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 | ErTl2P2Se7 | data_[Er8Tl16P16Se56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.0420]
_cell_length_b [7.0914]
_cell_length_c [19.2038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ErTl2P2Se7]
_chemical_formula_sum '[Er8 Tl16 P16 Se56]'
_cell_volume [2829.3835]
_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
[
Er Er0 8 0.1583 0.9501 0.2381 1
Tl Tl1 8 0.0082 0.4695 0.3778 1
Tl Tl2 8 0.1770 0.0142 0.5194 1
P P3 8 0.0472 0.0301 0.8087 1
P P4 8 0.1683 0.4886 0.1392 1
Se Se5 8 0.0203 0.0280 0.9015 1
Se Se6 8 0.0994 0.2860 0.8065 1
Se Se7 8 0.1004 0.2684 0.5858 1
Se Se8 8 0.1028 0.2157 0.3064 1
Se Se9 8 0.1058 0.7678 0.6068 1
Se Se10 8 0.2256 0.4445 0.7715 1
Se Se11 8 0.2374 0.5263 0.5949 1
] | 1.072 | 0.0 | 0.3277 | 0.0 |
MP | Zn2Cu(AsO4)2 | data_[Zn2Cu1As2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1578]
_cell_length_b [5.4175]
_cell_length_c [6.8570]
_cell_angle_alpha [69.8934]
_cell_angle_beta [87.2961]
_cell_angle_gamma [67.6938]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn2Cu(AsO4)2]
_chemical_formula_sum '[Zn2 Cu1 As2 O8]'
_cell_volume [165.6926]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.2271 0.2560 0.1890 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
As As2 2 0.1363 0.1480 0.7236 1
O O3 2 0.0876 0.3535 0.8775 1
O O4 2 0.1820 0.8698 0.3345 1
O O5 2 0.2669 0.2971 0.4925 1
O O6 2 0.3720 0.8111 0.8486 1
] | 0.482 | 0.0 | 0.2001 | 0.0 |
MP | Sr2MgWO6 | data_[Sr4Mg2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.6489]
_cell_length_b [5.6489]
_cell_length_c [8.0899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sr2MgWO6]
_chemical_formula_sum '[Sr4 Mg2 W2 O12]'
_cell_volume [258.1502]
_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
[
Sr Sr0 4 0.0000 0.5000 0.2500 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
W W2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2011 0.7187 0.5000 1
O O4 4 0.0000 0.0000 0.2583 1
] | 3.431 | 0.0 | 0.5804 | 0.0 |
MP | LaN | data_[La2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.1329]
_cell_length_b [4.1329]
_cell_length_c [5.9601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LaN]
_chemical_formula_sum '[La2 N2]'
_cell_volume [88.1625]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.3333 0.6667 0.9987 1
N N1 2 0.3333 0.6667 0.4113 1
] | 1.117 | 0.016 | 0.3354 | 0.0221 |
MP | NaAlBr4 | data_[Na4Al4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.3302]
_cell_length_b [7.6967]
_cell_length_c [7.6620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaAlBr4]
_chemical_formula_sum '[Na4 Al4 Br16]'
_cell_volume [845.0851]
_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 0.1509 0.7500 0.5515 1
Al Al1 4 0.1014 0.2500 0.2970 1
Br Br2 8 0.1954 0.0073 0.2362 1
Br Br3 4 0.0312 0.7500 0.8733 1
Br Br4 4 0.0571 0.2500 0.5885 1
] | 4.152 | 0.0 | 0.6269 | 0.0 |
MP | Li2VOF4 | data_[Li8V4O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0481]
_cell_length_b [7.2200]
_cell_length_c [10.3461]
_cell_angle_alpha [71.0253]
_cell_angle_beta [89.7827]
_cell_angle_gamma [88.8650]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VOF4]
_chemical_formula_sum '[Li8 V4 O4 F16]'
_cell_volume [356.5244]
_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 0.0029 0.1162 0.6384 1
Li Li1 1 0.4904 0.1184 0.1459 1
Li Li2 1 0.5071 0.8847 0.8616 1
Li Li3 1 0.5234 0.3678 0.8427 1
Li Li4 1 0.5320 0.6395 0.1870 1
Li Li5 1 0.9641 0.6286 0.6870 1
Li Li6 1 0.9668 0.8520 0.3401 1
Li Li7 1 0.9837 0.3831 0.3410 1
V V8 1 0.0311 0.5345 0.9994 1
V V9 1 0.4643 0.4839 0.5108 1
V V10 1 0.4821 0.9728 0.5005 1
V V11 1 0.9869 0.0344 0.9947 1
O O12 1 0.1595 0.7506 0.0005 1
O O13 1 0.2105 0.3668 0.5994 1
O O14 1 0.3503 0.7549 0.5004 1
O O15 1 0.8467 0.2530 0.9900 1
F F16 1 0.1599 0.9643 0.1734 1
F F17 1 0.1849 0.1366 0.4196 1
F F18 1 0.2053 0.5251 0.8337 1
F F19 1 0.2952 0.3583 0.1052 1
F F20 1 0.2968 0.5350 0.3296 1
F F21 1 0.3267 0.1212 0.9120 1
F F22 1 0.3493 0.9662 0.6777 1
F F23 1 0.6595 0.0319 0.3237 1
F F24 1 0.6626 0.2403 0.4970 1
F F25 1 0.6840 0.8810 0.0854 1
F F26 1 0.6925 0.4639 0.6680 1
F F27 1 0.7258 0.6377 0.8827 1
F F28 1 0.7729 0.6111 0.3851 1
F F29 1 0.8147 0.4733 0.1625 1
F F30 1 0.8232 0.8785 0.5848 1
F F31 1 0.8447 0.0344 0.8203 1
] | 2.109 | 0.021 | 0.4669 | 0.0275 |
MP | SrCa7TiMn7O24 | data_[Sr4Ca28Ti4Mn28O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.7366]
_cell_length_b [10.8691]
_cell_length_c [15.2374]
_cell_angle_alpha [89.9901]
_cell_angle_beta [89.9930]
_cell_angle_gamma [89.9765]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCa7TiMn7O24]
_chemical_formula_sum '[Sr4 Ca28 Ti4 Mn28 O96]'
_cell_volume [1778.1692]
_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 1 0.0018 0.5147 0.6234 1
Sr Sr1 1 0.2473 0.7655 0.6228 1
Sr Sr2 1 0.2549 0.7318 0.8755 1
Sr Sr3 1 0.4982 0.9846 0.8753 1
Ca Ca4 1 0.0036 0.0226 0.6240 1
Ca Ca5 1 0.0038 0.0232 0.1261 1
Ca Ca6 1 0.0041 0.5211 0.1268 1
Ca Ca7 1 0.2460 0.2725 0.1251 1
Ca Ca8 1 0.2461 0.7714 0.1275 1
Ca Ca9 1 0.2470 0.2712 0.6249 1
Ca Ca10 1 0.2529 0.2337 0.8752 1
Ca Ca11 1 0.2535 0.7272 0.3746 1
Ca Ca12 1 0.2544 0.2274 0.3749 1
Ca Ca13 1 0.4953 0.4771 0.3748 1
Ca Ca14 1 0.4956 0.9770 0.3748 1
Ca Ca15 1 0.4958 0.4768 0.8752 1
Ca Ca16 1 0.5044 0.0229 0.1259 1
Ca Ca17 1 0.5048 0.0234 0.6241 1
Ca Ca18 1 0.5055 0.5223 0.1250 1
Ca Ca19 1 0.5063 0.5216 0.6251 1
Ca Ca20 1 0.7437 0.7730 0.6242 1
Ca Ca21 1 0.7447 0.2723 0.6253 1
Ca Ca22 1 0.7447 0.7727 0.1259 1
Ca Ca23 1 0.7449 0.2727 0.1247 1
Ca Ca24 1 0.7539 0.7264 0.8755 1
Ca Ca25 1 0.7544 0.7266 0.3746 1
Ca Ca26 1 0.7548 0.2275 0.3751 1
Ca Ca27 1 0.7561 0.2277 0.8749 1
Ca Ca28 1 0.9944 0.9821 0.8753 1
Ca Ca29 1 0.9949 0.4761 0.8751 1
Ca Ca30 1 0.9958 0.4772 0.3749 1
Ca Ca31 1 0.9962 0.9772 0.3748 1
Ti Ti32 1 0.2495 0.0030 0.0030 1
Ti Ti33 1 0.2499 0.0041 0.7477 1
Ti Ti34 1 0.9966 0.7508 0.7497 1
Ti Ti35 1 0.9977 0.7495 0.0022 1
Mn Mn36 1 0.0000 0.2501 0.7499 1
Mn Mn37 1 0.0001 0.2497 0.2500 1
Mn Mn38 1 0.0009 0.2481 0.4987 1
Mn Mn39 1 0.2504 0.4997 0.2498 1
Mn Mn40 1 0.2507 0.9996 0.2514 1
Mn Mn41 1 0.2509 0.0006 0.4980 1
Mn Mn42 1 0.2509 0.4980 0.4978 1
Mn Mn43 1 0.2516 0.4988 0.0016 1
Mn Mn44 1 0.2519 0.4975 0.7507 1
Mn Mn45 1 0.5001 0.2502 0.2502 1
Mn Mn46 1 0.5004 0.7494 0.2502 1
Mn Mn47 1 0.5004 0.2501 0.4994 1
Mn Mn48 1 0.5013 0.2519 0.0007 1
Mn Mn49 1 0.5015 0.2520 0.7497 1
Mn Mn50 1 0.5017 0.7478 0.0013 1
Mn Mn51 1 0.5023 0.7499 0.4989 1
Mn Mn52 1 0.5034 0.7484 0.7496 1
Mn Mn53 1 0.7479 0.4995 0.4990 1
Mn Mn54 1 0.7480 0.4986 0.7513 1
Mn Mn55 1 0.7497 0.0004 0.4996 1
Mn Mn56 1 0.7498 0.4983 0.9999 1
Mn Mn57 1 0.7499 0.0003 0.2502 1
Mn Mn58 1 0.7499 0.4993 0.2500 1
Mn Mn59 1 0.7505 0.0002 0.7497 1
Mn Mn60 1 0.7506 0.9999 0.0006 1
Mn Mn61 1 0.9970 0.7506 0.4975 1
Mn Mn62 1 0.9984 0.7498 0.2512 1
Mn Mn63 1 0.9995 0.2516 0.0014 1
O O64 1 0.0252 0.7596 0.8758 1
O O65 1 0.0384 0.2588 0.8758 1
O O66 1 0.0390 0.2595 0.3742 1
O O67 1 0.0392 0.7611 0.3740 1
O O68 1 0.1018 0.8978 0.5178 1
O O69 1 0.1020 0.3967 0.0211 1
O O70 1 0.1033 0.8953 0.2294 1
O O71 1 0.1033 0.3958 0.2297 1
O O72 1 0.1051 0.8948 0.7334 1
O O73 1 0.1059 0.8933 0.0189 1
O O74 1 0.1074 0.3910 0.7336 1
O O75 1 0.1088 0.3899 0.5154 1
O O76 1 0.1413 0.6382 0.7367 1
O O77 1 0.1417 0.1463 0.7309 1
O O78 1 0.1420 0.1470 0.0196 1
O O79 1 0.1427 0.6419 0.5130 1
O O80 1 0.1456 0.6419 0.0200 1
O O81 1 0.1464 0.6451 0.2297 1
O O82 1 0.1464 0.1457 0.5201 1
O O83 1 0.1467 0.1463 0.2294 1
O O84 1 0.2100 0.0110 0.3746 1
O O85 1 0.2117 0.5096 0.3735 1
O O86 1 0.2121 0.5019 0.8764 1
O O87 1 0.2178 0.0070 0.8754 1
O O88 1 0.2851 0.9989 0.6213 1
O O89 1 0.2852 0.9927 0.1288 1
O O90 1 0.2877 0.4904 0.6244 1
O O91 1 0.2904 0.4888 0.1256 1
O O92 1 0.3531 0.3538 0.2706 1
O O93 1 0.3531 0.8535 0.2708 1
O O94 1 0.3536 0.3541 0.9801 1
O O95 1 0.3543 0.3537 0.4789 1
O O96 1 0.3547 0.3540 0.7704 1
O O97 1 0.3551 0.8554 0.4777 1
O O98 1 0.3605 0.8578 0.9882 1
O O99 1 0.3621 0.8592 0.7629 1
O O100 1 0.3917 0.1137 0.9860 1
O O101 1 0.3918 0.1142 0.7648 1
O O102 1 0.3967 0.6047 0.4800 1
O O103 1 0.3970 0.6040 0.2705 1
O O104 1 0.3973 0.1039 0.2710 1
O O105 1 0.3976 0.1046 0.4784 1
O O106 1 0.3987 0.6016 0.7676 1
O O107 1 0.3992 0.6010 0.9819 1
O O108 1 0.4611 0.7388 0.1259 1
O O109 1 0.4614 0.2404 0.1260 1
O O110 1 0.4619 0.2407 0.6241 1
O O111 1 0.4711 0.7387 0.6241 1
O O112 1 0.5384 0.7528 0.8753 1
O O113 1 0.5399 0.2603 0.3748 1
O O114 1 0.5402 0.7600 0.3746 1
O O115 1 0.5403 0.2592 0.8752 1
O O116 1 0.6020 0.3959 0.7303 1
O O117 1 0.6020 0.3956 0.5193 1
O O118 1 0.6030 0.3963 0.0208 1
O O119 1 0.6030 0.8960 0.2297 1
O O120 1 0.6030 0.3960 0.2297 1
O O121 1 0.6037 0.8966 0.5199 1
O O122 1 0.6053 0.8948 0.0218 1
O O123 1 0.6060 0.8955 0.7287 1
O O124 1 0.6463 0.1455 0.0201 1
O O125 1 0.6463 0.1455 0.7300 1
O O126 1 0.6471 0.1460 0.5205 1
O O127 1 0.6471 0.1460 0.2294 1
O O128 1 0.6471 0.6458 0.2297 1
O O129 1 0.6475 0.6461 0.5189 1
O O130 1 0.6482 0.6459 0.0209 1
O O131 1 0.6485 0.6462 0.7305 1
O O132 1 0.7094 0.5091 0.8755 1
O O133 1 0.7095 0.5097 0.3746 1
O O134 1 0.7103 0.0106 0.3749 1
O O135 1 0.7202 0.0120 0.8751 1
O O136 1 0.7790 0.4893 0.6249 1
O O137 1 0.7893 0.9901 0.6245 1
O O138 1 0.7896 0.9898 0.1255 1
O O139 1 0.7896 0.4895 0.1251 1
O O140 1 0.8517 0.8544 0.4783 1
O O141 1 0.8518 0.8572 0.7684 1
O O142 1 0.8524 0.3534 0.9794 1
O O143 1 0.8525 0.8571 0.9825 1
O O144 1 0.8526 0.8540 0.2709 1
O O145 1 0.8530 0.3540 0.2706 1
O O146 1 0.8532 0.3542 0.7699 1
O O147 1 0.8539 0.3549 0.4801 1
O O148 1 0.8892 0.6045 0.7695 1
O O149 1 0.8921 0.6032 0.9817 1
O O150 1 0.8936 0.6052 0.4774 1
O O151 1 0.8966 0.6034 0.2710 1
O O152 1 0.8970 0.1039 0.4795 1
O O153 1 0.8971 0.1039 0.2703 1
O O154 1 0.8977 0.1043 0.7690 1
O O155 1 0.8978 0.1043 0.9812 1
O O156 1 0.9598 0.2405 0.1255 1
O O157 1 0.9610 0.2422 0.6245 1
O O158 1 0.9629 0.7413 0.1277 1
O O159 1 0.9647 0.7473 0.6221 1
] | 0.364 | 0.049 | 0.1656 | 0.0535 |
MP | K3CrF6 | data_[K12Cr4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9075]
_cell_length_b [8.9075]
_cell_length_c [8.9075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3CrF6]
_chemical_formula_sum '[K12 Cr4 F24]'
_cell_volume [706.7465]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2184 1
] | 4.386 | 0.0 | 0.6405 | 0.0 |
MP | Li6Fe(SiO4)2 | data_[Li6Fe1Si2O8]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1504]
_cell_length_b [5.5439]
_cell_length_c [6.2349]
_cell_angle_alpha [88.2603]
_cell_angle_beta [78.8216]
_cell_angle_gamma [85.5876]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6Fe(SiO4)2]
