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 | LiCoBO3 | data_[Li4Co4B4O12]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.1185]
_cell_length_b [9.4450]
_cell_length_c [9.6053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCoBO3]
_chemical_formula_sum '[Li4 Co4 B4 O12]'
_cell_volume [268.1154]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1104 0.2009 0.3668 1
Co Co1 4 0.4475 0.5603 0.7060 1
B B2 4 0.1537 0.7100 0.3960 1
O O3 4 0.0677 0.6659 0.8141 1
O O4 4 0.0768 0.5822 0.3166 1
O O5 4 0.3067 0.7144 0.5468 1
] | 2.827 | 0.2 | 0.5342 | 0.156 |
MP | V2Pb4O9 | data_[V16Pb32O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [23.2646]
_cell_length_b [11.7791]
_cell_length_c [7.5726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [V2Pb4O9]
_chemical_formula_sum '[V16 Pb32 O72]'
_cell_volume [2075.1777]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.0953 0.5038 0.0049 1
V V1 4 0.1783 0.7500 0.6330 1
V V2 4 0.1838 0.2500 0.6137 1
Pb Pb3 8 0.0762 0.5094 0.4910 1
Pb Pb4 8 0.2451 0.0273 0.3485 1
Pb Pb5 4 0.0116 0.2500 0.7492 1
Pb Pb6 4 0.0145 0.7500 0.7361 1
Pb Pb7 4 0.1532 0.2500 0.0706 1
Pb Pb8 4 0.1638 0.7500 0.1632 1
O O9 8 0.0038 0.1255 0.5076 1
O O10 8 0.0624 0.5231 0.8021 1
O O11 8 0.0738 0.1219 0.1097 1
O O12 8 0.0831 0.6212 0.1445 1
O O13 8 0.1699 0.0116 0.9864 1
O O14 8 0.2127 0.6277 0.5540 1
O O15 8 0.2285 0.1307 0.6504 1
O O16 4 0.1073 0.7500 0.5624 1
O O17 4 0.1234 0.2500 0.7514 1
O O18 4 0.1629 0.2500 0.3969 1
O O19 4 0.1843 0.7500 0.8640 1
] | 2.913 | 0.0 | 0.5413 | 0.0 |
MP | CoSeO4 | data_[Co4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1184]
_cell_length_b [6.8725]
_cell_length_c [4.9882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CoSeO4]
_chemical_formula_sum '[Co4 Se4 O16]'
_cell_volume [312.5913]
_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
[
Co Co0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.1794 0.7500 0.5297 1
O O2 8 0.1241 0.5448 0.6772 1
O O3 4 0.1186 0.7500 0.2098 1
O O4 4 0.1338 0.2500 0.0614 1
] | 1.689 | 0.102 | 0.4185 | 0.0943 |
MP | NaIn(TeO3)2 | data_[Na8In8Te16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.4207]
_cell_length_b [13.8302]
_cell_length_c [10.8623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NaIn(TeO3)2]
_chemical_formula_sum '[Na8 In8 Te16 O48]'
_cell_volume [1265.0188]
_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
[
Na Na0 8 0.1216 0.6452 0.2655 1
In In1 8 0.2053 0.5130 0.0028 1
Te Te2 8 0.0307 0.5801 0.7191 1
Te Te3 8 0.1505 0.2449 0.0197 1
O O4 8 0.0009 0.0122 0.6266 1
O O5 8 0.1043 0.2339 0.6865 1
O O6 8 0.1075 0.0323 0.1347 1
O O7 8 0.1605 0.6682 0.0431 1
O O8 8 0.1830 0.0542 0.8310 1
O O9 8 0.2375 0.6390 0.4759 1
] | 2.987 | 0.008 | 0.5472 | 0.0128 |
MP | NaLi2Sb | data_[Na4Li8Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8477]
_cell_length_b [6.8477]
_cell_length_c [6.8477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaLi2Sb]
_chemical_formula_sum '[Na4 Li8 Sb4]'
_cell_volume [321.1014]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
Li Li1 8 0.2500 0.2500 0.2500 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
] | 0.68 | 0.0 | 0.2497 | 0.0 |
