _cell_length_b [5.2645] _cell_length_c [8.6006] _cell_angle_alpha [89.9662] _cell_angle_beta [89.7343] _cell_angle_gamma [89.9756] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiCuF3] _chemical_formula_sum '[Li4 Cu4 F12]' _cell_volume [226.3566] _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 1 0.4916 0.5163 0.8322 1 Li Li1 1 0.4985 0.9980 0.3122 1 Li Li2 1 0.9962 0.4973 0.8017 1 Li Li3 1 0.9999 0.0028 0.3308 1 Cu Cu4 1 0.0013 0.9989 0.6515 1 Cu Cu5 1 0.0017 0.9995 0.0048 1 Cu Cu6 1 0.5010 0.4986 0.5040 1 Cu Cu7 1 0.5015 0.4981 0.1513 1 F F8 1 0.1823 0.8206 0.8272 1 F F9 1 0.2219 0.8552 0.4904 1 F F10 1 0.2224 0.8603 0.1670 1 F F11 1 0.2782 0.3586 0.6663 1 F F12 1 0.2825 0.3515 0.9918 1 F F13 1 0.3185 0.3243 0.3285 1 F F14 1 0.6819 0.6741 0.3282 1 F F15 1 0.7197 0.6490 0.9915 1 F F16 1 0.7223 0.6407 0.6656 1 F F17 1 0.7767 0.1397 0.1674 1 F F18 1 0.7796 0.1447 0.4922 1 F F19 1 0.8222 0.1721 0.8278 1 ]
0.41
0.029
0.1796
0.0354
MP
La2ZnCoO6
data_[La4Zn2Co2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 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 [5.4686] _cell_length_b [5.4729] _cell_length_c [9.6061] _cell_angle_alpha [91.5454] _cell_angle_beta [105.5728] _cell_angle_gamma [118.5485] _symmetry_Int_Tables_number [2] _chemical_formula_structural [La2ZnCoO6] _chemical_formula_sum '[La4 Zn2 Co2 O12]' _cell_volume [239.1426] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2476 0.1255 0.3723 1 Zn Zn1 2 0.4999 0.7498 0.2482 1 Co Co2 2 0.0000 0.0000 0.0000 1 O O3 4 0.1698 0.0804 0.8442 1 O O4 4 0.2337 0.3945 0.0866 1 O O5 4 0.3054 0.4435 0.6163 1 ]
0.578
0.008
0.2253
0.0128
MP
PbS
data_[Pb4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0064] _cell_length_b [6.0064] _cell_length_c [6.0064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PbS] _chemical_formula_sum '[Pb4 S4]' _cell_volume [216.6969] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pb Pb0 4 0.0000 0.0000 0.0000 1 S S1 4 0.0000 0.0000 0.5000 1 ]
0.467
0.0
0.196
0.0
MP
Li3Co3SbO8
data_[Li6Co6Sb2O16] 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 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0885] _cell_length_b [6.1079] _cell_length_c [8.4473] _cell_angle_alpha [90.6896] _cell_angle_beta [90.8574] _cell_angle_gamma [91.2894] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li3Co3SbO8] _chemical_formula_sum '[Li6 Co6 Sb2 O16]' _cell_volume [313.9983] _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 0.2487 0.7491 0.7465 1 Li Li1 1 0.0000 0.0000 0.5000 1 Li Li2 1 0.0000 0.5000 0.5000 1 Li Li3 1 0.5000 0.0000 0.0000 1 Li Li4 1 0.5000 0.5000 0.0000 1 Co Co5 2 0.2441 0.7576 0.2571 1 Co Co6 1 0.0000 0.0000 0.0000 1 Co Co7 1 0.0000 0.5000 0.0000 1 Co Co8 1 0.5000 0.0000 0.5000 1 Co Co9 1 0.5000 0.5000 0.5000 1 Sb Sb10 2 0.2506 0.2525 0.2508 1 O O11 2 0.0194 0.4827 0.2457 1 O O12 2 0.0208 0.0139 0.2526 1 O O13 2 0.2281 0.7337 0.0210 1 O O14 2 0.2433 0.2597 0.0155 1 O O15 2 0.2573 0.7470 0.4792 1 O O16 2 0.2748 0.2655 0.4885 1 O O17 2 0.4747 0.0167 0.2488 1 O O18 2 0.4856 0.4912 0.2698 1 ]