_chemical_formula_sum '[Li6 Fe1 Si2 O8]'
_cell_volume [174.1089]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1633 0.4174 0.8082 1
Li Li1 2 0.2163 0.6403 0.3846 1
Li Li2 2 0.3862 0.7546 0.9636 1
Fe Fe3 1 0.5000 0.0000 0.5000 1
Si Si4 2 0.1240 0.2056 0.2791 1
O O5 2 0.1874 0.2904 0.5174 1
O O6 2 0.2021 0.7840 0.7032 1
O O7 2 0.2337 0.4216 0.1026 1
O O8 2 0.3024 0.9489 0.2223 1
] | 3.89 | 0.062 | 0.6109 | 0.0643 |
MP | Mg2H6Os | data_[Mg8H24Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6803]
_cell_length_b [6.6803]
_cell_length_c [6.6803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mg2H6Os]
_chemical_formula_sum '[Mg8 H24 Os4]'
_cell_volume [298.1181]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.2500 0.2500 0.2500 1
H H1 24 0.0000 0.0000 0.2537 1
Os Os2 4 0.0000 0.0000 0.0000 1
] | 3.348 | 0.0 | 0.5745 | 0.0 |
MP | KSc(WO4)2 | data_[K1Sc1W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9334]
_cell_length_b [5.9334]
_cell_length_c [7.7639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [KSc(WO4)2]
_chemical_formula_sum '[K1 Sc1 W2 O8]'
_cell_volume [236.7124]
_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 0.0000 1
Sc Sc1 1 0.0000 0.0000 0.5000 1
W W2 2 0.3333 0.6667 0.2657 1
O O3 6 0.1644 0.3288 0.3391 1
O O4 2 0.3333 0.6667 0.0366 1
] | 4.149 | 0.043 | 0.6268 | 0.0483 |
MP | Cu3P4(SBr)3 | data_[Cu12P16S12Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.8868]
_cell_length_b [9.9368]
_cell_length_c [6.6580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cu3P4(SBr)3]
_chemical_formula_sum '[Cu12 P16 S12 Br12]'
_cell_volume [1249.5252]
_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 0.1832 0.5190 0.9913 1
Cu Cu1 4 0.1334 0.7500 0.5001 1
P P2 8 0.1137 0.1344 0.8487 1
P P3 4 0.0220 0.7500 0.4030 1
P P4 4 0.1520 0.2500 0.5777 1
S S5 8 0.0080 0.0860 0.7819 1
S S6 4 0.0632 0.2500 0.3881 1
Br Br7 8 0.1956 0.5471 0.3598 1
Br Br8 4 0.1495 0.7500 0.8671 1
] | 1.482 | 0.006 | 0.3912 | 0.0101 |
MP | SF6 | data_[S6F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4521]
_cell_length_b [8.4989]
_cell_length_c [4.9724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2929]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SF6]
_chemical_formula_sum '[S6 F36]'
_cell_volume [608.1305]
_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
[
S S0 4 0.1684 0.5000 0.5903 1
S S1 2 0.0000 0.0000 0.0000 1
F F2 8 0.0623 0.1329 0.8787 1
F F3 8 0.1119 0.3671 0.4177 1
F F4 8 0.2249 0.3671 0.7632 1
F F5 4 0.0675 0.0000 0.2730 1
F F6 4 0.0914 0.5000 0.8011 1
F F7 4 0.2454 0.5000 0.3796 1
] | 5.912 | 0.0 | 0.7153 | 0.0 |
MP | S5N5Cl | data_[S20N20Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/c]
_cell_length_a [8.1440]
_cell_length_b [14.6008]
_cell_length_c [7.7319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4052]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [S5N5Cl]
_chemical_formula_sum '[S20 N20 Cl4]'
_cell_volume [913.6613]
_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
[
S S0 8 0.1728 0.4439 0.7119 1
S S1 8 0.2288 0.8645 0.2955 1
S S2 4 0.0000 0.2228 0.2500 1
N N3 8 0.1519 0.4487 0.2006 1
N N4 8 0.1689 0.2735 0.2280 1
N N5 4 0.0000 0.4007 0.7500 1
Cl Cl6 4 0.0000 0.0000 0.0000 1
] | 1.423 | 0.332 | 0.3829 | 0.2241 |
MP | Rb6Ta4S25 | data_[Rb24Ta16S100]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [37.7578]
_cell_length_b [8.3733]
_cell_length_c [13.1652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb6Ta4S25]
_chemical_formula_sum '[Rb24 Ta16 S100]'
_cell_volume [4107.6957]
_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 0.0342 0.3143 0.1055 1
Rb Rb1 8 0.1242 0.2222 0.8644 1
Rb Rb2 8 0.2109 0.1502 0.2644 1
Ta Ta3 8 0.0880 0.3042 0.4423 1
Ta Ta4 8 0.1779 0.3067 0.5878 1
S S5 8 0.0441 0.0181 0.7865 1
S S6 8 0.0452 0.0715 0.4353 1
S S7 8 0.0494 0.4929 0.3700 1
S S8 8 0.0776 0.3077 0.6239 1
S S9 8 0.1129 0.1842 0.2986 1
S S10 8 0.1190 0.4584 0.5960 1
S S11 8 0.1354 0.0818 0.5627 1
S S12 8 0.1426 0.3716 0.3745 1
S S13 8 0.1851 0.0429 0.5143 1
S S14 8 0.1909 0.4155 0.0435 1
S S15 8 0.2008 0.2840 0.7547 1
S S16 8 0.2273 0.4148 0.5076 1
S S17 4 0.0000 0.1625 0.7500 1
] | 1.487 | 0.0 | 0.3919 | 0.0 |
MP | Pr2Cu(GeO4)2 | data_[Pr8Cu4Ge8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.9777]
_cell_length_b [15.5487]
_cell_length_c [5.2262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Pr2Cu(GeO4)2]
_chemical_formula_sum '[Pr8 Cu4 Ge8 O32]'
_cell_volume [696.9315]
_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
[
Pr Pr0 4 0.4189 0.1206 0.1817 1
Pr Pr1 4 0.4219 0.3788 0.6759 1
Cu Cu2 4 0.1334 0.2069 0.3791 1
Ge Ge3 4 0.1783 0.7105 0.9193 1
Ge Ge4 2 0.1628 0.0000 0.3760 1
Ge Ge5 2 0.1665 0.5000 0.9730 1
O O6 4 0.0150 0.2591 0.5589 1
O O7 4 0.1583 0.0932 0.5768 1
O O8 4 0.1661 0.5922 0.7608 1
O O9 4 0.1676 0.6732 0.2376 1
O O10 4 0.1732 0.8257 0.0743 1
O O11 4 0.3547 0.7333 0.9259 1
O O12 2 0.0012 0.0000 0.0011 1
O O13 2 0.3301 0.5000 0.3398 1
O O14 2 0.3307 0.0000 0.3382 1
O O15 2 0.4985 0.0000 0.0062 1
] | 0.657 | 0.0 | 0.2444 | 0.0 |
MP | Na5MnO5 | data_[Na20Mn4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.2373]
_cell_length_b [10.1205]
_cell_length_c [9.9507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na5MnO5]
_chemical_formula_sum '[Na20 Mn4 O20]'
_cell_volume [601.1619]
_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 0.1706 0.3891 0.0551 1
Na Na1 8 0.1733 0.1553 0.5802 1
Na Na2 4 0.0000 0.3381 0.7500 1
Mn Mn3 4 0.0000 0.0952 0.2500 1
O O4 8 0.1211 0.1721 0.1275 1
O O5 8 0.2045 0.3943 0.6069 1
O O6 4 0.0000 0.0807 0.7500 1
] | 0.535 | 0.041 | 0.2143 | 0.0465 |
MP | Li2Co2(CO3)3 | data_[Li4Co4C6O18]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4423]
_cell_length_b [7.4600]
_cell_length_c [7.5129]
_cell_angle_alpha [108.9065]
_cell_angle_beta [108.9934]
_cell_angle_gamma [107.3680]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Co2(CO3)3]
_chemical_formula_sum '[Li4 Co4 C6 O18]'
_cell_volume [332.9168]
_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 1 0.1572 0.1618 0.1501 1
Li Li1 1 0.1879 0.4354 0.7128 1
Li Li2 1 0.4135 0.6936 0.1941 1
Li Li3 1 0.6897 0.1554 0.3896 1
Co Co4 1 0.4669 0.9650 0.8473 1
Co Co5 1 0.5806 0.5601 0.5809 1
Co Co6 1 0.8495 0.4652 0.9632 1
Co Co7 1 0.9651 0.8480 0.4644 1
C C8 1 0.0749 0.7561 0.8419 1
C C9 1 0.1934 0.5955 0.4153 1
C C10 1 0.4093 0.1944 0.5970 1
C C11 1 0.5998 0.4132 0.1909 1
C C12 1 0.7547 0.8426 0.0761 1
C C13 1 0.8292 0.0657 0.7433 1
O O14 1 0.0254 0.6031 0.2995 1
O O15 1 0.0976 0.6187 0.9133 1
O O16 1 0.2206 0.9499 0.9472 1
O O17 1 0.2474 0.6486 0.6142 1
O O18 1 0.3038 0.0234 0.6003 1
O O19 1 0.3068 0.5373 0.3339 1
O O20 1 0.3214 0.3090 0.5535 1
O O21 1 0.5515 0.3291 0.3038 1
O O22 1 0.6047 0.3006 0.0211 1
O O23 1 0.6084 0.2539 0.6370 1
O O24 1 0.6165 0.9145 0.0982 1
O O25 1 0.6439 0.6115 0.2468 1
O O26 1 0.6554 0.9058 0.6861 1
O O27 1 0.6900 0.6640 0.9135 1
O O28 1 0.8940 0.0828 0.6026 1
O O29 1 0.9113 0.6946 0.6656 1
O O30 1 0.9404 0.2145 0.9385 1
O O31 1 0.9507 0.9481 0.2193 1
] | 2.772 | 0.091 | 0.5296 | 0.0864 |
MP | Li5FeO4 | data_[Li20Fe4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [7.0691]
_cell_length_b [8.1157]
_cell_length_c [6.9348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li5FeO4]
_chemical_formula_sum '[Li20 Fe4 O16]'
_cell_volume [397.8552]
_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 0.0135 0.8474 0.2537 1
Li Li1 4 0.0000 0.5000 0.2249 1
Li Li2 4 0.2404 0.9234 0.5000 1
Li Li3 4 0.2464 0.2474 0.5000 1
Fe Fe4 4 0.2419 0.1171 0.0000 1
O O5 8 0.2208 0.0106 0.2422 1
O O6 4 0.0298 0.2739 0.0000 1
O O7 4 0.0304 0.7390 0.5000 1
] | 2.848 | 0.069 | 0.5359 | 0.0698 |
MP | Nd2(MoO4)3 | data_[Nd8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.6103]
_cell_length_b [11.8074]
_cell_length_c [11.9971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd2(MoO4)3]
_chemical_formula_sum '[Nd8 Mo12 O48]'
_cell_volume [1022.7434]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1687 0.3770 0.0889 1
Mo Mo1 8 0.1600 0.1227 0.5741 1
Mo Mo2 4 0.0000 0.3742 0.7500 1
O O3 8 0.0282 0.0460 0.9003 1
O O4 8 0.0565 0.2215 0.4595 1
O O5 8 0.1273 0.2957 0.8844 1
O O6 8 0.1494 0.4576 0.4565 1
O O7 8 0.1640 0.4616 0.7164 1
O O8 8 0.2390 0.3056 0.2891 1
] | 3.603 | 0.0 | 0.5922 | 0.0 |
MP | NaMnCl3 | data_[Na6Mn6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.6448]
_cell_length_b [6.6448]
_cell_length_c [18.8568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [NaMnCl3]
_chemical_formula_sum '[Na6 Mn6 Cl18]'
_cell_volume [721.0365]
_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
[
Na Na0 6 0.0000 0.0000 0.1452 1
Mn Mn1 6 0.0000 0.0000 0.3404 1
Cl Cl2 18 0.0105 0.3748 0.9233 1
] | 0.273 | 0.004 | 0.1354 | 0.0073 |
MP | DyPO4 | data_[Dy4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.9649]
_cell_length_b [6.9649]
_cell_length_c [6.0611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [DyPO4]
_chemical_formula_sum '[Dy4 P4 O16]'
_cell_volume [294.0276]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1744 0.3398 1
] | 5.893 | 0.0 | 0.7145 | 0.0 |
MP | Cs3Ag2Sb3S8 | data_[Cs6Ag4Sb6S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.8473]
_cell_length_b [7.3961]
_cell_length_c [13.0078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cs3Ag2Sb3S8]
_chemical_formula_sum '[Cs6 Ag4 Sb6 S16]'
_cell_volume [1017.9817]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1453 0.2500 0.5517 1
Cs Cs1 2 0.4183 0.7500 0.0742 1
Cs Cs2 2 0.4577 0.2500 0.3423 1
Ag Ag3 4 0.1273 0.0282 0.1018 1
Sb Sb4 2 0.1325 0.7500 0.7906 1
Sb Sb5 2 0.1757 0.2500 0.8852 1
Sb Sb6 2 0.2290 0.7500 0.3729 1
S S7 4 0.1247 0.0163 0.2950 1
S S8 4 0.2955 0.0012 0.8152 1
S S9 2 0.0891 0.7500 0.9733 1
S S10 2 0.2035 0.7500 0.5480 1
S S11 2 0.3025 0.2500 0.0634 1
S S12 2 0.4425 0.7500 0.3601 1
] | 1.132 | 0.0 | 0.3379 | 0.0 |
MP | K3Cu2(BiS2)5 | data_[K6Cu4Bi10S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [14.4047]
_cell_length_b [17.8872]
_cell_length_c [4.0579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [K3Cu2(BiS2)5]
_chemical_formula_sum '[K6 Cu4 Bi10 S20]'
_cell_volume [1045.5470]
_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 0.0249 0.7534 0.5000 1
K K1 2 0.0000 0.5000 0.0000 1
Cu Cu2 4 0.2184 0.2481 0.0000 1
Bi Bi3 4 0.2195 0.0968 0.5000 1
Bi Bi4 4 0.2315 0.3964 0.5000 1
Bi Bi5 2 0.0000 0.0000 0.0000 1
S S6 4 0.0943 0.1397 0.0000 1
S S7 4 0.1181 0.3513 0.0000 1
S S8 4 0.1234 0.9467 0.5000 1
S S9 4 0.1626 0.5368 0.5000 1
S S10 4 0.2004 0.7341 0.0000 1
] | 0.576 | 0.0 | 0.2248 | 0.0 |
MP | Cd2P3Cl | data_[Cd8P12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.1172]