MP | Li3Mn2(PO4)3 | data_[Li12Mn8P12O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3680]
_cell_length_b [13.3806]
_cell_length_c [6.1925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Mn2(PO4)3]
_chemical_formula_sum '[Li12 Mn8 P12 O48]'
_cell_volume [863.4560]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0180 0.2500 1
Li Li1 4 0.0000 0.3016 0.2500 1
Li Li2 4 0.0000 0.5000 0.0000 1
Mn Mn3 8 0.2092 0.1547 0.1204 1
P P4 8 0.2335 0.0955 0.6311 1
P P5 4 0.0000 0.2915 0.7500 1
O O6 8 0.0461 0.2275 0.9796 1
O O7 8 0.1048 0.3623 0.7336 1
O O8 8 0.1246 0.4267 0.2927 1
O O9 8 0.1455 0.0013 0.5880 1
O O10 8 0.1770 0.1583 0.3978 1
O O11 8 0.2134 0.1648 0.8183 1
] | 1.204 | 0.022 | 0.3497 | 0.0285 |
MP | Na2SrLiVP2O9 | data_[Na8Sr4Li4V4P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
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 [Pna2_1]
_cell_length_a [10.7640]
_cell_length_b [10.6949]
_cell_length_c [6.9852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Na2SrLiVP2O9]
_chemical_formula_sum '[Na8 Sr4 Li4 V4 P8 O36]'
_cell_volume [804.1337]
_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 0.2327 0.6449 0.9860 1
Na Na1 4 0.2459 0.6549 0.5132 1
Sr Sr2 4 0.0646 0.9228 0.2507 1
Li Li3 4 0.0367 0.4955 0.4629 1
V V4 4 0.0260 0.2926 0.2403 1
P P5 4 0.0877 0.3570 0.7477 1
P P6 4 0.1906 0.9154 0.7531 1
O O7 4 0.0066 0.3214 0.9288 1
O O8 4 0.0104 0.3163 0.5675 1
O O9 4 0.0971 0.5041 0.7422 1
O O10 4 0.1098 0.1499 0.2508 1
O O11 4 0.1365 0.9827 0.9281 1
O O12 4 0.1422 0.9816 0.5732 1
O O13 4 0.1517 0.7746 0.7495 1
O O14 4 0.1636 0.4249 0.2631 1
O O15 4 0.2159 0.2935 0.7539 1
] | 1.785 | 0.079 | 0.4303 | 0.0775 |
MP | Ba5Mn(Co2O7)2 | data_[Ba10Mn2Co8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.0166]
_cell_length_b [5.7899]
_cell_length_c [12.0897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0526]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba5Mn(Co2O7)2]
_chemical_formula_sum '[Ba10 Mn2 Co8 O28]'
_cell_volume [701.1462]
_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 0.0818 0.7500 0.4223 1
Ba Ba1 2 0.0867 0.7500 0.7696 1
Ba Ba2 2 0.2514 0.2500 0.9988 1
Ba Ba3 2 0.4152 0.7500 0.5785 1
Ba Ba4 2 0.4201 0.7500 0.2287 1
Mn Mn5 2 0.2502 0.2500 0.2940 1
Co Co6 2 0.0850 0.7500 0.1383 1
Co Co7 2 0.2498 0.2500 0.5013 1
Co Co8 2 0.2510 0.2500 0.7025 1
Co Co9 2 0.4180 0.7500 0.8634 1
O O10 4 0.1691 0.0057 0.1956 1
O O11 4 0.1754 0.0253 0.5998 1
O O12 4 0.3236 0.0295 0.3954 1
O O13 4 0.3324 0.0042 0.8075 1
O O14 2 0.0826 0.2500 0.8082 1
O O15 2 0.0852 0.7500 0.9946 1
O O16 2 0.1035 0.2500 0.3952 1
O O17 2 0.4021 0.2500 0.5981 1
O O18 2 0.4117 0.2500 0.1959 1
O O19 2 0.4185 0.7500 0.0074 1
] | 0.519 | 0.023 | 0.2101 | 0.0295 |
MP | CuSeO3 | data_[Cu8Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8005]
_cell_length_b [8.5720]
_cell_length_c [10.7528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.4324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuSeO3]
_chemical_formula_sum '[Cu8 Se8 O24]'
_cell_volume [570.9335]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2081 0.0998 0.1165 1
Cu Cu1 4 0.4471 0.2035 0.9745 1
Se Se2 4 0.0932 0.6363 0.7884 1
Se Se3 4 0.3530 0.0381 0.6724 1
O O4 4 0.0393 0.5787 0.6076 1
O O5 4 0.1514 0.2185 0.7731 1