0.893
0.094
0.2947
0.0886
MP
Na2V2O5
data_[Na8V8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [15.5168] _cell_length_b [5.5754] _cell_length_c [5.4111] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3275] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Na2V2O5] _chemical_formula_sum '[Na8 V8 O20]' _cell_volume [438.9686] _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 0.1423 0.2778 0.8929 1 Na Na1 4 0.3576 0.2206 0.1073 1 V V2 4 0.2497 0.2512 0.4885 1 V V3 4 0.4999 0.3197 0.7918 1 O O4 4 0.0002 0.1203 0.6360 1 O O5 4 0.1081 0.3113 0.3325 1 O O6 4 0.2385 0.0173 0.7126 1 O O7 4 0.2613 0.4853 0.2598 1 O O8 4 0.3913 0.1896 0.6151 1 ]
0.83
0.054
0.2822
0.0577
MP
OsC4ClO4
data_[Os8C32Cl8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [9.4815] _cell_length_b [9.9422] _cell_length_c [16.0632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [OsC4ClO4] _chemical_formula_sum '[Os8 C32 Cl8 O32]' _cell_volume [1514.2399] _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 [ Os Os0 4 0.0274 0.5250 0.3624 1 Os Os1 4 0.1848 0.4964 0.9364 1 C C2 4 0.0012 0.0112 0.5150 1 C C3 4 0.0363 0.0268 0.0203 1 C C4 4 0.0578 0.7147 0.3595 1 C C5 4 0.1249 0.5070 0.2550 1 C C6 4 0.1283 0.3563 0.8563 1 C C7 4 0.1483 0.6397 0.8607 1 C C8 4 0.1625 0.0349 0.1818 1 C C9 4 0.2251 0.3788 0.5158 1 Cl Cl10 4 0.0085 0.2774 0.3659 1 Cl Cl11 4 0.2473 0.3082 0.0294 1 O O12 4 0.0740 0.0240 0.9522 1 O O13 4 0.0784 0.8292 0.3529 1 O O14 4 0.0970 0.2709 0.8114 1 O O15 4 0.1148 0.0243 0.4906 1 O O16 4 0.1226 0.7282 0.8163 1 O O17 4 0.1742 0.3067 0.5632 1 O O18 4 0.1853 0.4978 0.1930 1 O O19 4 0.2232 0.9563 0.7066 1 ]
2.479
0.135
0.5036
0.1166
MP
Li2Ti2CoO6
data_[Li8Ti8Co4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [9.0548] _cell_length_b [5.1209] _cell_length_c [10.4215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Li2Ti2CoO6] _chemical_formula_sum '[Li8 Ti8 Co4 O24]' _cell_volume [483.2344] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.0820 0.2500 1 Ti Ti1 8 0.1613 0.0000 0.5000 1 Co Co2 4 0.0000 0.0000 0.0000 1 O O3 16 0.1846 0.1806 0.8924 1 O O4 8 0.0000 0.1543 0.5970 1 ]
2.353
0.088
0.4917
0.0842
MP
Li3BePCO7
data_[Li6Be2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.7829] _cell_length_b [6.2180] _cell_length_c [8.2212] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7896] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Li3BePCO7] _chemical_formula_sum '[Li6 Be2 P2 C2 O14]' _cell_volume [244.2099] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2253 0.0170 0.7582 1 Li Li1 2 0.2497 0.2500 0.1202 1 Be Be2 2 0.2247 0.7500 0.3637 1 P P3 2 0.2684 0.2500 0.4270 1 C C4 2 0.2529 0.7500 0.0527 1 O O5 4 0.1849 0.0547 0.3183 1 O O6 2 0.0132 0.2500 0.9289 1 O O7 2 0.1247 0.2500 0.5923 1 O O8 2 0.3506 0.7500 0.9072 1 O O9 2 0.4101 0.7500 0.5342 1 O O10 2 0.4235 0.7500 0.1817 1 ]