_cell_length_b [9.1542]
_cell_length_c [7.6486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd2P3Cl]
_chemical_formula_sum '[Cd8 P12 Cl4]'
_cell_volume [558.6825]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 8 0.2427 0.3475 0.2867 1
P P1 8 0.1148 0.4542 0.9654 1
P P2 4 0.0000 0.3048 0.7500 1
Cl Cl3 4 0.0000 0.1387 0.2500 1
] | 1.213 | 0.001 | 0.3511 | 0.0024 |
MP | BaBi12Mo5O34 | data_[Ba2Bi24Mo10O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.9821]
_cell_length_b [5.9232]
_cell_length_c [25.4883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [BaBi12Mo5O34]
_chemical_formula_sum '[Ba2 Bi24 Mo10 O68]'
_cell_volume [1765.1204]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Bi Bi1 4 0.1410 0.0149 0.6786 1
Bi Bi2 4 0.2344 0.0148 0.8412 1
Bi Bi3 4 0.2578 0.4746 0.1020 1
Bi Bi4 4 0.3441 0.4184 0.7551 1
Bi Bi5 4 0.4190 0.4818 0.4075 1
Bi Bi6 4 0.4601 0.0810 0.1746 1
Mo Mo7 4 0.0765 0.4991 0.4208 1
Mo Mo8 4 0.3405 0.0246 0.5133 1
Mo Mo9 2 0.0000 0.4844 0.2500 1
O O10 4 0.0018 0.2389 0.5858 1
O O11 4 0.0042 0.3358 0.8070 1
O O12 4 0.0237 0.2726 0.1029 1
O O13 4 0.1251 0.3056 0.2593 1
O O14 4 0.1251 0.4405 0.4907 1
O O15 4 0.2000 0.4848 0.8910 1
O O16 4 0.2245 0.0693 0.0427 1
O O17 4 0.2419 0.1042 0.7581 1
O O18 4 0.2635 0.2773 0.6657 1
O O19 4 0.2737 0.2225 0.1674 1
O O20 4 0.2925 0.0450 0.4411 1
O O21 4 0.3650 0.2327 0.3418 1
O O22 4 0.3743 0.2565 0.8457 1
O O23 4 0.3888 0.2906 0.5453 1
O O24 4 0.4384 0.4229 0.1332 1
O O25 4 0.4492 0.1850 0.0306 1
O O26 2 0.5000 0.2275 0.7500 1
O O27 2 0.5000 0.2632 0.2500 1
] | 3.312 | 0.01 | 0.5719 | 0.0152 |
MP | Ta4Ga(Te3Se)2 | data_[Ta8Ga2Te12Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.7944]
_cell_length_b [7.9629]
_cell_length_c [11.0752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ta4Ga(Te3Se)2]
_chemical_formula_sum '[Ta8 Ga2 Te12 Se4]'
_cell_volume [687.3932]
_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 4 0.0000 0.2080 0.4063 1
Ta Ta1 4 0.1876 0.0000 0.5984 1
Ga Ga2 2 0.0000 0.0000 0.0082 1
Te Te3 4 0.0000 0.2786 0.1383 1
Te Te4 4 0.2289 0.5000 0.3645 1
Te Te5 4 0.2294 0.5000 0.8568 1
Se Se6 4 0.0000 0.2616 0.6316 1
] | 0.002 | 0.005 | 0.0029 | 0.0088 |
MP | Sr3WO6 | data_[Sr18W6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.2429]
_cell_length_b [10.2716]
_cell_length_c [10.3140]
_cell_angle_alpha [80.6008]
_cell_angle_beta [71.3100]
_cell_angle_gamma [60.5356]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr3WO6]
_chemical_formula_sum '[Sr18 W6 O36]'
_cell_volume [894.9494]
_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
[
Sr Sr0 1 0.0550 0.3545 0.7189 1
Sr Sr1 1 0.0683 0.6598 0.8686 1
Sr Sr2 1 0.1537 0.9729 0.6545 1
Sr Sr3 1 0.1725 0.0519 0.3035 1
Sr Sr4 1 0.1978 0.3634 0.3536 1
Sr Sr5 1 0.2649 0.6933 0.1349 1
Sr Sr6 1 0.3412 0.0183 0.9086 1
Sr Sr7 1 0.4590 0.3197 0.6378 1
Sr Sr8 1 0.4728 0.6448 0.7651 1
Sr Sr9 1 0.5044 0.7119 0.3797 1
Sr Sr10 1 0.5817 0.0259 0.1553 1
Sr Sr11 1 0.5946 0.3735 0.2592 1
Sr Sr12 1 0.7022 0.3017 0.8814 1
Sr Sr13 1 0.7467 0.9497 0.7785 1
Sr Sr14 1 0.7875 0.6864 0.5739 1
Sr Sr15 1 0.8575 0.9853 0.3670 1
Sr Sr16 1 0.8888 0.6599 0.2169 1
Sr Sr17 1 0.9705 0.3180 0.0849 1
W W18 1 0.0028 0.9978 0.9974 1
W W19 1 0.1583 0.6680 0.5085 1
W W20 1 0.3294 0.3350 0.0028 1
W W21 1 0.4989 0.0104 0.5014 1
W W22 1 0.6597 0.6738 0.0084 1
W W23 1 0.8226 0.3352 0.5129 1
O O24 1 0.0402 0.6753 0.3862 1
O O25 1 0.0424 0.2176 0.5234 1
O O26 1 0.0443 0.1532 0.8754 1
O O27 1 0.1005 0.8800 0.4640 1
O O28 1 0.1140 0.0164 0.1096 1
O O29 1 0.1619 0.5284 0.0809 1
O O30 1 0.2109 0.3386 0.8855 1
O O31 1 0.2174 0.8387 0.8992 1
O O32 1 0.2206 0.4549 0.5477 1
O O33 1 0.2271 0.2318 0.1408 1
O O34 1 0.2612 0.6770 0.6342 1
O O35 1 0.3332 0.1288 0.6488 1
O O36 1 0.3451 0.6057 0.3495 1
O O37 1 0.3773 0.0306 0.3824 1
O O38 1 0.4250 0.4327 0.8564 1
O O39 1 0.4385 0.3246 0.1315 1
O O40 1 0.4666 0.8290 0.1282 1
O O41 1 0.4761 0.8332 0.5883 1
O O42 1 0.5070 0.1396 0.9281 1
O O43 1 0.5395 0.1710 0.3977 1
O O44 1 0.5549 0.5585 0.0037 1
O O45 1 0.6036 0.7805 0.8428 1
O O46 1 0.6101 0.4572 0.4974 1
O O47 1 0.6603 0.9726 0.5836 1
O O48 1 0.6819 0.8594 0.3601 1
O O49 1 0.7126 0.5607 0.1795 1
O O50 1 0.7582 0.2012 0.6395 1
O O51 1 0.7668 0.7899 0.0108 1
O O52 1 0.7705 0.4526 0.6772 1
O O53 1 0.8017 0.1629 0.0882 1
O O54 1 0.8642 0.5195 0.9140 1
O O55 1 0.8761 0.2272 0.3469 1
O O56 1 0.8923 0.4789 0.4040 1
O O57 1 0.9349 0.9664 0.8568 1
O O58 1 0.9634 0.8584 0.1257 1
O O59 1 0.9705 0.7123 0.6631 1
] | 3.459 | 0.029 | 0.5823 | 0.0354 |
MP | Sb2S19F12 | data_[Sb8S76F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.8396]
_cell_length_b [13.6675]
_cell_length_c [15.9131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2S19F12]
_chemical_formula_sum '[Sb8 S76 F48]'
_cell_volume [3112.2362]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0273 0.2187 0.9049 1
Sb Sb1 4 0.4770 0.2484 0.9740 1
S S2 4 0.1028 0.6014 0.9214 1
S S3 4 0.1106 0.5454 0.8031 1
S S4 4 0.1354 0.6618 0.3991 1
S S5 4 0.1572 0.0696 0.6707 1
S S6 4 0.1700 0.1501 0.2147 1
S S7 4 0.1907 0.6374 0.2960 1
S S8 4 0.1991 0.7117 0.9592 1
S S9 4 0.2161 0.0580 0.3404 1
S S10 4 0.2337 0.1083 0.5825 1
S S11 4 0.2369 0.0101 0.0775 1
S S12 4 0.2447 0.1004 0.7894 1
S S13 4 0.2702 0.1376 0.1557 1
S S14 4 0.2969 0.5351 0.3468 1
S S15 4 0.3086 0.6278 0.7540 1
S S16 4 0.3216 0.5049 0.0809 1
S S17 4 0.3409 0.5819 0.6389 1
S S18 4 0.3436 0.5147 0.8380 1
S S19 4 0.4069 0.5898 0.2789 1
S S20 4 0.4242 0.0160 0.7015 1
F F21 4 0.0112 0.1415 0.4095 1
F F22 4 0.0118 0.2282 0.7808 1
F F23 4 0.0428 0.2115 0.0291 1
F F24 4 0.0441 0.0796 0.8991 1
F F25 4 0.1055 0.7010 0.6159 1
F F26 4 0.1597 0.2367 0.9246 1
F F27 4 0.3579 0.2025 0.4060 1
F F28 4 0.4051 0.6948 0.4591 1
F F29 4 0.4272 0.2290 0.0724 1
F F30 4 0.4379 0.1189 0.9316 1
F F31 4 0.4707 0.7307 0.1232 1
F F32 4 0.4854 0.6215 0.9855 1
] | 1.968 | 0.0 | 0.4516 | 0.0 |
MP | Rb3TmCl6 | data_[Rb24Tm8Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.0457]
_cell_length_b [7.9762]
_cell_length_c [12.9185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb3TmCl6]
_chemical_formula_sum '[Rb24 Tm8 Cl48]'
_cell_volume [2646.0120]
_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
[
Rb Rb0 8 0.0496 0.2529 0.4332 1
Rb Rb1 8 0.1539 0.3124 0.1442 1
Rb Rb2 8 0.1619 0.1872 0.7997 1
Tm Tm3 4 0.0000 0.2162 0.7500 1
Tm Tm4 4 0.2500 0.2500 0.5000 1
Cl Cl5 8 0.0575 0.2246 0.9330 1
Cl Cl6 8 0.0582 0.4435 0.6801 1
Cl Cl7 8 0.0583 0.0250 0.1959 1
Cl Cl8 8 0.1735 0.4483 0.4194 1
Cl Cl9 8 0.1778 0.0414 0.5345 1
Cl Cl10 8 0.2496 0.3889 0.6844 1
] | 5.001 | 0.0 | 0.6732 | 0.0 |
MP | DyH2C2SNO9 | data_[Dy4H8C8S4N4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6090]
_cell_length_b [8.7021]
_cell_length_c [15.1965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0276]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [DyH2C2SNO9]
_chemical_formula_sum '[Dy4 H8 C8 S4 N4 O36]'
_cell_volume [804.3499]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.3308 0.7306 0.5827 1
H H1 4 0.0426 0.5584 0.9318 1
H H2 4 0.2718 0.0227 0.4629 1
C C3 4 0.3384 0.0250 0.7343 1
C C4 4 0.3876 0.5270 0.7764 1
S S5 4 0.2643 0.1699 0.0256 1
N N6 4 0.0464 0.6638 0.3133 1
O O7 4 0.0397 0.2300 0.9673 1
O O8 4 0.1984 0.5708 0.9717 1
O O9 4 0.2100 0.5553 0.1702 1
O O10 4 0.2644 0.5003 0.5117 1
O O11 4 0.2651 0.6168 0.7176 1
O O12 4 0.3303 0.2085 0.1267 1
O O13 4 0.3469 0.1035 0.8022 1
O O14 4 0.3932 0.0613 0.3400 1
O O15 4 0.4167 0.2435 0.9863 1
] | 0.411 | 0.461 | 0.1799 | 0.2803 |
MP | B3H5N3 | data_[B24H40N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5991]
_cell_length_b [20.4793]
_cell_length_c [5.6381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [B3H5N3]
_chemical_formula_sum '[B24 H40 N24]'
_cell_volume [933.8603]
_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 0.0760 0.3172 0.6289 1
B B1 8 0.0795 0.8989 0.1332 1
B B2 4 0.0000 0.2085 0.7500 1
B B3 4 0.0000 0.4239 0.7500 1
H H4 8 0.1230 0.4110 0.5352 1
H H5 8 0.1268 0.8053 0.0398 1
H H6 8 0.1460 0.7095 0.0317 1
H H7 8 0.1501 0.0721 0.5421 1
H H8 4 0.0000 0.0173 0.7500 1
H H9 4 0.0000 0.4826 0.7500 1
N N10 8 0.0694 0.6131 0.1235 1
N N11 8 0.0730 0.1708 0.6277 1
N N12 4 0.0000 0.0668 0.7500 1
N N13 4 0.0000 0.2806 0.7500 1
] | 4.581 | 0.021 | 0.6513 | 0.0275 |
MP | K3HS3O11 | data_[K12H4S12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6979]
_cell_length_b [8.2507]
_cell_length_c [9.9710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3HS3O11]
_chemical_formula_sum '[K12 H4 S12 O44]'
_cell_volume [1119.1774]
_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 0.1689 0.1401 0.2102 1
K K1 4 0.1863 0.6157 0.3526 1
K K2 4 0.4403 0.5801 0.7339 1
H H3 4 0.0024 0.5923 0.9064 1
S S4 4 0.0116 0.7485 0.0849 1
S S5 4 0.2914 0.5296 0.0553 1
S S6 4 0.3959 0.2284 0.9909 1
O O7 4 0.0069 0.5893 0.1522 1
O O8 4 0.0110 0.7125 0.9266 1
O O9 4 0.0756 0.1533 0.9032 1
O O10 4 0.1049 0.6677 0.6236 1
O O11 4 0.2116 0.0625 0.6025 1
O O12 4 0.2750 0.5739 0.9120 1
O O13 4 0.3162 0.1265 0.0291 1
O O14 4 0.3295 0.6590 0.1456 1
O O15 4 0.3877 0.2323 0.3473 1
O O16 4 0.3893 0.0931 0.5700 1
O O17 4 0.4936 0.1791 0.0506 1
] | 5.17 | 0.002 | 0.6815 | 0.0042 |
MP | Na2MnSiCO7 | data_[Na4Mn2Si2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
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 [5.2249]
_cell_length_b [6.4491]
_cell_length_c [9.0400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2MnSiCO7]
_chemical_formula_sum '[Na4 Mn2 Si2 C2 O14]'
_cell_volume [304.4059]
_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 0.2418 0.0137 0.7584 1
Mn Mn1 2 0.2088 0.2500 0.3492 1
Si Si2 2 0.2844 0.7500 0.4296 1
C C3 2 0.2754 0.2500 0.0806 1
O O4 4 0.2074 0.5469 0.3282 1
O O5 2 0.0500 0.2500 0.1403 1
O O6 2 0.1344 0.7500 0.5860 1
O O7 2 0.3105 0.2500 0.9450 1
O O8 2 0.4012 0.2500 0.5333 1
O O9 2 0.4632 0.2500 0.1831 1
] | 1.07 | 0.026 | 0.3273 | 0.0325 |
MP | Ba2GdTaO6 | data_[Ba4Gd2Ta2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.0563]
_cell_length_b [6.0563]
_cell_length_c [8.6215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba2GdTaO6]
_chemical_formula_sum '[Ba4 Gd2 Ta2 O12]'
_cell_volume [316.2316]
_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 0.5000 0.2500 1
Gd Gd1 2 0.0000 0.0000 0.5000 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
O O3 8 0.2030 0.2638 0.0000 1
O O4 4 0.0000 0.0000 0.2343 1
] | 3.308 | 0.0 | 0.5716 | 0.0 |
MP | BaZnSiO4 | data_[Ba6Zn6Si6O24]
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 [P6_3]
_cell_length_a [9.2260]
_cell_length_b [9.2260]