O O6 4 0.2463 0.6990 0.3380 1
O O7 4 0.3372 0.2216 0.5878 1
O O8 4 0.4616 0.0573 0.3390 1
O O9 4 0.4682 0.5718 0.6272 1
] | 0.022 | 0.011 | 0.0198 | 0.0164 |
MP | Na5LaO4 | data_[Na10La2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.6766]
_cell_length_b [8.1308]
_cell_length_c [5.6323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Na5LaO4]
_chemical_formula_sum '[Na10 La2 O8]'
_cell_volume [351.5514]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2405 0.1910 0.2524 1
Na Na1 2 0.0000 0.5000 0.2177 1
La La2 2 0.0000 0.0000 0.7781 1
O O3 4 0.0000 0.2408 0.9962 1
O O4 4 0.2436 0.0000 0.5565 1
] | 1.938 | 0.062 | 0.4482 | 0.0643 |
MP | LiVO3 | data_[Li8V8O24]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4391]
_cell_length_b [8.6305]
_cell_length_c [5.9437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4896]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiVO3]
_chemical_formula_sum '[Li8 V8 O24]'
_cell_volume [498.2711]
_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 4 0.0000 0.0821 0.7500 1
Li Li1 4 0.0000 0.2724 0.2500 1
V V2 8 0.2128 0.4065 0.7291 1
O O3 8 0.1134 0.1085 0.1657 1
O O4 8 0.1439 0.2314 0.7152 1
O O5 8 0.1472 0.4685 0.4139 1
] | 3.034 | 0.0 | 0.5509 | 0.0 |
MP | Na3VBPO7 | data_[Na6V2B2P2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3242]
_cell_length_b [6.6136]
_cell_length_c [8.9949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4895]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3VBPO7]
_chemical_formula_sum '[Na6 V2 B2 P2 O14]'
_cell_volume [316.6220]
_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 0.2528 0.0030 0.7482 1
Na Na1 2 0.2437 0.7500 0.0716 1
V V2 2 0.2191 0.2500 0.3359 1
B B3 2 0.2702 0.2500 0.0661 1
P P4 2 0.2826 0.7500 0.4214 1
O O5 4 0.2148 0.5628 0.3229 1
O O6 2 0.0351 0.2500 0.1340 1
O O7 2 0.1293 0.7500 0.5654 1
O O8 2 0.3059 0.2500 0.9186 1
O O9 2 0.4312 0.2500 0.5394 1
O O10 2 0.4687 0.2500 0.1747 1
] | 1.054 | 0.014 | 0.3245 | 0.0199 |
MP | BaNa2O2 | data_[Ba4Na8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8050]
_cell_length_b [13.2029]
_cell_length_c [7.8733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaNa2O2]
_chemical_formula_sum '[Ba4 Na8 O8]'
_cell_volume [395.5304]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1929 0.9335 1
Na Na1 4 0.0000 0.0564 0.3899 1
Na Na2 4 0.0000 0.4242 0.1432 1
O O3 4 0.0000 0.1884 0.5886 1
O O4 4 0.0000 0.4556 0.4299 1
] | 1.515 | 0.062 | 0.3957 | 0.0643 |
MP | SmFeGe2O7 | data_[Sm4Fe4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3148]
_cell_length_b [6.6671]
_cell_length_c [13.0704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmFeGe2O7]
_chemical_formula_sum '[Sm4 Fe4 Ge8 O28]'
_cell_volume [564.9933]
_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
[
Sm Sm0 4 0.2411 0.6489 0.4746 1
Fe Fe1 4 0.2092 0.5956 0.7302 1
Ge Ge2 4 0.2184 0.1594 0.4617 1
Ge Ge3 4 0.3001 0.0848 0.7231 1
O O4 4 0.0136 0.1606 0.9260 1
O O5 4 0.1510 0.1936 0.1861 1
O O6 4 0.2063 0.5464 0.8748 1
O O7 4 0.2187 0.6135 0.2815 1
O O8 4 0.2606 0.5010 0.0815 1
O O9 4 0.4114 0.1707 0.9830 1
O O10 4 0.4305 0.6219 0.6898 1
] | 1.125 | 0.019 | 0.3367 | 0.0254 |
MP | Ca(Bi2O3)2 | data_[Ca6Bi24O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.7068]