5.286
0.08
0.6871
0.0783
MP
Nd3NCl6
data_[Nd24N8Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [10.5795] _cell_length_b [11.3603] _cell_length_c [16.5125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [Nd3NCl6] _chemical_formula_sum '[Nd24 N8 Cl48]' _cell_volume [1984.5832] _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 [ Nd Nd0 8 0.0122 0.2126 0.9519 1 Nd Nd1 8 0.1402 0.0207 0.5612 1 Nd Nd2 8 0.1556 0.0376 0.3231 1 N N3 8 0.0485 0.0926 0.4395 1 Cl Cl4 8 0.0286 0.6839 0.8749 1 Cl Cl5 8 0.1040 0.5766 0.2277 1 Cl Cl6 8 0.1312 0.5663 0.6602 1 Cl Cl7 8 0.1440 0.5292 0.4457 1 Cl Cl8 8 0.1660 0.2164 0.8144 1 Cl Cl9 8 0.2485 0.2144 0.0443 1 ]
3.445
0.009
0.5814
0.014
MP
Ba3TiNb4O15
data_[Ba6Ti2Nb8O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4bm] _cell_length_a [12.6906] _cell_length_b [12.6906] _cell_length_c [4.1344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [100] _chemical_formula_structural [Ba3TiNb4O15] _chemical_formula_sum '[Ba6 Ti2 Nb8 O30]' _cell_volume [665.8470] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1632 0.3368 0.9794 1 Ba Ba1 2 0.0000 0.0000 0.9868 1 Ti Ti2 2 0.0000 0.5000 0.4514 1 Nb Nb3 8 0.0734 0.7833 0.4681 1 O O4 8 0.0063 0.3453 0.5142 1 O O5 8 0.0683 0.1404 0.5138 1 O O6 8 0.0751 0.7914 0.0141 1 O O7 4 0.2186 0.7186 0.5120 1 O O8 2 0.0000 0.5000 0.0293 1 ]
2.452
0.015
0.5011
0.021
MP
Ga2Sb2H16C4S7N2
data_[Ga8Sb8H64C16S28N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.3585] _cell_length_b [12.7462] _cell_length_c [16.4104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6683] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ga2Sb2H16C4S7N2] _chemical_formula_sum '[Ga8 Sb8 H64 C16 S28 N8]' _cell_volume [2166.5467] _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 4 0.1002 0.0673 0.2830 1 Ga Ga1 4 0.3956 0.2009 0.2752 1 Sb Sb2 4 0.1055 0.1587 0.7474 1 Sb Sb3 4 0.3914 0.5775 0.7569 1 H H4 4 0.0636 0.1379 0.9425 1 H H5 4 0.0666 0.0879 0.0456 1 H H6 4 0.0943 0.2246 0.0275 1 H H7 4 0.1159 0.7378 0.0849 1 H H8 4 0.1263 0.6549 0.9959 1 H H9 4 0.1947 0.5678 0.1190 1 H H10 4 0.2366 0.0113 0.9037 1 H H11 4 0.2406 0.5401 0.5061 1 H H12 4 0.2470 0.7461 0.5156 1 H H13 4 0.2880 0.1346 0.0555 1 H H14 4 0.2885 0.1821 0.9603 1 H H15 4 0.2995 0.5191 0.9929 1 H H16 4 0.3101 0.6618 0.1359 1 H H17 4 0.3847 0.0115 0.9603 1 H H18 4 0.4037 0.5062 0.0805 1 H H19 4 0.4197 0.6180 0.0145 1 C C20 4 0.1072 0.1453 0.0035 1 C C21 4 0.1808 0.6975 0.0431 1 C C22 4 0.2797 0.0189 0.9647 1 C C23 4 0.3521 0.5617 0.0410 1 S S24 4 0.0238 0.0437 0.6371 1 S S25 4 0.0346 0.6889 0.2768 1 S S26 4 0.1932 0.5297 0.6803 1 S S27 4 0.2510 0.1415 0.3690 1 S S28 4 0.2980 0.2105 0.6687 1 S S29 4 0.4727 0.6905 0.6466 1 S S30 4 0.4734 0.5739 0.2778 1 N N31 4 0.2482 0.1248 0.9974 1 N N32 4 0.2587 0.6210 0.0912 1 ]