_cell_length_c [8.8686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [BaZnSiO4]
_chemical_formula_sum '[Ba6 Zn6 Si6 O24]'
_cell_volume [653.7457]
_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
[
Ba Ba0 2 0.0000 0.0000 0.2474 1
Ba Ba1 2 0.3333 0.6667 0.2306 1
Ba Ba2 2 0.3333 0.6667 0.7276 1
Zn Zn3 6 0.0097 0.6769 0.0357 1
Si Si4 6 0.0116 0.6729 0.4350 1
O O5 6 0.0608 0.7114 0.2554 1
O O6 6 0.0901 0.8569 0.5184 1
O O7 6 0.0982 0.5653 0.4981 1
O O8 6 0.1936 0.4330 0.9565 1
] | 3.586 | 0.011 | 0.5911 | 0.0164 |
MP | Na2MgH4(SO4)2 | data_[Na2Mg1H4S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2430]
_cell_length_b [5.9845]
_cell_length_c [7.5884]
_cell_angle_alpha [100.2200]
_cell_angle_beta [109.3816]
_cell_angle_gamma [106.8870]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2MgH4(SO4)2]
_chemical_formula_sum '[Na2 Mg1 H4 S2 O8]'
_cell_volume [204.7939]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3292 0.0009 0.6686 1
Mg Mg1 1 0.5000 0.5000 0.5000 1
H H2 2 0.1585 0.0531 0.2114 1
H H3 2 0.2744 0.2422 0.1075 1
S S4 2 0.0700 0.3905 0.7375 1
O O5 2 0.1288 0.2110 0.8558 1
O O6 2 0.1548 0.3109 0.5637 1
O O7 2 0.2685 0.7029 0.3632 1
O O8 2 0.3294 0.2040 0.2347 1
] | 5.066 | 0.047 | 0.6764 | 0.0518 |
MP | Li2CoO3 | data_[Li4Co2O6]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.9777]
_cell_length_b [5.9506]
_cell_length_c [6.3022]
_cell_angle_alpha [103.5736]
_cell_angle_beta [103.4268]
_cell_angle_gamma [93.6529]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2CoO3]
_chemical_formula_sum '[Li4 Co2 O6]'
_cell_volume [104.7531]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3351 0.6624 0.1718 1
Li Li1 1 0.0000 0.0000 0.5000 1
Li Li2 1 0.0000 0.5000 0.5000 1
Co Co3 2 0.3352 0.1796 0.1764 1
O O4 2 0.1544 0.0752 0.8558 1
O O5 2 0.1920 0.6035 0.8353 1
O O6 2 0.4860 0.2362 0.4698 1
] | 0.16 | 0.082 | 0.0918 | 0.0798 |
MP | TbHO2 | data_[Tb2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.3665]
_cell_length_b [3.6937]
_cell_length_c [6.0522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2506]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TbHO2]
_chemical_formula_sum '[Tb2 H2 O4]'
_cell_volume [92.1553]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.1657 0.2500 0.8115 1
H H1 2 0.4775 0.7500 0.5825 1
O O2 2 0.2473 0.7500 0.5637 1
O O3 2 0.2660 0.7500 0.0505 1
] | 3.95 | 0.0 | 0.6147 | 0.0 |
MP | LuCrO3 | data_[Lu4Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5634]
_cell_length_b [7.5753]
_cell_length_c [5.2114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LuCrO3]
_chemical_formula_sum '[Lu4 Cr4 O12]'
_cell_volume [219.6322]
_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
[
Lu Lu0 4 0.0727 0.2500 0.9773 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1936 0.5636 0.1879 1
O O3 4 0.0497 0.7500 0.6258 1
] | 2.531 | 0.0 | 0.5084 | 0.0 |
MP | Li2PtO6 | data_[Li4Pt2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.9889]
_cell_length_b [9.2601]
_cell_length_c [3.8002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2PtO6]
_chemical_formula_sum '[Li4 Pt2 O12]'
_cell_volume [204.5871]
_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 0.0000 0.3477 0.0000 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
O O2 8 0.0644 0.1711 0.6822 1
O O3 4 0.1794 0.5000 0.8038 1
] | 0.05 | 0.344 | 0.0377 | 0.2297 |
MP | Nb(PS4)2 | data_[Nb4P8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [12.2795]
_cell_length_b [12.2795]
_cell_length_c [7.7176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [Nb(PS4)2]
_chemical_formula_sum '[Nb4 P8 S32]'
_cell_volume [1163.7093]
_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 4 0.0836 0.5836 0.2500 1
P P1 8 0.0740 0.8258 0.0758 1
S S2 8 0.0074 0.2242 0.2876 1
S S3 8 0.0226 0.1469 0.8498 1
S S4 8 0.0578 0.4414 0.4831 1
S S5 8 0.1813 0.7114 0.0103 1
] | 1.51 | 0.007 | 0.395 | 0.0115 |
MP | Pb2OF2 | data_[Pb8O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [8.3392]
_cell_length_b [8.3392]
_cell_length_c [5.8808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Pb2OF2]
_chemical_formula_sum '[Pb8 O4 F8]'
_cell_volume [408.9619]
_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 0.2580 0.7946 1
Pb Pb1 4 0.2376 0.5000 0.3122 1
O O2 2 0.0000 0.5000 0.5250 1
O O3 1 0.0000 0.0000 0.0000 1
O O4 1 0.5000 0.5000 0.5000 1
F F5 4 0.2057 0.2057 0.5000 1
F F6 4 0.2758 0.2758 0.0000 1
] | 0.89 | 0.139 | 0.2941 | 0.1192 |
MP | C | data_[C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.4684]
_cell_length_b [2.4684]
_cell_length_c [12.0611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [63.6401]
_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 0.0000 0.0000 0.1667 1
] | 0.095 | 0.003 | 0.0619 | 0.0058 |
MP | TiAsH18C6N3Cl4 | data_[Ti4As4H72C24N12Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
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 [10.2796]
_cell_length_b [16.4306]
_cell_length_c [14.3914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.0604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiAsH18C6N3Cl4]
_chemical_formula_sum '[Ti4 As4 H72 C24 N12 Cl16]'
_cell_volume [1746.7116]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0489 0.1848 0.6907 1
As As1 4 0.0783 0.1147 0.9128 1
H H2 4 0.0020 0.0605 0.2203 1
H H3 4 0.0300 0.0277 0.3511 1
H H4 4 0.1359 0.5606 0.0227 1
H H5 4 0.1811 0.5128 0.3104 1
H H6 4 0.2005 0.6284 0.1451 1
H H7 4 0.2037 0.6900 0.4988 1
H H8 4 0.2037 0.2237 0.4746 1
H H9 4 0.2524 0.5103 0.7936 1
H H10 4 0.2662 0.7301 0.6400 1
H H11 4 0.2832 0.6166 0.8337 1
H H12 4 0.2982 0.5429 0.9322 1
H H13 4 0.3583 0.6038 0.1335 1
H H14 4 0.4000 0.7465 0.1063 1
H H15 4 0.4011 0.2261 0.1159 1
H H16 4 0.4013 0.0633 0.9432 1
H H17 4 0.4082 0.2222 0.5101 1
H H18 4 0.4797 0.6570 0.5041 1
H H19 4 0.4906 0.6033 0.4021 1
C C20 4 0.0350 0.5128 0.2479 1
C C21 4 0.2136 0.6155 0.0765 1
C C22 4 0.2282 0.5592 0.8326 1
C C23 4 0.2602 0.7434 0.5617 1
C C24 4 0.3231 0.2408 0.0142 1
C C25 4 0.4330 0.1190 0.9967 1
N N26 4 0.0316 0.5682 0.7549 1
N N27 4 0.1499 0.6844 0.9908 1
N N28 4 0.2684 0.1662 0.9360 1
Cl Cl29 4 0.1124 0.7471 0.2681 1
Cl Cl30 4 0.1962 0.1972 0.2222 1
Cl Cl31 4 0.2288 0.0052 0.0391 1
Cl Cl32 4 0.2298 0.1014 0.6928 1
] | 1.955 | 0.163 | 0.4501 | 0.1342 |
MP | KHoCoSi2O7 | data_[K4Ho4Co4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ho 1.2300 1.7500 1.0410
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.2963]
_cell_length_b [10.0227]
_cell_length_c [8.4145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KHoCoSi2O7]
_chemical_formula_sum '[K4 Ho4 Co4 Si8 O28]'
_cell_volume [642.0083]
_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 0.2143 0.4202 0.2167 1
Ho Ho1 4 0.2223 0.4901 0.7199 1
Co Co2 2 0.0000 0.1948 0.5000 1
Co Co3 2 0.0000 0.7173 0.0000 1
Si Si4 4 0.1094 0.7576 0.3905 1
Si Si5 4 0.1140 0.1822 0.8834 1
O O6 4 0.0058 0.1024 0.2961 1
O O7 4 0.0403 0.8327 0.2008 1
O O8 4 0.0937 0.5960 0.3976 1
O O9 4 0.1304 0.3407 0.8514 1
O O10 4 0.1911 0.3239 0.5245 1
O O11 4 0.1991 0.6130 0.9912 1
O O12 2 0.0000 0.1527 0.0000 1
O O13 2 0.0000 0.8233 0.5000 1
] | 3.101 | 0.089 | 0.5561 | 0.0849 |
MP | TmSeClO3 | data_[Tm4Se4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2528]
_cell_length_b [6.9203]
_cell_length_c [8.7798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TmSeClO3]
_chemical_formula_sum '[Tm4 Se4 Cl4 O12]'
_cell_volume [440.6714]
_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
[
Tm Tm0 4 0.1019 0.2500 0.4608 1
Se Se1 4 0.2087 0.2500 0.8662 1
Cl Cl2 4 0.0615 0.7500 0.8166 1
O O3 8 0.1397 0.5713 0.4324 1
O O4 4 0.2488 0.7500 0.1758 1
] | 4.337 | 0.0 | 0.6377 | 0.0 |
MP | Li5Co3(SnO5)2 | data_[Li5Co3Sn2O10]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2664]
_cell_length_b [5.2732]
_cell_length_c [8.0187]
_cell_angle_alpha [107.7839]
_cell_angle_beta [101.8773]
_cell_angle_gamma [100.7904]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Co3(SnO5)2]
_chemical_formula_sum '[Li5 Co3 Sn2 O10]'
_cell_volume [199.8889]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2219 0.9152 0.4011 1
Li Li1 2 0.4173 0.2926 0.7971 1
Li Li2 1 0.5000 0.5000 0.5000 1
Co Co3 2 0.2971 0.1014 0.1008 1
Co Co4 1 0.0000 0.5000 0.0000 1
Sn Sn5 2 0.1074 0.7071 0.6986 1
O O6 2 0.0592 0.0891 0.8514 1
O O7 2 0.1425 0.3149 0.5462 1
O O8 2 0.2154 0.4856 0.2230 1
O O9 2 0.3241 0.6966 0.9507 1
O O10 2 0.4586 0.8905 0.6611 1
] | 0.342 | 0.065 | 0.1586 | 0.0667 |
MP | Zn(InS2)2 | data_[Zn2In4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.9248]
_cell_length_b [3.9248]
_cell_length_c [25.3096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Zn(InS2)2]
_chemical_formula_sum '[Zn2 In4 S8]'
_cell_volume [337.6301]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.4119 1
In In1 2 0.3333 0.6667 0.0974 1
In In2 2 0.3333 0.6667 0.7556 1
S S3 2 0.0000 0.0000 0.0545 1
S S4 2 0.0000 0.0000 0.3051 1
S S5 2 0.3333 0.6667 0.1944 1
S S6 2 0.3333 0.6667 0.9317 1
] | 0.131 | 0.059 | 0.079 | 0.0618 |
MP | InSe | data_[In6Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0949]
_cell_length_b [4.0949]
_cell_length_c [26.8897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [InSe]
_chemical_formula_sum '[In6 Se6]'
_cell_volume [390.4871]
_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
[
In In0 3 0.0000 0.0000 0.8913 1
In In1 3 0.0000 0.0000 0.9966 1
Se Se2 3 0.0000 0.0000 0.1774 1
Se Se3 3 0.0000 0.0000 0.3770 1
] | 0.638 | 0.0 | 0.2399 | 0.0 |
MP | V5BiO10 | data_[V20Bi4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.0363]
_cell_length_b [10.0421]
_cell_length_c [10.3965]
_cell_angle_alpha [118.6352]
_cell_angle_beta [118.6663]
_cell_angle_gamma [90.0275]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V5BiO10]
_chemical_formula_sum '[V20 Bi4 O40]'
_cell_volume [769.9774]
_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 1 0.0320 0.5528 0.3996 1
V V1 1 0.0513 0.2314 0.8026 1
V V2 1 0.1557 0.9659 0.5932 1
V V3 1 0.1670 0.6369 0.9932 1
V V4 1 0.2316 0.7612 0.8041 1
V V5 1 0.2478 0.4342 0.2080 1
V V6 1 0.3561 0.1705 0.0049 1
V V7 1 0.3687 0.8431 0.3964 1
V V8 1 0.4300 0.9539 0.2027 1
V V9 1 0.4428 0.6323 0.6023 1
V V10 1 0.5555 0.3711 0.4044 1
V V11 1 0.5698 0.0477 0.8032 1
V V12 1 0.6327 0.1508 0.5981 1
V V13 1 0.6447 0.8282 0.9964 1
V V14 1 0.7538 0.5681 0.7984 1
V V15 1 0.7700 0.2422 0.2024 1
V V16 1 0.8298 0.3536 0.9969 1
V V17 1 0.8469 0.0278 0.3995 1
V V18 1 0.9568 0.7674 0.1980 1
V V19 1 0.9668 0.4430 0.5957 1
Bi Bi20 1 0.0121 0.0226 0.0352 1
Bi Bi21 1 0.3894 0.3823 0.7663 1
Bi Bi22 1 0.5862 0.5891 0.1786 1
Bi Bi23 1 0.8068 0.8118 0.6211 1