_cell_length_b [19.5327]
_cell_length_c [10.1009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca(Bi2O3)2]
_chemical_formula_sum '[Ca6 Bi24 O36]'
_cell_volume [1286.8118]
_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
[
Ca Ca0 4 0.1153 0.9036 0.9950 1
Ca Ca1 2 0.1002 0.5000 0.9729 1
Bi Bi2 4 0.1023 0.3120 0.9858 1
Bi Bi3 4 0.2909 0.3143 0.6646 1
Bi Bi4 4 0.3350 0.1100 0.6655 1
Bi Bi5 4 0.3681 0.3988 0.3294 1
Bi Bi6 4 0.3930 0.2016 0.3224 1
Bi Bi7 2 0.3284 0.5000 0.6857 1
Bi Bi8 2 0.3560 0.0000 0.3194 1
O O9 4 0.0386 0.4035 0.3554 1
O O10 4 0.0636 0.1929 0.3136 1
O O11 4 0.1606 0.2116 0.6882 1
O O12 4 0.2691 0.3962 0.1116 1
O O13 4 0.3300 0.1916 0.1103 1
O O14 4 0.3640 0.3287 0.8793 1
O O15 4 0.4030 0.1025 0.8876 1
O O16 2 0.0027 0.0000 0.3065 1
O O17 2 0.0092 0.5000 0.7017 1
O O18 2 0.3185 0.0000 0.1094 1
O O19 2 0.4224 0.5000 0.9022 1
] | 0.277 | 0.138 | 0.1368 | 0.1185 |
MP | MoO2 | data_[Mo16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.7090]
_cell_length_b [8.9282]
_cell_length_c [9.4319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [MoO2]
_chemical_formula_sum '[Mo16 O32]'
_cell_volume [733.3787]
_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
[
Mo Mo0 16 0.1250 0.1250 0.1250 1
O O1 32 0.1099 0.1043 0.8995 1
] | 1.427 | 0.23 | 0.3834 | 0.1727 |
MP | K4Na4Mo5W3O20 | data_[K16Na16Mo20W12O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.5681]
_cell_length_b [11.7361]
_cell_length_c [17.5143]
_cell_angle_alpha [109.4374]
_cell_angle_beta [109.1678]
_cell_angle_gamma [90.0984]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K4Na4Mo5W3O20]
_chemical_formula_sum '[K16 Na16 Mo20 W12 O80]'
_cell_volume [2101.4783]
_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 1 0.0586 0.8207 0.1175 1
K K1 1 0.1931 0.9529 0.8890 1
K K2 1 0.1947 0.4533 0.8912 1
K K3 1 0.2978 0.0407 0.6037 1
K K4 1 0.2997 0.5376 0.6036 1
K K5 1 0.3073 0.5443 0.1151 1
K K6 1 0.4442 0.1858 0.8916 1
K K7 1 0.4475 0.6898 0.8955 1
K K8 1 0.5473 0.3166 0.6042 1
K K9 1 0.5597 0.8227 0.1171 1
K K10 1 0.6933 0.9584 0.8905 1
K K11 1 0.6975 0.4545 0.8929 1
K K12 1 0.7995 0.5411 0.6048 1
K K13 1 0.8077 0.0464 0.1175 1
K K14 1 0.9429 0.1866 0.8912 1
K K15 1 0.9473 0.6859 0.8942 1
Na Na16 1 0.0476 0.8114 0.5955 1
Na Na17 1 0.0500 0.3130 0.5969 1
Na Na18 1 0.0538 0.3154 0.1039 1
Na Na19 1 0.1975 0.4633 0.3962 1
Na Na20 1 0.2027 0.9664 0.3988 1
Na Na21 1 0.3034 0.0385 0.1043 1
Na Na22 1 0.4481 0.1833 0.3978 1
Na Na23 1 0.4499 0.6841 0.3982 1
Na Na24 1 0.5458 0.8096 0.5943 1
Na Na25 1 0.5521 0.3138 0.1033 1
Na Na26 1 0.6995 0.9630 0.4001 1
Na Na27 1 0.7015 0.4669 0.3961 1
Na Na28 1 0.7978 0.0324 0.5949 1
Na Na29 1 0.8018 0.5380 0.1029 1
Na Na30 1 0.9485 0.6799 0.3969 1
Na Na31 1 0.9503 0.1861 0.3996 1
Mo Mo32 1 0.1420 0.1507 0.7449 1
Mo Mo33 1 0.2320 0.7462 0.4951 1
Mo Mo34 1 0.2348 0.2465 0.4937 1
Mo Mo35 1 0.2436 0.2507 0.0058 1
Mo Mo36 1 0.2463 0.7539 0.0052 1
Mo Mo37 1 0.4005 0.8437 0.7437 1
Mo Mo38 1 0.4847 0.9956 0.4942 1
Mo Mo39 1 0.4859 0.4996 0.4938 1
Mo Mo40 1 0.4952 0.5010 0.0049 1
Mo Mo41 1 0.4956 0.0047 0.0060 1
Mo Mo42 1 0.7353 0.7492 0.4955 1
Mo Mo43 1 0.7366 0.2461 0.4969 1
Mo Mo44 1 0.7446 0.2538 0.0039 1