2.756
0.021
0.5282
0.0275
MP
Ge2SeS
data_[Ge4Se2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.7857] _cell_length_b [4.4839] _cell_length_c [10.9155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Ge2SeS] _chemical_formula_sum '[Ge4 Se2 S2]' _cell_volume [185.2885] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 2 0.0000 0.1457 0.6280 1 Ge Ge1 2 0.5000 0.3913 0.3784 1 Se Se2 2 0.5000 0.2428 0.1468 1 S S3 2 0.0000 0.2589 0.8467 1 ]
1.134
0.006
0.3382
0.0101
MP
Bi10Te2Br4O17
data_[Bi20Te4Br8O34] 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 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [5.6037] _cell_length_b [5.6037] _cell_length_c [37.9264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Bi10Te2Br4O17] _chemical_formula_sum '[Bi20 Te4 Br8 O34]' _cell_volume [1190.9587] _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 [ Bi Bi0 4 0.0000 0.5000 0.2522 1 Bi Bi1 4 0.0000 0.5000 0.4987 1 Bi Bi2 2 0.0000 0.0000 0.0682 1 Bi Bi3 2 0.0000 0.0000 0.1881 1 Bi Bi4 2 0.0000 0.0000 0.4309 1 Bi Bi5 2 0.0000 0.0000 0.5681 1 Bi Bi6 2 0.0000 0.0000 0.6836 1 Bi Bi7 2 0.0000 0.0000 0.9312 1 Te Te8 2 0.0000 0.0000 0.3125 1 Te Te9 2 0.0000 0.0000 0.8250 1 Br Br10 4 0.0000 0.5000 0.1326 1 Br Br11 4 0.0000 0.5000 0.3806 1 O O12 8 0.2297 0.2297 0.8005 1 O O13 8 0.2423 0.2423 0.7155 1 O O14 8 0.2499 0.2499 0.4610 1 O O15 8 0.2500 0.2500 0.0402 1 O O16 2 0.0000 0.0000 0.2631 1 ]
1.023
0.037
0.319
0.0429
MP
Sr3Ta2O8
data_[Sr12Ta8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.5133] _cell_length_b [9.2094] _cell_length_c [9.4360] _cell_angle_alpha [90.0000] _cell_angle_beta [112.9649] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sr3Ta2O8] _chemical_formula_sum '[Sr12 Ta8 O32]' _cell_volume [841.1904] _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 8 0.1758 0.4387 0.5032 1 Sr Sr1 4 0.0000 0.2765 0.7500 1 Ta Ta2 8 0.0692 0.1398 0.1197 1 O O3 8 0.0233 0.0779 0.6076 1 O O4 8 0.0566 0.3339 0.0354 1 O O5 8 0.1161 0.1812 0.3513 1 O O6 8 0.2363 0.3975 0.8205 1 ]
4.082
0.058
0.6227
0.061
MP
Na3VAsCO7
data_[Na6V2As2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.3099] _cell_length_b [7.0011] _cell_length_c [9.1638] _cell_angle_alpha [90.0000] _cell_angle_beta [91.4816] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Na3VAsCO7] _chemical_formula_sum '[Na6 V2 As2 C2 O14]' _cell_volume [340.5487] _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 0.2484 0.5082 0.2632 1 Na Na1 2 0.2660 0.2500 0.9195 1 V V2 2 0.2806 0.7500 0.6625 1 As As3 2 0.2077 0.2500 0.5855 1 C C4 2 0.2176 0.7500 0.9452 1 O O5 4 0.2901 0.0573 0.6949 1 O O6 2 0.0201 0.7500 0.8565 1 O O7 2 0.1164 0.7500 0.4429 1 O O8 2 0.1939 0.7500 0.0850 1 O O9 2 0.3436 0.2500 0.4176 1 O O10 2 0.4398 0.7500 0.8870 1 ]