O O24 1 0.0335 0.7449 0.3961 1
O O25 1 0.0347 0.9957 0.3962 1
O O26 1 0.0597 0.4354 0.1930 1
O O27 1 0.1359 0.7584 0.1906 1
O O28 1 0.1557 0.1996 0.0096 1
O O29 1 0.1718 0.4626 0.0058 1
O O30 1 0.1981 0.8464 0.0042 1
O O31 1 0.2031 0.5528 0.7968 1
O O32 1 0.2311 0.9356 0.7936 1
O O33 1 0.2478 0.1997 0.7965 1
O O34 1 0.2605 0.6406 0.6074 1
O O35 1 0.3357 0.9635 0.5978 1
O O36 1 0.3617 0.6553 0.4033 1
O O37 1 0.3636 0.4085 0.4052 1
O O38 1 0.4004 0.0331 0.3851 1
O O39 1 0.4033 0.7416 0.1892 1
O O40 1 0.4435 0.1495 0.2106 1
O O41 1 0.4489 0.4131 0.2055 1
O O42 1 0.4526 0.8400 0.0050 1
O O43 1 0.5443 0.5841 0.7898 1
O O44 1 0.5491 0.1646 0.0052 1
O O45 1 0.5605 0.8492 0.7946 1
O O46 1 0.5958 0.2537 0.8042 1
O O47 1 0.6078 0.9513 0.6035 1
O O48 1 0.6359 0.3376 0.5871 1
O O49 1 0.6496 0.6089 0.6001 1
O O50 1 0.6628 0.0303 0.3933 1
O O51 1 0.7444 0.3724 0.4006 1
O O52 1 0.7513 0.7930 0.1974 1
O O53 1 0.7651 0.0622 0.2042 1
O O54 1 0.7906 0.4394 0.1848 1
O O55 1 0.8134 0.1531 0.0084 1
O O56 1 0.8349 0.5470 0.0032 1
O O57 1 0.8508 0.8091 0.0043 1
O O58 1 0.8610 0.2438 0.8140 1
O O59 1 0.9494 0.5635 0.8009 1
O O60 1 0.9532 0.9958 0.6013 1
O O61 1 0.9605 0.2595 0.5959 1
O O62 1 0.9932 0.3604 0.3995 1
O O63 1 0.9978 0.6513 0.6092 1
] | 0.5 | 0.022 | 0.205 | 0.0285 |
MP | Ba4Ta2TiZnO12 | data_[Ba16Ta8Ti4Zn4O48]
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
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [8.2032]
_cell_length_b [8.2032]
_cell_length_c [16.5448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Ba4Ta2TiZnO12]
_chemical_formula_sum '[Ba16 Ta8 Ti4 Zn4 O48]'
_cell_volume [1113.3412]
_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 16 0.2442 0.2500 0.1250 1
Ta Ta1 8 0.0000 0.0000 0.2511 1
Ti Ti2 4 0.0000 0.0000 0.5000 1
Zn Zn3 4 0.0000 0.0000 0.0000 1
O O4 16 0.0000 0.2401 0.2553 1
O O5 16 0.0000 0.2486 0.5034 1
O O6 8 0.0000 0.0000 0.1341 1
O O7 8 0.0000 0.0000 0.3804 1
] | 2.228 | 0.009 | 0.4793 | 0.014 |
MP | Lu2CdS4 | data_[Lu16Cd8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.1227]
_cell_length_b [11.1227]
_cell_length_c [11.1227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Lu2CdS4]
_chemical_formula_sum '[Lu16 Cd8 S32]'
_cell_volume [1376.0239]
_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
[
Lu Lu0 16 0.1250 0.1250 0.6250 1
Cd Cd1 8 0.0000 0.0000 0.0000 1
S S2 32 0.1163 0.1163 0.3837 1
] | 1.235 | 0.0 | 0.3546 | 0.0 |
MP | Cs2Pd(IBr2)2 | data_[Cs4Pd2I4Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pd 2.2000 1.4000 0.8462
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5027]
_cell_length_b [8.4647]
_cell_length_c [8.9255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.9448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Pd(IBr2)2]
_chemical_formula_sum '[Cs4 Pd2 I4 Br8]'
_cell_volume [691.4580]
_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 0.2458 0.0000 0.7241 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
I I2 4 0.1569 0.5000 0.6508 1
Br Br3 8 0.0157 0.2072 0.8185 1
] | 0.74 | 0.002 | 0.2632 | 0.0042 |
MP | Sn2GeTe3 | data_[Sn8Ge4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [12.2886]
_cell_length_b [4.3850]
_cell_length_c [14.3341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Sn2GeTe3]
_chemical_formula_sum '[Sn8 Ge4 Te12]'
_cell_volume [772.4002]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 1 0.1167 0.0000 0.3646 1
Sn Sn1 1 0.1169 0.0000 0.7002 1
Sn Sn2 1 0.3834 0.5000 0.8665 1
Sn Sn3 1 0.3856 0.5000 0.1980 1
Sn Sn4 1 0.3860 0.5000 0.5326 1
Sn Sn5 1 0.8827 0.5000 0.6340 1
Sn Sn6 1 0.8827 0.5000 0.2999 1
Sn Sn7 1 0.8837 0.5000 0.9676 1
Ge Ge8 1 0.1287 0.0000 0.0361 1
Ge Ge9 1 0.6263 0.0000 0.7944 1
Ge Ge10 1 0.6265 0.0000 0.4608 1
Ge Ge11 1 0.6267 0.0000 0.1277 1
Te Te12 1 0.1383 0.5000 0.8418 1
Te Te13 1 0.1397 0.5000 0.1625 1
Te Te14 1 0.1400 0.5000 0.5051 1
Te Te15 1 0.3526 0.0000 0.0080 1
Te Te16 1 0.3579 0.0000 0.3386 1
Te Te17 1 0.3589 0.0000 0.6733 1
Te Te18 1 0.6388 0.5000 0.0022 1
Te Te19 1 0.6394 0.5000 0.6688 1
Te Te20 1 0.6397 0.5000 0.3355 1
Te Te21 1 0.8494 0.0000 0.8276 1
Te Te22 1 0.8494 0.0000 0.4940 1
Te Te23 1 0.8501 0.0000 0.1599 1
] | 0.999 | 0.043 | 0.3147 | 0.0483 |
MP | Li9V6(P8O29)2 | data_[Li9V6P16O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8001]
_cell_length_b [9.8058]
_cell_length_c [13.9708]
_cell_angle_alpha [89.8778]
_cell_angle_beta [89.8870]
_cell_angle_gamma [60.1910]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li9V6(P8O29)2]
_chemical_formula_sum '[Li9 V6 P16 O58]'
_cell_volume [1164.9276]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0855 0.2253 0.0626 1
Li Li1 1 0.0941 0.6791 0.5577 1
Li Li2 1 0.2255 0.6819 0.0622 1
Li Li3 1 0.2259 0.0882 0.5567 1
Li Li4 1 0.3194 0.9060 0.9433 1
Li Li5 1 0.3302 0.3403 0.8851 1
Li Li6 1 0.6880 0.0880 0.0604 1
Li Li7 1 0.7746 0.9107 0.4385 1
Li Li8 1 0.9055 0.3220 0.4400 1
V V9 1 0.4358 0.9963 0.7475 1
V V10 1 0.4360 0.5681 0.2553 1
V V11 1 0.5683 0.0002 0.2513 1
V V12 1 0.5731 0.4296 0.7468 1
V V13 1 0.9994 0.4330 0.2462 1
V V14 1 0.9996 0.5700 0.7540 1
P P15 1 0.0877 0.6786 0.3412 1
P P16 1 0.0916 0.2282 0.8435 1
P P17 1 0.2307 0.0887 0.3415 1
P P18 1 0.2324 0.6800 0.8436 1
P P19 1 0.3149 0.7685 0.6578 1
P P20 1 0.3209 0.9104 0.1599 1
P P21 1 0.3321 0.3349 0.6278 1
P P22 1 0.3353 0.3340 0.1265 1
P P23 1 0.6653 0.6662 0.8717 1
P P24 1 0.6703 0.6652 0.3734 1
P P25 1 0.6815 0.0899 0.8412 1
P P26 1 0.6855 0.2310 0.3437 1
P P27 1 0.7666 0.3170 0.1563 1
P P28 1 0.7729 0.9129 0.6572 1
P P29 1 0.9134 0.7703 0.1581 1
P P30 1 0.9153 0.3191 0.6599 1
O O31 1 0.0004 0.2400 0.5696 1
O O32 1 0.0032 0.2090 0.7513 1
O O33 1 0.0038 0.7557 0.4326 1
O O34 1 0.0059 0.7635 0.0722 1
O O35 1 0.0107 0.2345 0.9343 1
O O36 1 0.0837 0.2558 0.3366 1
O O37 1 0.0869 0.6589 0.8400 1
O O38 1 0.0986 0.5201 0.3234 1
O O39 1 0.1157 0.3712 0.8252 1
O O40 1 0.1843 0.4844 0.6686 1
O O41 1 0.1868 0.3267 0.1634 1
O O42 1 0.2088 0.0002 0.2503 1
O O43 1 0.2135 0.7929 0.7546 1
O O44 1 0.2298 0.7628 0.5724 1
O O45 1 0.2397 0.0071 0.4330 1
O O46 1 0.2411 0.9977 0.0695 1
O O47 1 0.2469 0.7550 0.9336 1
O O48 1 0.2555 0.6577 0.3338 1
O O49 1 0.2593 0.0772 0.8377 1
O O50 1 0.3299 0.4871 0.1666 1
O O51 1 0.3318 0.1816 0.6699 1
O O52 1 0.3325 0.3301 0.5216 1
O O53 1 0.3330 0.3376 0.0182 1
O O54 1 0.3365 0.7445 0.1617 1
O O55 1 0.3395 0.9148 0.6594 1
O O56 1 0.3786 0.5153 0.8261 1
O O57 1 0.3817 0.0983 0.3210 1
O O58 1 0.4744 0.6169 0.6764 1
O O59 1 0.4790 0.3354 0.6742 1
O O60 1 0.4802 0.8978 0.1770 1
O O61 1 0.4874 0.1872 0.1641 1
O O62 1 0.5127 0.8199 0.8283 1
O O63 1 0.5146 0.1067 0.8223 1
O O64 1 0.5192 0.6666 0.3259 1
O O65 1 0.5225 0.3826 0.3241 1
O O66 1 0.6158 0.4773 0.1772 1
O O67 1 0.6200 0.9040 0.6812 1
O O68 1 0.6508 0.6716 0.9774 1
O O69 1 0.6558 0.2593 0.8334 1
O O70 1 0.6587 0.5227 0.8241 1
O O71 1 0.6632 0.0857 0.3419 1
O O72 1 0.6638 0.6644 0.4800 1
O O73 1 0.6734 0.8144 0.3343 1
O O74 1 0.7454 0.9161 0.1606 1
O O75 1 0.7471 0.3403 0.6648 1
O O76 1 0.7507 0.0087 0.9323 1
O O77 1 0.7552 0.9965 0.5657 1
O O78 1 0.7567 0.2363 0.0693 1
O O79 1 0.7644 0.2440 0.4307 1
O O80 1 0.7905 0.2098 0.2500 1
O O81 1 0.7905 0.0014 0.7498 1
O O82 1 0.8117 0.6653 0.8295 1
O O83 1 0.8143 0.5135 0.3328 1
O O84 1 0.9027 0.6194 0.1753 1
O O85 1 0.9073 0.4774 0.6767 1
O O86 1 0.9128 0.3385 0.1579 1
O O87 1 0.9182 0.7473 0.6612 1
O O88 1 0.9926 0.7942 0.2540 1
] | 0.579 | 0.047 | 0.2256 | 0.0518 |
MP | Pb4Br3NO16 | data_[Pb16Br12N4O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.6396]
_cell_length_b [17.1690]
_cell_length_c [13.0320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Pb4Br3NO16]
_chemical_formula_sum '[Pb16 Br12 N4 O64]'
_cell_volume [1708.8083]
_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 0.0073 0.0314 0.8237 1
Pb Pb1 4 0.0344 0.1281 0.1100 1
Pb Pb2 4 0.1447 0.1737 0.3882 1
Pb Pb3 4 0.4536 0.0435 0.2259 1
Br Br4 4 0.0431 0.3830 0.4709 1
Br Br5 4 0.3049 0.1866 0.6824 1
Br Br6 4 0.3110 0.3891 0.0908 1
N N7 4 0.1134 0.2700 0.9069 1
O O8 4 0.1283 0.3279 0.8485 1
O O9 4 0.1624 0.4519 0.4131 1
O O10 4 0.1626 0.0130 0.1823 1
O O11 4 0.1663 0.3503 0.5725 1
O O12 4 0.2415 0.2480 0.9627 1
O O13 4 0.2567 0.9496 0.8672 1
O O14 4 0.2692 0.1524 0.2236 1
O O15 4 0.2769 0.4680 0.1689 1
O O16 4 0.3078 0.1254 0.7849 1
O O17 4 0.3422 0.1316 0.5792 1
O O18 4 0.3777 0.0682 0.0280 1
O O19 4 0.4239 0.3278 0.1664 1
O O20 4 0.4547 0.5782 0.5032 1
O O21 4 0.4597 0.4004 0.7796 1
O O22 4 0.4693 0.2668 0.4108 1
O O23 4 0.4959 0.2381 0.6996 1
] | 0.02 | 0.205 | 0.0183 | 0.1589 |
MP | CuH11C5NO6 | data_[Cu4H44C20N4O24]
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 [13.8600]
_cell_length_b [8.8497]
_cell_length_c [8.9110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9039]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH11C5NO6]
_chemical_formula_sum '[Cu4 H44 C20 N4 O24]'
_cell_volume [907.1575]
_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 4 0.2500 0.2500 0.5000 1
H H1 8 0.0093 0.1476 0.5876 1
H H2 8 0.0647 0.6149 0.2592 1
H H3 8 0.0937 0.2953 0.0349 1
H H4 8 0.1227 0.1492 0.9246 1
H H5 8 0.2118 0.0272 0.7722 1
H H6 4 0.0000 0.3365 0.2500 1
C C7 8 0.0558 0.2208 0.9170 1
C C8 8 0.2190 0.4597 0.7227 1
C C9 4 0.0000 0.2115 0.2500 1
N N10 4 0.0000 0.3137 0.7500 1
O O11 8 0.0964 0.1417 0.3393 1
O O12 8 0.1733 0.5099 0.8020 1
O O13 8 0.1891 0.3341 0.6374 1
] | 0.829 | 0.198 | 0.282 | 0.1549 |
MP | Fe14Cu7(PO4)18 | data_[Fe14Cu7P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
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 [9.8919]
_cell_length_b [11.1314]
_cell_length_c [12.8702]
_cell_angle_alpha [70.8803]
_cell_angle_beta [72.2707]
_cell_angle_gamma [78.7132]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe14Cu7(PO4)18]
_chemical_formula_sum '[Fe14 Cu7 P18 O72]'
_cell_volume [1268.1036]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0157 0.5332 0.8680 1
Fe Fe1 2 0.0977 0.6230 0.4269 1
Fe Fe2 2 0.2355 0.0437 0.2397 1
Fe Fe3 2 0.3177 0.1334 0.7990 1
Fe Fe4 2 0.3334 0.6668 0.6664 1
Fe Fe5 2 0.3489 0.1991 0.5347 1
Fe Fe6 2 0.4308 0.2894 0.0937 1
Cu Cu7 2 0.1110 0.6922 0.1591 1
Cu Cu8 2 0.2210 0.9750 0.5071 1
Cu Cu9 2 0.4457 0.3584 0.8263 1
Cu Cu10 1 0.0000 0.0000 0.0000 1
P P11 2 0.0001 0.2281 0.3710 1
P P12 2 0.0505 0.0972 0.7209 1
P P13 2 0.1573 0.2424 0.0090 1
P P14 2 0.1740 0.4213 0.6575 1
P P15 2 0.2826 0.5695 0.9463 1
P P16 2 0.3332 0.4385 0.2957 1
P P17 2 0.3341 0.8943 0.0380 1
P P18 2 0.3841 0.7639 0.3871 1
P P19 2 0.4925 0.9120 0.6759 1
O O20 2 0.0030 0.7199 0.5318 1
O O21 2 0.0279 0.3314 0.2549 1
O O22 2 0.0385 0.7663 0.2929 1
O O23 2 0.0472 0.0041 0.2496 1