Mo Mo45 1 0.7469 0.7519 0.0067 1
Mo Mo46 1 0.8998 0.8485 0.7414 1
Mo Mo47 1 0.9030 0.3355 0.7430 1
Mo Mo48 1 0.9848 0.4975 0.4956 1
Mo Mo49 1 0.9856 0.9999 0.4983 1
Mo Mo50 1 0.9938 0.0028 0.0039 1
Mo Mo51 1 0.9963 0.5008 0.0048 1
W W52 1 0.1501 0.6557 0.7462 1
W W53 1 0.1581 0.6554 0.2568 1
W W54 1 0.1653 0.1646 0.2539 1
W W55 1 0.4007 0.3420 0.7494 1
W W56 1 0.4127 0.8469 0.2578 1
W W57 1 0.4145 0.3432 0.2540 1
W W58 1 0.6531 0.6620 0.7489 1
W W59 1 0.6559 0.1455 0.7406 1
W W60 1 0.6629 0.1679 0.2610 1
W W61 1 0.6633 0.6514 0.2520 1
W W62 1 0.9118 0.3509 0.2523 1
W W63 1 0.9124 0.8453 0.2625 1
O O64 1 0.0462 0.0261 0.6362 1
O O65 1 0.0523 0.7948 0.7269 1
O O66 1 0.0537 0.5315 0.6342 1
O O67 1 0.0563 0.0536 0.1419 1
O O68 1 0.0611 0.2995 0.7321 1
O O69 1 0.0643 0.5409 0.1433 1
O O70 1 0.0776 0.3161 0.2503 1
O O71 1 0.0826 0.8151 0.2723 1
O O72 1 0.1008 0.8646 0.4788 1
O O73 1 0.1026 0.3643 0.4780 1
O O74 1 0.1150 0.3709 0.9946 1
O O75 1 0.1158 0.1300 0.5080 1
O O76 1 0.1164 0.6315 0.5114 1
O O77 1 0.1188 0.8753 0.9963 1
O O78 1 0.1256 0.1324 0.0166 1
O O79 1 0.1272 0.6311 0.0143 1
O O80 1 0.1491 0.6378 0.3612 1
O O81 1 0.1607 0.1421 0.3573 1
O O82 1 0.1660 0.1602 0.8612 1
O O83 1 0.1720 0.6626 0.8619 1
O O84 1 0.2889 0.8440 0.6352 1
O O85 1 0.2974 0.3388 0.1432 1
O O86 1 0.2987 0.3345 0.6330 1
O O87 1 0.3015 0.1969 0.7447 1
O O88 1 0.3131 0.6967 0.7482 1
O O89 1 0.3175 0.8505 0.1442 1
O O90 1 0.3277 0.7025 0.2680 1
O O91 1 0.3340 0.1867 0.2529 1
O O92 1 0.3520 0.3620 0.4746 1
O O93 1 0.3530 0.8623 0.4786 1
O O94 1 0.3661 0.8749 0.9960 1
O O95 1 0.3672 0.3695 0.9957 1
O O96 1 0.3676 0.6312 0.5053 1
O O97 1 0.3683 0.1290 0.5066 1
O O98 1 0.3759 0.1338 0.0175 1
O O99 1 0.3772 0.6332 0.0150 1
O O100 1 0.4050 0.9722 0.3604 1
O O101 1 0.4127 0.4692 0.3577 1
O O102 1 0.4256 0.4542 0.8647 1
O O103 1 0.4257 0.9500 0.8617 1
O O104 1 0.5521 0.5483 0.6340 1
O O105 1 0.5539 0.0255 0.6332 1
O O106 1 0.5547 0.8008 0.7287 1
O O107 1 0.5579 0.0590 0.1455 1
O O108 1 0.5595 0.2938 0.7489 1
O O109 1 0.5605 0.5357 0.1426 1
O O110 1 0.5818 0.3199 0.2500 1
O O111 1 0.5823 0.8097 0.2698 1
O O112 1 0.6024 0.3648 0.4748 1
O O113 1 0.6029 0.8654 0.4793 1
O O114 1 0.6172 0.3744 0.9969 1
O O115 1 0.6177 0.8743 0.9957 1
O O116 1 0.6181 0.6342 0.5109 1
O O117 1 0.6202 0.1253 0.5084 1
O O118 1 0.6256 0.1366 0.0171 1
O O119 1 0.6288 0.6299 0.0162 1
O O120 1 0.6611 0.6435 0.3611 1
O O121 1 0.6617 0.1364 0.3611 1
O O122 1 0.6748 0.1706 0.8615 1
O O123 1 0.6751 0.6613 0.8623 1
O O124 1 0.7937 0.8594 0.6350 1
O O125 1 0.7946 0.3436 0.6352 1
O O126 1 0.8097 0.3549 0.1420 1
O O127 1 0.8128 0.8362 0.1452 1
O O128 1 0.8139 0.1743 0.7298 1
O O129 1 0.8152 0.7026 0.7494 1
O O130 1 0.8288 0.6808 0.2491 1
O O131 1 0.8335 0.2103 0.2711 1
O O132 1 0.8529 0.8675 0.4800 1
O O133 1 0.8553 0.3613 0.4810 1
O O134 1 0.8660 0.8710 0.9946 1
O O135 1 0.8685 0.3743 0.9975 1
O O136 1 0.8705 0.6351 0.5098 1
O O137 1 0.8726 0.1336 0.5176 1
O O138 1 0.8763 0.1360 0.0143 1
O O139 1 0.8771 0.6304 0.0169 1
O O140 1 0.9070 0.9740 0.3619 1
O O141 1 0.9072 0.4672 0.3611 1
O O142 1 0.9237 0.4437 0.8579 1
O O143 1 0.9241 0.9493 0.8608 1
] | 0.541 | 0.26 | 0.2159 | 0.1886 |