1.485
0.046
0.3916
0.0509
MP
Li2CuP2O7
data_[Li4Cu2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3090] _cell_length_b [6.2706] _cell_length_c [8.8903] _cell_angle_alpha [110.2890] _cell_angle_beta [91.8264] _cell_angle_gamma [105.5023] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2CuP2O7] _chemical_formula_sum '[Li4 Cu2 P4 O14]' _cell_volume [264.9474] _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 0.0812 0.7634 0.0132 1 Li Li1 2 0.3282 0.2164 0.7529 1 Cu Cu2 2 0.1144 0.6072 0.3782 1 P P3 2 0.2322 0.1402 0.3906 1 P P4 2 0.4082 0.3028 0.1152 1 O O5 2 0.0445 0.3017 0.4149 1 O O6 2 0.0592 0.8786 0.3304 1 O O7 2 0.2600 0.4935 0.1757 1 O O8 2 0.2635 0.1234 0.9505 1 O O9 2 0.2974 0.5855 0.8729 1 O O10 2 0.3717 0.1512 0.2345 1 O O11 2 0.4386 0.2188 0.5343 1 ]
0.491
0.089
0.2026
0.0849
MP
Rb2MnV2(ClO3)2
data_[Rb4Mn2V4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [5.6021] _cell_length_b [17.8003] _cell_length_c [5.3453] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3450] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Rb2MnV2(ClO3)2] _chemical_formula_sum '[Rb4 Mn2 V4 Cl4 O12]' _cell_volume [532.8839] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.4752 0.1271 0.8508 1 Mn Mn1 2 0.4983 0.5000 0.3945 1 V V2 4 0.4770 0.2995 0.3390 1 Cl Cl3 2 0.0185 0.0000 0.9162 1 Cl Cl4 2 0.0485 0.5000 0.3822 1 O O5 4 0.0598 0.1136 0.4425 1 O O6 4 0.1844 0.2730 0.4510 1 O O7 4 0.4698 0.2979 0.0299 1 ]
1.944
0.017
0.4489
0.0232
MP
CaHfO3
data_[Ca1Hf1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1051] _cell_length_b [4.1051] _cell_length_c [4.1051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaHfO3] _chemical_formula_sum '[Ca1 Hf1 O3]' _cell_volume [69.1784] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
3.661
0.16
0.5961
0.1324
MP
Er2Sb2O7
data_[Er12Sb12O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [7.5171] _cell_length_b [7.5171] _cell_length_c [18.4252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [152] _chemical_formula_structural [Er2Sb2O7] _chemical_formula_sum '[Er12 Sb12 O42]' _cell_volume [901.6614] _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 [ Er Er0 6 0.1753 0.6755 0.0112 1 Er Er1 3 0.0000 0.8342 0.6667 1 Er Er2 3 0.0000 0.8342 0.1667 1 Sb Sb3 6 0.1691 0.6699 0.5016 1 Sb Sb4 3 0.0000 0.3045 0.6667 1 Sb Sb5 3 0.0000 0.3260 0.1667 1 O O6 6 0.0070 0.8069 0.5312 1 O O7 6 0.0122 0.3366 0.2914 1 O O8 6 0.0185 0.8512 0.2840 1 O O9 6 0.0400 0.4182 0.8141 1 O O10 6 0.1143 0.6643 0.3938 1 O O11 6 0.2002 0.6712 0.1385 1 O O12 6 0.2286 0.6839 0.6076 1 ]
1.751
0.088
0.4262
0.0842
MP
Zr(CdN)4