O O24 2 0.0549 0.1493 0.0246 1
O O25 2 0.0612 0.4077 0.7764 1
O O26 2 0.0769 0.3801 0.0066 1
O O27 2 0.0917 0.4588 0.5633 1
O O28 2 0.1242 0.1186 0.3683 1
O O29 2 0.1250 0.0739 0.8182 1
O O30 2 0.1477 0.8171 0.6116 1
O O31 2 0.1656 0.0977 0.6055 1
O O32 2 0.1669 0.5692 0.0611 1
O O33 2 0.1880 0.8467 0.0561 1
O O34 2 0.2081 0.5926 0.8488 1
O O35 2 0.2092 0.5479 0.2984 1
O O36 2 0.2397 0.2062 0.1032 1
O O37 2 0.2553 0.2844 0.6604 1
O O38 2 0.2703 0.2582 0.8904 1
O O39 2 0.2746 0.5153 0.6415 1
O O40 2 0.2863 0.6625 0.4172 1
O O41 2 0.2947 0.8998 0.3736 1
O O42 2 0.3057 0.3350 0.4118 1
O O43 2 0.3310 0.9467 0.1350 1
O O44 2 0.3364 0.3865 0.1984 1
O O45 2 0.3605 0.9976 0.9220 1
O O46 2 0.3714 0.4334 0.9598 1
O O47 2 0.3804 0.6708 0.9164 1
O O48 2 0.3914 0.8182 0.6924 1
O O49 2 0.3952 0.0740 0.4431 1
O O50 2 0.4113 0.0491 0.6728 1
O O51 2 0.4251 0.1255 0.2300 1
O O52 2 0.4584 0.7408 0.4847 1
O O53 2 0.4594 0.7854 0.0349 1
O O54 2 0.4812 0.4836 0.2783 1
O O55 2 0.4996 0.7638 0.2724 1
] | 0.083 | 0.023 | 0.0558 | 0.0295 |
MP | LaClO2 | data_[La2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [5.1453]
_cell_length_b [4.3960]
_cell_length_c [6.8402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0177]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaClO2]
_chemical_formula_sum '[La2 Cl2 O4]'
_cell_volume [146.2724]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.1659 0.2500 0.3278 1
Cl Cl1 2 0.2218 0.2500 0.9209 1
O O2 2 0.2313 0.7500 0.5295 1
O O3 2 0.3834 0.7500 0.3782 1
] | 3.622 | 0.163 | 0.5935 | 0.1342 |
MP | K3BS3 | data_[K12B4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3228]
_cell_length_b [6.2767]
_cell_length_c [12.7539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3BS3]
_chemical_formula_sum '[K12 B4 S12]'
_cell_volume [765.5598]
_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 0.0993 0.5557 0.8502 1
K K1 4 0.2347 0.1680 0.1105 1
K K2 4 0.4686 0.7270 0.5921 1
B B3 4 0.2684 0.6289 0.2595 1
S S4 4 0.1623 0.6720 0.1089 1
S S5 4 0.2132 0.0748 0.8385 1
S S6 4 0.4218 0.7036 0.8314 1
] | 2.715 | 0.0 | 0.5247 | 0.0 |
MP | K2P2PdS6 | data_[K8P8Pd4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.9465]
_cell_length_b [7.2136]
_cell_length_c [10.2694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2P2PdS6]
_chemical_formula_sum '[K8 P8 Pd4 S24]'
_cell_volume [1181.3057]
_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 0.1190 0.2500 0.5646 1
K K1 4 0.1832 0.2500 0.0863 1
P P2 4 0.0565 0.7500 0.7189 1
P P3 4 0.1681 0.7500 0.8502 1
Pd Pd4 4 0.0000 0.0000 0.0000 1
S S5 8 0.0080 0.0128 0.2303 1
S S6 8 0.2327 0.5149 0.8337 1
S S7 4 0.0902 0.7500 0.5328 1
S S8 4 0.0947 0.7500 0.0268 1
] | 1.242 | 0.002 | 0.3557 | 0.0042 |
MP | Li2TiO3 | data_[Li32Ti16O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4191]
_cell_length_b [8.3143]
_cell_length_c [13.2288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3697]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2TiO3]
_chemical_formula_sum '[Li32 Ti16 O48]'
_cell_volume [878.8109]
_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 8 0.0833 0.2479 0.6687 1
Li Li1 8 0.1641 0.0006 0.3327 1
Li Li2 8 0.1674 0.4979 0.3305 1
Li Li3 4 0.0000 0.0000 0.0000 1
Li Li4 4 0.2500 0.2500 0.5000 1
Ti Ti5 8 0.0926 0.2361 0.1747 1
Ti Ti6 4 0.0000 0.5000 0.0000 1
Ti Ti7 4 0.2500 0.2500 0.0000 1
O O8 8 0.0107 0.2563 0.0026 1
O O9 8 0.0759 0.5092 0.6535 1
O O10 8 0.0815 0.0174 0.1642 1
O O11 8 0.1513 0.2515 0.3249 1
O O12 8 0.1831 0.2486 0.8415 1
O O13 8 0.2372 0.4851 0.9994 1
] | 2.26 | 0.034 | 0.4825 | 0.0402 |
MP | CaMn2O4 | data_[Ca4Mn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6892]
_cell_length_b [5.7932]
_cell_length_c [10.9529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaMn2O4]
_chemical_formula_sum '[Ca4 Mn8 O16]'
_cell_volume [360.7552]
_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 0.2684 0.0802 0.4055 1
Mn Mn1 4 0.1345 0.5872 0.3497 1
Mn Mn2 4 0.3613 0.0452 0.1247 1
O O3 4 0.1034 0.2240 0.0532 1
O O4 4 0.1212 0.5954 0.7255 1
O O5 4 0.3811 0.1060 0.7886 1
O O6 4 0.3946 0.7169 0.4601 1
] | 1.569 | 0.091 | 0.403 | 0.0864 |
MP | Ba3MgV4O14 | data_[Ba12Mg4V16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2974]
_cell_length_b [14.1898]
_cell_length_c [14.3033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3MgV4O14]
_chemical_formula_sum '[Ba12 Mg4 V16 O56]'
_cell_volume [1399.9623]
_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 0.1092 0.0550 0.2817 1
Ba Ba1 4 0.2295 0.1066 0.9850 1
Ba Ba2 4 0.4415 0.7295 0.7040 1
Mg Mg3 4 0.1203 0.5980 0.0065 1
V V4 4 0.0139 0.6874 0.7679 1
V V5 4 0.1964 0.6704 0.4491 1
V V6 4 0.3899 0.1093 0.5491 1
V V7 4 0.3992 0.5278 0.2397 1
O O8 4 0.0003 0.1089 0.6432 1
O O9 4 0.0380 0.5765 0.4226 1
O O10 4 0.1025 0.6249 0.6894 1
O O11 4 0.1179 0.7476 0.0157 1
O O12 4 0.1641 0.0532 0.4865 1
O O13 4 0.1902 0.7213 0.3280 1
O O14 4 0.1968 0.2429 0.8008 1
O O15 4 0.2225 0.5977 0.1583 1
O O16 4 0.3044 0.0228 0.8208 1
O O17 4 0.3502 0.2220 0.5736 1
O O18 4 0.4085 0.0993 0.2001 1
O O19 4 0.4153 0.6313 0.5237 1
O O20 4 0.4516 0.6075 0.0168 1
O O21 4 0.4978 0.5588 0.8252 1
] | 3.183 | 0.007 | 0.5623 | 0.0115 |
MP | Li2Bi5B3O13 | data_[Li4Bi10B6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.7598]
_cell_length_b [3.7305]
_cell_length_c [16.3968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2Bi5B3O13]
_chemical_formula_sum '[Li4 Bi10 B6 O26]'
_cell_volume [639.1707]
_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 0.2135 0.2500 0.7321 1
Li Li1 2 0.3901 0.7500 0.9449 1
Bi Bi2 2 0.0338 0.2500 0.3763 1
Bi Bi3 2 0.1478 0.2500 0.9941 1
Bi Bi4 2 0.1835 0.7500 0.2004 1
Bi Bi5 2 0.3594 0.7500 0.4379 1
Bi Bi6 2 0.4715 0.7500 0.7018 1
B B7 2 0.0949 0.7500 0.8160 1
B B8 2 0.2149 0.2500 0.5765 1
B B9 2 0.4045 0.2500 0.1028 1
O O10 2 0.0400 0.2500 0.1976 1
O O11 2 0.0826 0.7500 0.0586 1
O O12 2 0.0893 0.2500 0.5847 1
O O13 2 0.1387 0.7500 0.3383 1
O O14 2 0.1440 0.7500 0.7443 1
O O15 2 0.1762 0.7500 0.8942 1
O O16 2 0.2390 0.2500 0.4970 1
O O17 2 0.2933 0.2500 0.1374 1
O O18 2 0.3132 0.2500 0.6497 1
O O19 2 0.3821 0.2500 0.0159 1
O O20 2 0.3968 0.7500 0.2963 1
O O21 2 0.4742 0.7500 0.8472 1
O O22 2 0.4848 0.2500 0.4314 1
] | 2.127 | 0.042 | 0.4688 | 0.0474 |
MP | AlH2PbO2F3 | data_[Al2H4Pb2O4F6]
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
Pb 2.3300 1.8000 1.1225
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 [5.0816]
_cell_length_b [6.3966]
_cell_length_c [6.9234]
_cell_angle_alpha [74.5219]
_cell_angle_beta [89.6113]
_cell_angle_gamma [72.3819]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlH2PbO2F3]
_chemical_formula_sum '[Al2 H4 Pb2 O4 F6]'
_cell_volume [206.0403]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.1618 0.8147 0.6740 1
H H1 2 0.2661 0.1857 0.5231 1
H H2 2 0.2684 0.1442 0.1379 1
Pb Pb3 2 0.2044 0.6890 0.1934 1
O O4 2 0.0957 0.1031 0.1370 1
O O5 2 0.0991 0.1362 0.5473 1
F F6 2 0.1880 0.5144 0.7715 1
F F7 2 0.4288 0.7940 0.8631 1
F F8 2 0.4447 0.7398 0.5113 1
] | 4.497 | 0.0 | 0.6467 | 0.0 |
MP | KLiSi2O5 | data_[K2Li2Si4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.0847]
_cell_length_b [4.8745]
_cell_length_c [8.3037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KLiSi2O5]
_chemical_formula_sum '[K2 Li2 Si4 O10]'
_cell_volume [245.8436]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0294 0.3135 0.6862 1
Li Li1 2 0.1296 0.2992 0.0944 1
Si Si2 2 0.3699 0.7798 0.9358 1
Si Si3 2 0.4409 0.3645 0.3938 1
O O4 2 0.1465 0.6526 0.9917 1
O O5 2 0.1927 0.3085 0.3286 1
O O6 2 0.3700 0.7934 0.7371 1
O O7 2 0.4064 0.1022 0.0010 1
O O8 2 0.4814 0.6930 0.4403 1
] | 4.707 | 0.0 | 0.658 | 0.0 |
MP | Ca10Ta3Ti4Al3(SiO5)10 | data_[Ca10Ta3Ti4Al3Si10O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4800]
_cell_length_b [7.1301]
_cell_length_c [25.1827]
_cell_angle_alpha [84.5025]
_cell_angle_beta [85.7789]
_cell_angle_gamma [76.0261]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca10Ta3Ti4Al3(SiO5)10]
_chemical_formula_sum '[Ca10 Ta3 Ti4 Al3 Si10 O50]'
_cell_volume [949.1586]
_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 2 0.0528 0.4111 0.6325 1
Ca Ca1 2 0.1451 0.9901 0.7667 1
Ca Ca2 2 0.2621 0.7827 0.0349 1
Ca Ca3 2 0.3417 0.4101 0.1669 1
Ca Ca4 2 0.4537 0.2090 0.4320 1
Ta Ta5 2 0.4024 0.7989 0.3004 1
Ta Ta6 1 0.0000 0.0000 0.5000 1
Ti Ti7 2 0.1964 0.4008 0.8991 1
Ti Ti8 2 0.2003 0.8979 0.9012 1
Al Al9 2 0.4009 0.3006 0.2993 1
Al Al10 1 0.0000 0.5000 0.5000 1
Si Si11 2 0.0513 0.8773 0.6377 1
Si Si12 2 0.1472 0.5209 0.7635 1
Si Si13 2 0.2465 0.2884 0.0355 1
Si Si14 2 0.3532 0.9152 0.1628 1
Si Si15 2 0.4523 0.6767 0.4377 1
O O16 2 0.0360 0.1559 0.0367 1
O O17 2 0.0420 0.9393 0.3232 1
O O18 2 0.0805 0.0616 0.1489 1
O O19 2 0.0983 0.2418 0.4873 1
O O20 2 0.0983 0.4211 0.8243 1
O O21 2 0.1029 0.9755 0.5765 1
O O22 2 0.1032 0.1638 0.9136 1
O O23 2 0.1268 0.3385 0.2508 1
O O24 2 0.1598 0.4622 0.0769 1
O O25 2 0.1668 0.2461 0.3614 1
O O26 2 0.2339 0.5536 0.4382 1
O O27 2 0.2406 0.3394 0.7234 1
O O28 2 0.2746 0.4650 0.5485 1
O O29 2 0.2964 0.8208 0.2239 1
O O30 2 0.2967 0.6375 0.8862 1
O O31 2 0.2999 0.3854 0.9751 1
O O32 2 0.3037 0.5578 0.3131 1
O O33 2 0.3246 0.7364 0.6517 1
O O34 2 0.3591 0.8599 0.4768 1
O O35 2 0.3644 0.6461 0.7619 1
O O36 2 0.4357 0.9541 0.8375 1
O O37 2 0.4419 0.7374 0.1231 1
O O38 2 0.4796 0.8586 0.9504 1
O O39 2 0.4955 0.2241 0.6234 1
O O40 2 0.4974 0.0420 0.2869 1
] | 2.843 | 0.006 | 0.5355 | 0.0101 |
MP | Li7Mn5O12 | data_[Li14Mn10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7487]
_cell_length_b [7.7574]
_cell_length_c [8.3480]
_cell_angle_alpha [74.7546]
_cell_angle_beta [74.5112]
_cell_angle_gamma [67.7535]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li7Mn5O12]
_chemical_formula_sum '[Li14 Mn10 O24]'
_cell_volume [440.1453]
_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 0.0892 0.5867 0.5820 1
Li Li1 2 0.1476 0.1846 0.6679 1
Li Li2 2 0.2471 0.7498 0.2518 1
Li Li3 2 0.2511 0.7507 0.7491 1
Li Li4 2 0.3595 0.3212 0.8315 1
Li Li5 2 0.4177 0.9067 0.9255 1
Li Li6 1 0.0000 0.0000 0.5000 1
Li Li7 1 0.5000 0.5000 0.0000 1
Mn Mn8 2 0.0861 0.5830 0.0842 1
Mn Mn9 2 0.1743 0.1588 0.1629 1
Mn Mn10 2 0.3244 0.3420 0.3349 1
Mn Mn11 2 0.4194 0.9112 0.4149 1
Mn Mn12 1 0.0000 0.0000 0.0000 1
Mn Mn13 1 0.5000 0.5000 0.5000 1
O O14 2 0.0064 0.0077 0.2318 1
O O15 2 0.0500 0.6049 0.8513 1
O O16 2 0.0933 0.5698 0.3170 1
O O17 2 0.1633 0.1776 0.3958 1
O O18 2 0.1707 0.1460 0.9328 1
O O19 2 0.2181 0.7653 0.0031 1
O O20 2 0.2797 0.7350 0.4978 1
O O21 2 0.3311 0.3207 0.0764 1
O O22 2 0.3343 0.3487 0.5902 1
O O23 2 0.3955 0.9387 0.1800 1