MP | Mg30AlSiO32 | data_[Mg30Al1Si1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [P4/mmm]
_cell_length_a [8.4906]
_cell_length_b [8.4906]
_cell_length_c [8.6791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30AlSiO32]
_chemical_formula_sum '[Mg30 Al1 Si1 O32]'
_cell_volume [625.6872]
_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
[
Mg Mg0 8 0.0000 0.2480 0.2503 1
Mg Mg1 8 0.2495 0.5000 0.2503 1
Mg Mg2 4 0.2502 0.2502 0.0000 1
Mg Mg3 4 0.2510 0.2510 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Al Al8 1 0.0000 0.0000 0.0000 1
Si Si9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2495 0.2495 0.2504 1
O O11 4 0.0000 0.2444 0.0000 1
O O12 4 0.0000 0.2619 0.5000 1
O O13 4 0.0000 0.5000 0.2462 1
O O14 4 0.2493 0.5000 0.0000 1
O O15 4 0.2515 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2035 1
O O17 2 0.5000 0.5000 0.2487 1
] | 0.334 | 0.097 | 0.156 | 0.0907 |
MP | NaLi3Fe4(SiO3)8 | data_[Na2Li6Fe8Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [6.5941]
_cell_length_b [10.7227]
_cell_length_c [13.1864]
_cell_angle_alpha [75.4258]
_cell_angle_beta [84.0147]
_cell_angle_gamma [75.4315]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaLi3Fe4(SiO3)8]
_chemical_formula_sum '[Na2 Li6 Fe8 Si16 O48]'
_cell_volume [872.5086]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2915 0.8754 0.8547 1
Li Li1 2 0.2512 0.3768 0.3714 1
Li Li2 2 0.2522 0.3742 0.8752 1
Li Li3 2 0.2545 0.8739 0.3734 1
Fe Fe4 2 0.1010 0.1253 0.9487 1
Fe Fe5 2 0.1020 0.6242 0.4500 1
Fe Fe6 2 0.1021 0.1258 0.4478 1
Fe Fe7 2 0.1031 0.6248 0.9494 1
Si Si8 2 0.2033 0.6202 0.1937 1
Si Si9 2 0.2043 0.1226 0.6896 1
Si Si10 2 0.2067 0.1206 0.1918 1
Si Si11 2 0.2070 0.6177 0.6928 1
Si Si12 2 0.3807 0.3733 0.1026 1
Si Si13 2 0.3838 0.8690 0.6021 1
Si Si14 2 0.3844 0.8693 0.1052 1
Si Si15 2 0.3867 0.3695 0.6012 1
O O16 2 0.0294 0.6749 0.6018 1
O O17 2 0.0296 0.1770 0.5976 1
O O18 2 0.0308 0.6754 0.1004 1
O O19 2 0.0357 0.1783 0.0985 1
O O20 2 0.1051 0.0974 0.8079 1
O O21 2 0.1075 0.5878 0.3130 1
O O22 2 0.1096 0.0878 0.3108 1
O O23 2 0.1153 0.5842 0.8125 1
O O24 2 0.1965 0.4259 0.0158 1
O O25 2 0.1979 0.9283 0.0193 1
O O26 2 0.2013 0.9258 0.5138 1
O O27 2 0.2018 0.4256 0.5139 1
O O28 2 0.3489 0.4760 0.1795 1
O O29 2 0.3496 0.7275 0.6778 1
O O30 2 0.3503 0.9780 0.6745 1
O O31 2 0.3510 0.7267 0.1791 1
O O32 2 0.3530 0.2286 0.1771 1
O O33 2 0.3559 0.4762 0.6748 1
O O34 2 0.3576 0.2255 0.6734 1
O O35 2 0.3592 0.9779 0.1774 1
O O36 2 0.3748 0.6624 0.4464 1
O O37 2 0.3762 0.1641 0.4432 1
O O38 2 0.3771 0.1641 0.9426 1
O O39 2 0.3832 0.6524 0.9481 1
] | 2.697 | 0.011 | 0.5232 | 0.0164 |
MP | Li2Fe2(SO4)3 | data_[Li8Fe8S12O48]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.4780]
_cell_length_b [8.7162]
_cell_length_c [8.8973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2Fe2(SO4)3]
_chemical_formula_sum '[Li8 Fe8 S12 O48]'
_cell_volume [967.6843]
_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 0.1821 0.2180 0.2761 1
Fe Fe1 8 0.1111 0.2523 0.9593 1
S S2 8 0.1465 0.1012 0.6045 1
S S3 4 0.0000 0.4566 0.2500 1
O O4 8 0.0340 0.1361 0.5761 1
O O5 8 0.0569 0.4507 0.8626 1
O O6 8 0.0806 0.3556 0.1745 1
O O7 8 0.1617 0.0697 0.1095 1
O O8 8 0.1827 0.1661 0.7519 1
O O9 8 0.2157 0.1659 0.4824 1