data_[Zr2Cd8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0323] _cell_length_b [6.0616] _cell_length_c [8.9677] _cell_angle_alpha [80.1955] _cell_angle_beta [72.1167] _cell_angle_gamma [68.4911] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Zr(CdN)4] _chemical_formula_sum '[Zr2 Cd8 N8]' _cell_volume [289.7158] _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 0.3864 0.2786 0.7752 1 Cd Cd1 2 0.0463 0.7554 0.4276 1 Cd Cd2 2 0.1724 0.2872 0.1951 1 Cd Cd3 2 0.2304 0.7591 1.0000 1 Cd Cd4 2 0.4925 0.7465 0.5859 1 N N5 2 0.1542 0.4603 0.6309 1 N N6 2 0.1820 0.1510 0.9815 1 N N7 2 0.3161 0.9664 0.3862 1 N N8 2 0.4628 0.4778 0.1884 1 ]
0.279
0.35
0.1375
0.2325
MP
Cu6MoC20S4N5Cl9
data_[Cu24Mo4C80S16N20Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [18.4482] _cell_length_b [10.5114] _cell_length_c [19.6038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Cu6MoC20S4N5Cl9] _chemical_formula_sum '[Cu24 Mo4 C80 S16 N20 Cl36]' _cell_volume [3801.5005] _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 [ Cu Cu0 8 0.1028 0.1019 0.2023 1 Cu Cu1 8 0.1202 0.1211 0.5603 1 Cu Cu2 4 0.0000 0.2067 0.7020 1 Cu Cu3 4 0.0000 0.2396 0.0595 1 Mo Mo4 4 0.0000 0.0000 0.1220 1 C C5 8 0.0501 0.3861 0.3702 1 C C6 8 0.1150 0.4552 0.6230 1 C C7 8 0.1186 0.1165 0.8794 1 C C8 8 0.1620 0.4997 0.6805 1 C C9 8 0.1676 0.2689 0.8816 1 C C10 8 0.1697 0.3990 0.1275 1 C C11 8 0.1740 0.1598 0.9305 1 C C12 8 0.2140 0.4438 0.6303 1 C C13 8 0.2180 0.1172 0.8709 1 C C14 4 0.0000 0.2397 0.3909 1 C C15 4 0.0000 0.3642 0.4289 1 S S16 8 0.1007 0.1007 0.0850 1 S S17 4 0.0000 0.0001 0.7382 1 S S18 4 0.0000 0.2030 0.5848 1 N N19 8 0.1638 0.1758 0.8249 1 N N20 8 0.1709 0.4990 0.0739 1 N N21 4 0.0000 0.3132 0.3259 1 Cl Cl22 8 0.1607 0.1602 0.6645 1 Cl Cl23 8 0.1667 0.1620 0.4645 1 Cl Cl24 8 0.1759 0.1761 0.2736 1 Cl Cl25 4 0.0000 0.3213 0.1638 1 Cl Cl26 4 0.0000 0.3338 0.9644 1 Cl Cl27 4 0.0000 0.3573 0.7718 1 ]
0.106
1.482
0.0673
0.5642
MP
KAs4IO6
data_[K1As4I1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.3633] _cell_length_b [5.3633] _cell_length_c [9.5636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [KAs4IO6] _chemical_formula_sum '[K1 As4 I1 O6]' _cell_volume [238.2396] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 As As1 4 0.3333 0.6667 0.7853 1 I I2 1 0.0000 0.0000 0.0000 1 O O3 6 0.0000 0.5000 0.3191 1 ]
2.338
0.0
0.4902
0.0
MP
H12C4Se(NO)2
data_[H48C16Se4N8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0388] _cell_length_b [9.8071] _cell_length_c [11.3509] _cell_angle_alpha [90.0000] _cell_angle_beta [111.5831] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [H12C4Se(NO)2] _chemical_formula_sum '[H48 C16 Se4 N8 O8]' _cell_volume [935.6417] _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 [ H H0 8 0.0683 0.0767 0.4160 1 H H1 8 0.0939 0.4802 0.1745 1 H H2 8 0.1375 0.3262 0.1084 1 H H3 8 0.1994 0.3457 0.2775 1 H H4 8 0.2243 0.0379 0.0053 1 H H5 8 0.2296 0.3855 0.5615 1 C C6 8 0.1818 0.3988 0.1882 1 C C7 8 0.1827 0.0323 0.4236 1 Se Se8 4 0.0000 0.1581 0.7500 1 N N9 8 0.1687 0.0342 0.8037 1 O O10 8 0.0201 0.2443 0.6322 1 ]
3.479
0.331
0.5837
0.2236
MP