O O24 2 0.4438 0.9045 0.6490 1
O O25 2 0.4901 0.4918 0.2690 1
] | 0.898 | 0.03 | 0.2957 | 0.0364 |
MP | Nd2Th8O19 | data_[Nd2Th8O19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.9754]
_cell_length_b [3.9754]
_cell_length_c [28.1666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Nd2Th8O19]
_chemical_formula_sum '[Nd2 Th8 O19]'
_cell_volume [445.1389]
_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
[
Nd Nd0 2 0.0000 0.5000 0.0561 1
Th Th1 2 0.0000 0.5000 0.2499 1
Th Th2 2 0.0000 0.5000 0.4496 1
Th Th3 2 0.0000 0.5000 0.6503 1
Th Th4 2 0.0000 0.5000 0.8497 1
O O5 2 0.0000 0.0000 0.1052 1
O O6 2 0.0000 0.0000 0.2025 1
O O7 2 0.0000 0.0000 0.3000 1
O O8 2 0.0000 0.0000 0.3996 1
O O9 2 0.5000 0.5000 0.0955 1
O O10 2 0.5000 0.5000 0.1984 1
O O11 2 0.5000 0.5000 0.2996 1
O O12 2 0.5000 0.5000 0.3997 1
O O13 1 0.0000 0.0000 0.0000 1
O O14 1 0.0000 0.0000 0.5000 1
O O15 1 0.5000 0.5000 0.5000 1
] | 2.954 | 0.026 | 0.5446 | 0.0325 |
MP | CoHCO4 | data_[Co6H6C6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.2224]
_cell_length_b [10.2224]
_cell_length_c [6.1983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [CoHCO4]
_chemical_formula_sum '[Co6 H6 C6 O24]'
_cell_volume [560.9257]
_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
[
Co Co0 6 0.0000 0.5000 0.0000 1
H H1 6 0.1901 0.6397 0.7500 1
C C2 6 0.2018 0.7637 0.2500 1
O O3 12 0.1450 0.7033 0.0649 1
O O4 6 0.1059 0.4290 0.2500 1
O O5 6 0.1218 0.5290 0.7500 1
] | 0.167 | 0.049 | 0.0947 | 0.0535 |
MP | K2Ge2Se5 | data_[K16Ge16Se40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2501]
_cell_length_b [10.0338]
_cell_length_c [23.9885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Ge2Se5]
_chemical_formula_sum '[K16 Ge16 Se40]'
_cell_volume [2462.9583]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1592 0.1196 0.1567 1
K K1 4 0.3171 0.6205 0.4970 1
K K2 4 0.3202 0.6463 0.2608 1
K K3 4 0.4329 0.5020 0.1048 1
Ge Ge4 4 0.0537 0.7282 0.1244 1
Ge Ge5 4 0.1606 0.5844 0.8792 1
Ge Ge6 4 0.2602 0.2284 0.4682 1
Ge Ge7 4 0.2738 0.2424 0.3072 1
Se Se8 4 0.0397 0.1904 0.9635 1
Se Se9 4 0.0510 0.1824 0.7958 1
Se Se10 4 0.0616 0.0108 0.6278 1
Se Se11 4 0.1633 0.6872 0.3754 1
Se Se12 4 0.2695 0.7037 0.6328 1
Se Se13 4 0.2722 0.5123 0.9665 1
Se Se14 4 0.2845 0.0011 0.3036 1
Se Se15 4 0.3697 0.1944 0.0489 1
Se Se16 4 0.3815 0.1797 0.8936 1
Se Se17 4 0.3870 0.1836 0.7328 1
] | 1.948 | 0.003 | 0.4493 | 0.0058 |
MP | Rb2LaAuCl6 | data_[Rb8La4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0385]
_cell_length_b [11.0385]
_cell_length_c [11.0385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2LaAuCl6]
_chemical_formula_sum '[Rb8 La4 Au4 Cl24]'
_cell_volume [1345.0303]
_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 0.2500 0.2500 0.2500 1
La La1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2506 1
] | 2.301 | 0.145 | 0.4866 | 0.123 |
MP | V3H8(NO4)2 | data_[V6H16N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [P4bm]
_cell_length_a [9.0286]
_cell_length_b [9.0286]
_cell_length_c [5.6921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [V3H8(NO4)2]
_chemical_formula_sum '[V6 H16 N4 O16]'
_cell_volume [464.0021]
_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 4 0.1337 0.6337 0.0042 1
V V1 2 0.0000 0.0000 0.0032 1
H H2 8 0.1115 0.2575 0.6420 1
H H3 4 0.0993 0.4007 0.4519 1
H H4 4 0.2333 0.2667 0.4192 1
N N5 4 0.1706 0.3294 0.5369 1
O O6 8 0.0843 0.8076 0.8958 1
O O7 4 0.1318 0.6318 0.2990 1
O O8 2 0.0000 0.0000 0.2912 1
O O9 2 0.0000 0.5000 0.8935 1
] | 1.979 | 0.067 | 0.4528 | 0.0682 |
MP | Li2MnVP2(O4F)2 | data_[Li4Mn2V2P4O16F4]
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
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 [6.9123]
_cell_length_b [7.4240]
_cell_length_c [7.9812]
_cell_angle_alpha [87.1032]
_cell_angle_beta [88.3707]
_cell_angle_gamma [62.8534]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2MnVP2(O4F)2]
_chemical_formula_sum '[Li4 Mn2 V2 P4 O16 F4]'
_cell_volume [363.9819]
_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 0.2462 0.8118 0.3255 1
Li Li1 2 0.2559 0.1877 0.1741 1
Mn Mn2 1 0.0000 0.5000 0.5000 1
Mn Mn3 1 0.5000 0.0000 0.5000 1
V V4 1 0.0000 0.0000 0.0000 1
V V5 1 0.5000 0.5000 0.0000 1
P P6 2 0.2188 0.7644 0.6597 1
P P7 2 0.2819 0.2387 0.8374 1
O O8 2 0.0104 0.8881 0.7678 1
O O9 2 0.0922 0.3885 0.7281 1
O O10 2 0.1621 0.6616 0.5174 1
O O11 2 0.2212 0.0872 0.9395 1
O O12 2 0.2781 0.9185 0.5588 1
O O13 2 0.3290 0.3456 0.9821 1
O O14 2 0.4078 0.6125 0.7672 1
O O15 2 0.4917 0.1164 0.7322 1
F F16 2 0.2342 0.7379 0.1003 1
F F17 2 0.2703 0.2630 0.3906 1
] | 0.51 | 0.03 | 0.2077 | 0.0364 |
MP | Ca10P6O25 | data_[Ca10P6O25]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.5923]
_cell_length_b [9.5923]
_cell_length_c [6.8996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Ca10P6O25]
_chemical_formula_sum '[Ca10 P6 O25]'
_cell_volume [549.7890]
_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 3 0.3882 0.3315 0.2496 1
Ca Ca1 3 0.4382 0.1085 0.7473 1
Ca Ca2 1 0.0000 0.0000 0.5060 1
Ca Ca3 1 0.0000 0.0000 0.9983 1
Ca Ca4 1 0.3333 0.6667 0.5045 1
Ca Ca5 1 0.3333 0.6667 0.9905 1
P P6 3 0.0433 0.7400 0.7505 1
P P7 3 0.0534 0.3633 0.2481 1
O O8 3 0.0722 0.2101 0.7563 1
O O9 3 0.1578 0.6695 0.7483 1
O O10 3 0.1846 0.0046 0.2497 1
O O11 3 0.2184 0.7572 0.2443 1
O O12 3 0.3098 0.2463 0.5653 1
O O13 3 0.3194 0.2512 0.9310 1
O O14 3 0.4210 0.0028 0.4282 1
O O15 3 0.4241 0.0098 0.0708 1
O O16 1 0.6667 0.3333 0.7305 1
] | 3.078 | 0.008 | 0.5543 | 0.0128 |
MP | LaN(ClO)4 | data_[La2N2Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [P2_12_12]
_cell_length_a [8.5414]
_cell_length_b [12.9694]
_cell_length_c [4.1110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [LaN(ClO)4]
_chemical_formula_sum '[La2 N2 Cl8 O8]'
_cell_volume [455.4049]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.4265 1
N N1 2 0.0000 0.0000 0.0513 1
Cl Cl2 4 0.1111 0.3010 0.1378 1
Cl Cl3 4 0.1969 0.0844 0.6416 1
O O4 4 0.0555 0.4055 0.9254 1
O O5 4 0.0693 0.9268 0.1371 1
] | 0.381 | 0.332 | 0.1709 | 0.2241 |
MP | Li2FeO3 | data_[Li8Fe4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0912]
_cell_length_b [8.8022]
_cell_length_c [5.1076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2FeO3]
_chemical_formula_sum '[Li8 Fe4 O12]'
_cell_volume [215.4837]
_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 2 0.0000 0.1514 0.5000 1
Li Li1 2 0.0000 0.5049 0.5000 1
Li Li2 2 0.0000 0.8253 0.5000 1
Li Li3 2 0.0000 0.9923 0.0000 1
Fe Fe4 2 0.0000 0.3262 0.0000 1
Fe Fe5 2 0.0000 0.6596 0.0000 1
O O6 4 0.2199 0.5004 0.2316 1
O O7 4 0.2329 0.6662 0.7773 1
O O8 4 0.2416 0.8092 0.2286 1
] | 0.091 | 0.0 | 0.0599 | 0.0 |
MP | Li4Ti3Cr5O16 | data_[Li8Ti6Cr10O32]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1946]
_cell_length_b [5.9207]
_cell_length_c [9.5489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti3Cr5O16]
_chemical_formula_sum '[Li8 Ti6 Cr10 O32]'
_cell_volume [576.3625]
_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 0.0004 0.0000 0.4984 1
Li Li1 2 0.1668 0.5000 0.8903 1
Li Li2 2 0.3331 0.0000 0.3934 1
Li Li3 2 0.4962 0.5000 0.9947 1
Ti Ti4 4 0.0846 0.2528 0.2136 1
Ti Ti5 2 0.1706 0.0000 0.7169 1
Cr Cr6 4 0.4155 0.2458 0.7103 1
Cr Cr7 2 0.1674 0.5000 0.4860 1
Cr Cr8 2 0.3295 0.5000 0.2137 1
Cr Cr9 2 0.3362 0.0000 0.9837 1
O O10 4 0.0837 0.2463 0.6027 1
O O11 4 0.2379 0.2787 0.3407 1
O O12 4 0.2594 0.2186 0.8400 1
O O13 4 0.4223 0.2509 0.1029 1
O O14 2 0.0011 0.0000 0.8089 1
O O15 2 0.0017 0.0000 0.3119 1
O O16 2 0.0208 0.5000 0.3389 1
O O17 2 0.1616 0.5000 0.1031 1
O O18 2 0.1651 0.0000 0.1047 1
O O19 2 0.3292 0.0000 0.6020 1
O O20 2 0.3347 0.5000 0.6050 1
O O21 2 0.4787 0.0000 0.8358 1
] | 0.187 | 0.035 | 0.103 | 0.0411 |
MP | Cs2MgH4 | data_[Cs4Mg2H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3239]
_cell_length_b [4.3239]
_cell_length_c [14.9713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2MgH4]
_chemical_formula_sum '[Cs4 Mg2 H8]'
_cell_volume [279.9069]
_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 0.0000 0.0000 0.3552 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0000 0.0000 0.1308 1
H H3 4 0.0000 0.5000 0.0000 1
] | 2.995 | 0.007 | 0.5478 | 0.0115 |
MP | Sr2Sn | data_[Sr8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3969]
_cell_length_b [5.4255]
_cell_length_c [10.1745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2Sn]
_chemical_formula_sum '[Sr8 Sn4]'
_cell_volume [463.5283]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0203 0.7500 0.3179 1
Sr Sr1 4 0.1577 0.7500 0.9263 1
Sn Sn2 4 0.2493 0.7500 0.6059 1
] | 0.152 | 0.0 | 0.0883 | 0.0 |
MP | LiMgH6Ir | data_[Li4Mg4H24Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.6634]
_cell_length_b [6.6634]
_cell_length_c [6.6634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [LiMgH6Ir]
_chemical_formula_sum '[Li4 Mg4 H24 Ir4]'
_cell_volume [295.8667]
_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 3 0.0000 0.0000 0.5000 1
Li Li1 1 0.0000 0.0000 0.0000 1
Mg Mg2 3 0.0000 0.5000 0.5000 1
Mg Mg3 1 0.5000 0.5000 0.5000 1
H H4 12 0.0065 0.2496 0.2496 1
H H5 12 0.2476 0.2476 0.5072 1
Ir Ir6 4 0.2568 0.7432 0.7432 1
] | 3.644 | 0.0 | 0.595 | 0.0 |
MP | Cs3DyO3 | data_[Cs12Dy4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Dy 1.2200 1.7500 1.1310
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0486]
_cell_length_b [12.9750]
_cell_length_c [7.6676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3DyO3]
_chemical_formula_sum '[Cs12 Dy4 O12]'
_cell_volume [785.2740]
_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 0.2111 0.5000 1
Cs Cs1 4 0.0000 0.2614 0.0000 1
Cs Cs2 4 0.1419 0.5000 0.3503 1
Dy Dy3 4 0.1735 0.0000 0.1502 1
O O4 8 0.1966 0.3651 0.7344 1
O O5 4 0.1000 0.0000 0.8567 1
] | 2.408 | 0.009 | 0.4969 | 0.014 |
MP | LiSiB6 | data_[Li8Si8B48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.1111]
_cell_length_b [11.0030]
_cell_length_c [8.4305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [LiSiB6]
_chemical_formula_sum '[Li8 Si8 B48]'
_cell_volume [566.8742]
_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 0.0000 0.1756 0.1601 1
Si Si1 8 0.0000 0.1657 0.8796 1
B B2 16 0.1590 0.0394 0.3343 1
B B3 16 0.2343 0.0791 0.5314 1
B B4 8 0.0000 0.1004 0.6504 1
B B5 8 0.0000 0.1519 0.4439 1
] | 1.731 | 0.0 | 0.4237 | 0.0 |
MP | CaYAg2 | data_[Ca2Y2Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.9728]
_cell_length_b [12.6170]
_cell_length_c [17.8259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaYAg2]
_chemical_formula_sum '[Ca2 Y2 Ag4]'
_cell_volume [2692.7790]