] | 4.149 | 0.008 | 0.6268 | 0.0128 |
MP | CsLa(WO4)2 | data_[Cs4La4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0833]
_cell_length_b [11.0990]
_cell_length_c [7.6999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.8459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsLa(WO4)2]
_chemical_formula_sum '[Cs4 La4 W8 O32]'
_cell_volume [727.2287]
_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 0.1983 0.7500 1
La La1 4 0.0000 0.2246 0.2500 1
W W2 8 0.1897 0.4956 0.2222 1
O O3 8 0.0221 0.3956 0.4712 1
O O4 8 0.1378 0.0774 0.1982 1
O O5 8 0.1839 0.4363 0.9356 1
O O6 8 0.2282 0.1535 0.6355 1
] | 3.649 | 0.0 | 0.5953 | 0.0 |
MP | BaNaNdSi2O7 | data_[Ba8Na8Nd8Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.4290]
_cell_length_b [14.3683]
_cell_length_c [10.6491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BaNaNdSi2O7]
_chemical_formula_sum '[Ba8 Na8 Nd8 Si16 O56]'
_cell_volume [1442.7305]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0833 0.6047 0.8210 1
Na Na1 8 0.0617 0.1948 0.4130 1
Nd Nd2 8 0.1006 0.6041 0.4181 1
Si Si3 8 0.2206 0.5169 0.1061 1
Si Si4 8 0.2471 0.2229 0.1478 1
O O5 8 0.0800 0.2296 0.1082 1
O O6 8 0.1052 0.0087 0.0998 1
O O7 8 0.1470 0.6944 0.5998 1
O O8 8 0.1581 0.0445 0.4892 1
O O9 8 0.1597 0.0099 0.7452 1
O O10 8 0.1773 0.6285 0.0774 1
O O11 8 0.2347 0.7125 0.3003 1
] | 4.662 | 0.0 | 0.6557 | 0.0 |
MP | Li2Ni3SnO8 | data_[Li4Ni6Sn2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3429]
_cell_length_b [5.7479]
_cell_length_c [5.9336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Ni3SnO8]
_chemical_formula_sum '[Li4 Ni6 Sn2 O16]'
_cell_volume [297.0463]
_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 0.1269 0.0000 0.3553 1
Ni Ni1 4 0.2500 0.2500 0.0000 1
Ni Ni2 2 0.0000 0.5000 0.0000 1
Sn Sn3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0053 0.2707 0.7739 1
O O5 4 0.2207 0.5000 0.1914 1
O O6 4 0.2408 0.5000 0.7791 1
] | 0.542 | 0.024 | 0.2161 | 0.0305 |
MP | Li3NbS4 | data_[Li96Nb32S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [25.5272]
_cell_length_b [26.6045]
_cell_length_c [7.5761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Li3NbS4]
_chemical_formula_sum '[Li96 Nb32 S128]'
_cell_volume [5145.1966]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.0008 0.2542 0.5187 1
Li Li1 16 0.0251 0.3765 0.7302 1
Li Li2 16 0.0945 0.1392 0.3980 1
Li Li3 16 0.1124 0.3426 0.1772 1
Li Li4 16 0.1215 0.4712 0.2239 1
Li Li5 8 0.0000 0.0000 0.4793 1
Li Li6 8 0.0000 0.0000 0.9932 1
Nb Nb7 16 0.0098 0.1152 0.8015 1
Nb Nb8 16 0.1222 0.0061 0.2975 1
S S9 16 0.0023 0.1584 0.5429 1
S S10 16 0.0493 0.0548 0.2519 1
S S11 16 0.0507 0.1637 0.0072 1
S S12 16 0.0568 0.0433 0.7492 1
S S13 16 0.0706 0.4055 0.4186 1
S S14 16 0.0720 0.2881 0.7537 1
S S15 16 0.0806 0.2514 0.2916 1
S S16 16 0.0953 0.4290 0.9017 1
] | 2.063 | 0.062 | 0.462 | 0.0643 |
MP | Li2ScPCO7 | data_[Li4Sc2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0228]
_cell_length_b [6.5775]
_cell_length_c [8.6039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2ScPCO7]
_chemical_formula_sum '[Li4 Sc2 P2 C2 O14]'
_cell_volume [284.2086]
_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 0.2248 0.5023 0.7811 1