LiEu2CI3N2
data_[Li16Eu32C16I48N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Eu 1.2000 1.8500 1.1985 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [15.2742] _cell_length_b [15.2742] _cell_length_c [15.2742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [LiEu2CI3N2] _chemical_formula_sum '[Li16 Eu32 C16 I48 N32]' _cell_volume [3563.4610] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 16 0.1250 0.1250 0.6250 1 Eu Eu1 32 0.0918 0.0918 0.9082 1 C C2 16 0.1250 0.1250 0.1250 1 I I3 48 0.0000 0.0000 0.3003 1 N N4 32 0.0781 0.0781 0.0781 1 ]
1.026
0.0
0.3196
0.0
MP
Na2Zr12B2I5Cl23
data_[Na4Zr24B4I10Cl46] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 B 2.0400 0.8500 0.4100 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [13.4981] _cell_length_b [13.6215] _cell_length_c [13.4995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0332] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [Na2Zr12B2I5Cl23] _chemical_formula_sum '[Na4 Zr24 B4 I10 Cl46]' _cell_volume [2482.0564] _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 0.7157 0.4660 0.7172 1 Na Na1 2 0.7762 0.0303 0.2157 1 Zr Zr2 2 0.0511 0.0990 0.0634 1 Zr Zr3 2 0.0666 0.2062 0.8480 1 Zr Zr4 2 0.1546 0.3154 0.0466 1 Zr Zr5 2 0.3453 0.1867 0.5463 1 Zr Zr6 2 0.4332 0.2961 0.3473 1 Zr Zr7 2 0.4506 0.4019 0.5630 1 Zr Zr8 2 0.5418 0.0999 0.4355 1 Zr Zr9 2 0.5605 0.2050 0.6520 1 Zr Zr10 2 0.6498 0.3131 0.4546 1 Zr Zr11 2 0.8502 0.1880 0.9558 1 Zr Zr12 2 0.9380 0.3008 0.1521 1 Zr Zr13 2 0.9572 0.4016 0.9353 1 B B14 2 0.0031 0.2507 0.0009 1 B B15 2 0.4967 0.2508 0.4997 1 I I16 2 0.1318 0.1169 0.6306 1 I I17 2 0.3687 0.3835 0.1314 1 I I18 2 0.6354 0.1147 0.8651 1 I I19 2 0.8629 0.3884 0.3634 1 I I20 2 0.9831 0.1281 0.2678 1 Cl Cl21 2 0.0199 0.3664 0.7611 1 Cl Cl22 2 0.0977 0.3753 0.2161 1 Cl Cl23 2 0.1178 0.4878 0.9787 1 Cl Cl24 2 0.1263 0.0384 0.9034 1 Cl Cl25 2 0.2199 0.1554 0.1209 1 Cl Cl26 2 0.2391 0.2731 0.8827 1 Cl Cl27 2 0.2606 0.2298 0.3824 1 Cl Cl28 2 0.2823 0.3467 0.6222 1 Cl Cl29 2 0.3799 0.4667 0.4018 1 Cl Cl30 2 0.3818 0.0136 0.4800 1 Cl Cl31 2 0.4023 0.1306 0.7176 1 Cl Cl32 2 0.4798 0.1348 0.2609 1 Cl Cl33 2 0.5230 0.3692 0.7388 1 Cl Cl34 2 0.5976 0.3700 0.2820 1 Cl Cl35 2 0.6180 0.4874 0.5229 1 Cl Cl36 2 0.6194 0.0341 0.5972 1 Cl Cl37 2 0.7170 0.1525 0.3817 1 Cl Cl38 2 0.7380 0.2722 0.6188 1 Cl Cl39 2 0.7614 0.2301 0.1189 1 Cl Cl40 2 0.7817 0.3478 0.8816 1 Cl Cl41 2 0.8788 0.4698 0.0956 1 Cl Cl42 2 0.8833 0.0136 0.0228 1 Cl Cl43 2 0.9020 0.1332 0.7826 1 ]
1.254
0.0
0.3576
0.0
MP
VF4
data_[V2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.8394] _cell_length_b [7.9055] _cell_length_c [3.0834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [VF4] _chemical_formula_sum '[V2 F8]' _cell_volume [142.3410] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.0000 1 F F1 4 0.0000 0.2240 0.0000 1 F F2 4 0.2130 0.0000 0.5000 1 ]