_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 0.0000 0.0000 0.0000 1
Y Y1 2 0.0000 0.5000 0.5000 1
Ag Ag2 4 0.2496 0.5000 0.5000 1
] | 0.076 | 1.923 | 0.0522 | 0.644 |
MP | BaLi2Pb | data_[Ba2Li4Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.5767]
_cell_length_b [12.8808]
_cell_length_c [17.9163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaLi2Pb]
_chemical_formula_sum '[Ba2 Li4 Pb2]'
_cell_volume [2902.4150]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Li Li1 4 0.2133 0.5000 0.5000 1
Pb Pb2 2 0.0000 0.5000 0.5000 1
] | 0.27 | 1.544 | 0.1343 | 0.5764 |
MP | KErF4 | data_[K18Er18F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_1]
_cell_length_a [14.1567]
_cell_length_b [14.1567]
_cell_length_c [10.2821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [KErF4]
_chemical_formula_sum '[K18 Er18 F72]'
_cell_volume [1784.5881]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0428 0.7709 0.3149 1
K K1 3 0.0539 0.6051 0.9857 1
K K2 3 0.0657 0.2769 0.3452 1
K K3 3 0.0664 0.4466 0.6814 1
K K4 3 0.3848 0.1043 0.6779 1
K K5 3 0.3987 0.2762 0.9809 1
Er Er6 3 0.0518 0.9355 0.6526 1
Er Er7 3 0.2030 0.7773 0.6630 1
Er Er8 3 0.2164 0.6086 0.3252 1
Er Er9 3 0.2414 0.1195 0.3241 1
Er Er10 3 0.5392 0.0932 0.0037 1
Er Er11 3 0.5504 0.2713 0.3432 1
F F12 3 0.0223 0.7597 0.0603 1
F F13 3 0.0375 0.2543 0.6028 1
F F14 3 0.0567 0.5815 0.2405 1
F F15 3 0.0627 0.0589 0.3216 1
F F16 3 0.0639 0.6294 0.7306 1
F F17 3 0.0665 0.4751 0.4290 1
F F18 3 0.0715 0.7981 0.5670 1
F F19 3 0.0856 0.4429 0.9389 1
F F20 3 0.0890 0.2690 0.0898 1
F F21 3 0.1227 0.0712 0.8016 1
F F22 3 0.1863 0.0578 0.5317 1
F F23 3 0.1992 0.1243 0.1080 1
F F24 3 0.2017 0.7301 0.4473 1
F F25 3 0.2109 0.4759 0.2048 1
F F26 3 0.2580 0.7140 0.1433 1
F F27 3 0.2748 0.6687 0.6628 1
F F28 3 0.3902 0.1352 0.4245 1
F F29 3 0.3970 0.0922 0.9327 1
F F30 3 0.4014 0.2511 0.2349 1
F F31 3 0.4202 0.3019 0.7239 1
F F32 3 0.5369 0.1344 0.2203 1
F F33 3 0.5443 0.3974 0.4633 1
F F34 3 0.5908 0.2131 0.5303 1
F F35 3 0.6005 0.2718 0.0068 1
] | 6.675 | 0.0 | 0.7462 | 0.0 |
MP | ReO2F3 | data_[Re16O32F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.7804]
_cell_length_b [10.1972]
_cell_length_c [9.4471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2441]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReO2F3]
_chemical_formula_sum '[Re16 O32 F48]'
_cell_volume [1513.8341]
_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
[
Re Re0 4 0.0455 0.6640 0.7469 1
Re Re1 4 0.2482 0.1821 0.0443 1
Re Re2 4 0.2568 0.6772 0.0511 1
Re Re3 4 0.4574 0.1630 0.8017 1
O O4 4 0.0163 0.0909 0.6367 1
O O5 4 0.0274 0.2130 0.8875 1
O O6 4 0.1696 0.2333 0.1442 1
O O7 4 0.1939 0.0910 0.9152 1
O O8 4 0.3172 0.7390 0.1941 1
O O9 4 0.3299 0.5978 0.9602 1
O O10 4 0.4625 0.6213 0.5727 1
O O11 4 0.4900 0.6836 0.8471 1
F F12 4 0.0607 0.6724 0.3360 1
F F13 4 0.0844 0.5104 0.6649 1
F F14 4 0.1447 0.7397 0.6304 1
F F15 4 0.1573 0.6246 0.8883 1
F F16 4 0.2112 0.5312 0.1372 1
F F17 4 0.2477 0.6677 0.4444 1
F F18 4 0.2585 0.1653 0.4365 1
F F19 4 0.2922 0.0450 0.1603 1
F F20 4 0.3382 0.2078 0.6846 1
F F21 4 0.3679 0.1465 0.9592 1
F F22 4 0.4141 0.5056 0.2622 1
F F23 4 0.4477 0.1598 0.3498 1
] | 3.302 | 0.008 | 0.5711 | 0.0128 |
MP | Tb4Te3N2 | data_[Tb16Te12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [7.3549]
_cell_length_b [11.7348]
_cell_length_c [11.0808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Tb4Te3N2]
_chemical_formula_sum '[Tb16 Te12 N8]'
_cell_volume [956.3617]
_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 8 0.0248 0.5916 0.1772 1
Tb Tb1 8 0.1628 0.1531 0.1180 1
Te Te2 8 0.1307 0.6612 0.9176 1
Te Te3 4 0.2500 0.0000 0.8910 1
N N4 4 0.1576 0.7500 0.2500 1
N N5 4 0.2500 0.0000 0.2255 1
] | 1.476 | 0.0 | 0.3903 | 0.0 |
MP | TiCo3(BO4)2 | data_[Ti2Co6B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.1447]
_cell_length_b [9.5263]
_cell_length_c [9.3829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [TiCo3(BO4)2]
_chemical_formula_sum '[Ti2 Co6 B4 O16]'
_cell_volume [281.0852]
_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 0.1850 0.6089 1
Co Co1 2 0.0000 0.4352 0.1037 1
Co Co2 2 0.5000 0.0671 0.8958 1
Co Co3 2 0.5000 0.3205 0.3759 1
B B4 2 0.0000 0.1226 0.1669 1
B B5 2 0.5000 0.3796 0.8311 1
O O6 2 0.0000 0.0052 0.7446 1
O O7 2 0.0000 0.1162 0.0213 1
O O8 2 0.0000 0.2508 0.2374 1
O O9 2 0.0000 0.3570 0.5235 1
O O10 2 0.5000 0.1273 0.5066 1
O O11 2 0.5000 0.2475 0.7567 1
O O12 2 0.5000 0.3792 0.9754 1
O O13 2 0.5000 0.4983 0.2520 1
] | 1.487 | 0.237 | 0.3919 | 0.1765 |
MP | VAsO5 | data_[V4As4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [6.4241]
_cell_length_b [8.7363]
_cell_length_c [9.0817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VAsO5]
_chemical_formula_sum '[V4 As4 O20]'
_cell_volume [361.6101]
_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 0.1232 0.1751 0.1582 1
As As1 4 0.3765 0.7474 0.8408 1
O O2 4 0.1087 0.1425 0.6401 1
O O3 4 0.1276 0.6196 0.6386 1
O O4 4 0.2158 0.6342 0.3881 1
O O5 4 0.3520 0.1392 0.4439 1
O O6 4 0.4667 0.1359 0.2115 1
] | 2.471 | 0.004 | 0.5029 | 0.0073 |
MP | CeNiO3 | data_[Ce4Ni4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7197]
_cell_length_b [7.6710]
_cell_length_c [5.3193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeNiO3]
_chemical_formula_sum '[Ce4 Ni4 O12]'
_cell_volume [233.3890]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0766 0.7500 0.5241 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1879 0.0643 0.3179 1
O O3 4 0.0475 0.2500 0.8728 1
] | 1.012 | 0.095 | 0.317 | 0.0893 |
MP | CeHfO4 | data_[Ce16Hf16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.5555]
_cell_length_b [10.5555]
_cell_length_c [10.5555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CeHfO4]
_chemical_formula_sum '[Ce16 Hf16 O64]'
_cell_volume [1176.0905]
_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
[
Ce Ce0 12 0.1240 0.3751 0.3741 1
Ce Ce1 4 0.1252 0.1252 0.1252 1
Hf Hf2 12 0.1223 0.1245 0.6232 1
Hf Hf3 4 0.1307 0.8693 0.3693 1
O O4 12 0.0000 0.5010 0.7587 1
O O5 12 0.0014 0.9966 0.2641 1
O O6 12 0.0109 0.7462 0.2486 1
O O7 12 0.0124 0.2511 0.7501 1
O O8 4 0.0012 0.0012 0.0012 1
O O9 4 0.0051 0.5051 0.9949 1
O O10 4 0.2482 0.7519 0.2519 1
O O11 4 0.2499 0.7499 0.7501 1
] | 1.574 | 0.09 | 0.4036 | 0.0857 |
MP | H12OsSN4O7 | data_[H48Os4S4N16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3976]
_cell_length_b [6.1520]
_cell_length_c [12.0017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2931]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12OsSN4O7]
_chemical_formula_sum '[H48 Os4 S4 N16 O28]'
_cell_volume [976.2282]
_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 0.0167 0.1953 0.3449 1
H H1 4 0.0739 0.6345 0.7144 1
H H2 4 0.1006 0.6791 0.1246 1
H H3 4 0.1636 0.1605 0.9235 1
H H4 4 0.1731 0.6131 0.4323 1
H H5 4 0.1994 0.0479 0.0471 1
H H6 4 0.3572 0.7246 0.3637 1
H H7 4 0.3786 0.6410 0.9866 1
H H8 4 0.3894 0.6449 0.6543 1
H H9 4 0.3975 0.1232 0.1645 1
H H10 4 0.4611 0.6191 0.8986 1
H H11 4 0.4970 0.5321 0.7190 1
Os Os12 2 0.0000 0.0000 0.0000 1
Os Os13 2 0.5000 0.0000 0.0000 1
S S14 4 0.2861 0.0296 0.6622 1
N N15 4 0.0450 0.7147 0.6409 1
N N16 4 0.1527 0.0248 0.9711 1
N N17 4 0.4133 0.7256 0.9294 1
N N18 4 0.4375 0.5157 0.6525 1
O O19 4 0.0183 0.2266 0.0896 1
O O20 4 0.1514 0.0272 0.3783 1
O O21 4 0.2305 0.5817 0.0568 1
O O22 4 0.2548 0.2415 0.1691 1
O O23 4 0.2619 0.6028 0.2577 1
O O24 4 0.3979 0.0176 0.6581 1
O O25 4 0.4040 0.1786 0.9407 1
] | 0.808 | 0.297 | 0.2776 | 0.2073 |
MP | TmAgTe2 | data_[Tm1Ag1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3419]
_cell_length_b [4.3419]
_cell_length_c [6.9984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TmAgTe2]
_chemical_formula_sum '[Tm1 Ag1 Te2]'
_cell_volume [114.2592]
_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
[
Tm Tm0 1 0.0000 0.0000 0.0000 1
Ag Ag1 1 0.0000 0.0000 0.5000 1
Te Te2 2 0.3333 0.6667 0.2522 1
] | 0.666 | 0.014 | 0.2465 | 0.0199 |
MP | SiO2 | data_[Si44O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6595]
_cell_length_b [31.3050]
_cell_length_c [7.4618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si44 O88]'
_cell_volume [2255.4272]
_cell_formula_units_Z [44]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0074 0.2294 0.2855 1
Si Si1 8 0.1225 0.0493 0.3657 1
Si Si2 8 0.1602 0.6217 0.5219 1
Si Si3 8 0.1943 0.1531 0.8366 1
Si Si4 8 0.1955 0.3026 0.8168 1
Si Si5 4 0.0000 0.0822 0.0000 1
O O6 8 0.0650 0.2699 0.8110 1
O O7 8 0.0651 0.0525 0.1590 1
O O8 8 0.0711 0.1854 0.7736 1
O O9 8 0.1234 0.8888 0.9235 1
O O10 8 0.1669 0.2258 0.2237 1
O O11 8 0.1749 0.3391 0.6648 1
O O12 8 0.2056 0.3239 0.0135 1
O O13 8 0.2154 0.3613 0.3318 1
O O14 8 0.2478 0.5808 0.5953 1
O O15 4 0.0000 0.0623 0.5000 1
O O16 4 0.0000 0.2361 0.5000 1
O O17 4 0.0000 0.3926 0.5000 1
O O18 4 0.1716 0.0000 0.4022 1
] | 5.61 | 0.014 | 0.7021 | 0.0199 |
MP | KMoPO6 | data_[K16Mo16P16O96]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [11.3724]
_cell_length_b [12.6252]
_cell_length_c [15.6611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [KMoPO6]
_chemical_formula_sum '[K16 Mo16 P16 O96]'
_cell_volume [2248.5898]
_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
[
K K0 16 0.0299 0.2500 0.7500 1
Mo Mo1 16 0.0000 0.2208 0.0000 1
P P2 16 0.0000 0.0000 0.1349 1
O O3 32 0.0473 0.3081 0.9219 1
O O4 32 0.0602 0.0862 0.9181 1
O O5 32 0.0911 0.0552 0.1959 1
] | 2.543 | 0.0 | 0.5095 | 0.0 |
MP | KZn4(BO3)3 | data_[K2Zn8B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.0502]
_cell_length_b [5.0552]
_cell_length_c [12.7734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [KZn4(BO3)3]
_chemical_formula_sum '[K2 Zn8 B6 O18]'
_cell_volume [454.1287]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.1906 0.2500 1
Zn Zn1 4 0.2093 0.3380 0.5585 1
Zn Zn2 4 0.4888 0.1488 0.1233 1
B B3 4 0.1855 0.1471 0.9513 1
B B4 2 0.5000 0.3470 0.7500 1
O O5 4 0.0326 0.2376 0.8918 1
O O6 4 0.2601 0.1082 0.4333 1
O O7 4 0.2751 0.2935 0.0335 1
O O8 4 0.4089 0.2099 0.6674 1
O O9 2 0.5000 0.3776 0.2500 1
] | 2.82 | 0.011 | 0.5336 | 0.0164 |
MP | CO2 | data_[C16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [9.3294]
_cell_length_b [9.3294]
_cell_length_c [7.7600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [CO2]
_chemical_formula_sum '[C16 O32]'
_cell_volume [675.4163]
_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
[
C C0 16 0.1771 0.1883 0.1852 1
O O1 16 0.0798 0.3517 0.5086 1
O O2 16 0.1805 0.2023 0.0036 1
] | 5.014 | 0.297 | 0.6738 | 0.2073 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.