2.769
0.053
0.5293
0.0569
MP
VO2F
data_[V6O12F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0535] _cell_length_b [5.0616] _cell_length_c [12.9968] _cell_angle_alpha [87.8542] _cell_angle_beta [88.1328] _cell_angle_gamma [62.1026] _symmetry_Int_Tables_number [2] _chemical_formula_structural [VO2F] _chemical_formula_sum '[V6 O12 F6]' _cell_volume [293.5582] _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 [ V V0 2 0.2611 0.3743 0.8356 1 V V1 2 0.3777 0.2966 0.3346 1 V V2 1 0.0000 0.0000 0.0000 1 V V3 1 0.0000 0.0000 0.5000 1 O O4 2 0.0037 0.4164 0.7505 1 O O5 2 0.0701 0.6742 0.9156 1 O O6 2 0.0815 0.2443 0.4186 1 O O7 2 0.2540 0.0792 0.9191 1 O O8 2 0.3389 0.9247 0.5822 1 O O9 2 0.4311 0.5829 0.7491 1 F F10 2 0.2625 0.6668 0.4159 1 F F11 2 0.3232 0.7397 0.0839 1 F F12 2 0.4008 0.9937 0.2505 1 ]
1.075
0.069
0.3282
0.0698
MP
Ca2B3(HO)13
data_[Ca4B6H26O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.4013] _cell_length_b [8.0367] _cell_length_c [9.9101] _cell_angle_alpha [107.2750] _cell_angle_beta [110.9823] _cell_angle_gamma [94.6679] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ca2B3(HO)13] _chemical_formula_sum '[Ca4 B6 H26 O26]' _cell_volume [513.7784] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.2543 0.0776 0.0326 1 Ca Ca1 2 0.4175 0.1151 0.6731 1 B B2 2 0.1504 0.4710 0.7155 1 B B3 2 0.3083 0.7626 0.7136 1 B B4 2 0.3669 0.7163 0.9716 1 H H5 2 0.0368 0.2290 0.5436 1 H H6 2 0.0653 0.1943 0.2228 1 H H7 2 0.0876 0.9065 0.6979 1 H H8 2 0.1019 0.4264 0.1414 1 H H9 2 0.1209 0.5055 0.4220 1 H H10 2 0.1474 0.7479 0.0595 1 H H11 2 0.1678 0.4342 0.0019 1 H H12 2 0.1754 0.8504 0.3789 1 H H13 2 0.1931 0.0033 0.3101 1 H H14 2 0.3514 0.5699 0.3500 1 H H15 2 0.3717 0.3672 0.9197 1 H H16 2 0.4243 0.4557 0.6233 1 H H17 2 0.4913 0.2529 0.3950 1 O O18 2 0.0555 0.0657 0.1827 1 O O19 2 0.0569 0.4954 0.3126 1 O O20 2 0.1181 0.3546 0.0471 1 O O21 2 0.1437 0.2782 0.6489 1 O O22 2 0.1679 0.8663 0.6378 1 O O23 2 0.2441 0.5688 0.6428 1 O O24 2 0.2669 0.5301 0.8840 1 O O25 2 0.2716 0.9522 0.3937 1 O O26 2 0.2880 0.7992 0.0908 1 O O27 2 0.3492 0.8305 0.8780 1 O O28 2 0.4175 0.2568 0.9334 1 O O29 2 0.4900 0.6333 0.3965 1 O O30 2 0.4978 0.8199 0.6995 1 ]
5.05
0.017
0.6756
0.0232
MP
AlHg2SbCl4
data_[Al8Hg16Sb8Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.4422] _cell_length_b [8.9910] _cell_length_c [18.1955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [AlHg2SbCl4] _chemical_formula_sum '[Al8 Hg16 Sb8 Cl32]' _cell_volume [2035.4930] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.1084 0.4157 0.3740 1 Hg Hg1 8 0.2372 0.3239 0.6224 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.0381 0.7500 1 Sb Sb4 8 0.1221 0.0609 0.6238 1 Cl Cl5 8 0.0327 0.3400 0.0665 1 Cl Cl6 8 0.0807 0.3638 0.8343 1 Cl Cl7 8 0.1413 0.2650 0.2841 1 Cl Cl8 8 0.2450 0.4109 0.4477 1 ]
1.197
0.0
0.3486
0.0