Sc Sc1 2 0.2250 0.7500 0.3503 1
P P2 2 0.2864 0.2500 0.4201 1
C C3 2 0.2631 0.7500 0.0522 1
O O4 4 0.1819 0.0603 0.3344 1
O O5 2 0.0299 0.7500 0.1179 1
O O6 2 0.1910 0.2500 0.5931 1
O O7 2 0.2936 0.7500 0.9056 1
O O8 2 0.4031 0.7500 0.5728 1
O O9 2 0.4682 0.7500 0.1510 1
] | 4.466 | 0.047 | 0.645 | 0.0518 |
MP | LiAgO | data_[Li8Ag8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [9.3425]
_cell_length_b [9.3425]
_cell_length_c [3.8495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LiAgO]
_chemical_formula_sum '[Li8 Ag8 O8]'
_cell_volume [335.9990]
_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 0.3628 0.5000 1
Ag Ag1 8 0.1613 0.1613 0.0000 1
O O2 8 0.0000 0.3215 0.0000 1
] | 1.223 | 0.0 | 0.3527 | 0.0 |
MP | CS2(NCl)3 | data_[C4S8N12Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7157]
_cell_length_b [9.6585]
_cell_length_c [11.9830]
_cell_angle_alpha [85.2242]
_cell_angle_beta [77.8745]
_cell_angle_gamma [76.0011]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CS2(NCl)3]
_chemical_formula_sum '[C4 S8 N12 Cl12]'
_cell_volume [846.6485]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.2544 0.6701 0.3741 1
C C1 2 0.2598 0.0995 0.8317 1
S S2 2 0.0346 0.3341 0.8930 1
S S3 2 0.1955 0.4213 0.3636 1
S S4 2 0.3012 0.1940 0.0163 1
S S5 2 0.4781 0.5186 0.2170 1
N N6 2 0.1216 0.2026 0.8086 1
N N7 2 0.1565 0.5761 0.4191 1
N N8 2 0.1657 0.3399 0.9803 1
N N9 2 0.3374 0.4151 0.2423 1
N N10 2 0.3462 0.0768 0.9187 1
N N11 2 0.3969 0.6627 0.2886 1
Cl Cl12 2 0.1440 0.1012 0.1592 1
Cl Cl13 2 0.1770 0.8357 0.4346 1
Cl Cl14 2 0.2068 0.7307 0.0073 1
Cl Cl15 2 0.2921 0.5826 0.7041 1
Cl Cl16 2 0.3390 0.2808 0.4800 1
Cl Cl17 2 0.3491 0.9765 0.7262 1
] | 2.712 | 0.246 | 0.5245 | 0.1813 |
MP | Bi5(S2Cl)3 | data_[Bi20S24Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [12.2195]
_cell_length_b [12.2348]
_cell_length_c [12.3153]
_cell_angle_alpha [109.6565]
_cell_angle_beta [109.3251]
_cell_angle_gamma [108.7712]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi5(S2Cl)3]
_chemical_formula_sum '[Bi20 S24 Cl12]'
_cell_volume [1428.7196]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 1 0.0238 0.8959 0.3123 1
Bi Bi1 1 0.0245 0.3323 0.4424 1
Bi Bi2 1 0.1056 0.7013 0.9690 1
Bi Bi3 1 0.2226 0.6298 0.3682 1
Bi Bi4 1 0.2909 0.3020 0.2701 1
Bi Bi5 1 0.3012 0.4638 0.0397 1
Bi Bi6 1 0.3126 0.0139 0.8966 1
Bi Bi7 1 0.3435 0.2424 0.6331 1
Bi Bi8 1 0.3711 0.6125 0.7656 1
Bi Bi9 1 0.4074 0.9706 0.3105 1
Bi Bi10 1 0.5165 0.9508 0.6852 1
Bi Bi11 1 0.6291 0.3531 0.2195 1
Bi Bi12 1 0.6656 0.7728 0.3547 1
Bi Bi13 1 0.6897 0.5856 0.0096 1
Bi Bi14 1 0.6922 0.9521 0.1039 1
Bi Bi15 1 0.6970 0.7096 0.7001 1
Bi Bi16 1 0.7971 0.3944 0.6367 1
Bi Bi17 1 0.8480 0.2943 0.0273 1
Bi Bi18 1 0.9570 0.0990 0.6556 1
Bi Bi19 1 0.9921 0.6816 0.5700 1
S S20 1 0.0420 0.5236 0.6605 1
S S21 1 0.0776 0.8403 0.8350 1
S S22 1 0.1500 0.3985 0.1527 1
S S23 1 0.1597 0.1543 0.3947 1
S S24 1 0.1666 0.9230 0.1636 1
S S25 1 0.2124 0.3515 0.7133 1
S S26 1 0.2664 0.4764 0.4831 1
S S27 1 0.2880 0.7926 0.6611 1
S S28 1 0.3311 0.7058 0.2036 1
S S29 1 0.3325 0.9463 0.4769 1
S S30 1 0.4026 0.1554 0.1565 1
S S31 1 0.4771 0.4855 0.2605 1
S S32 1 0.5115 0.7409 0.5223 1
S S33 1 0.5262 0.6760 0.0417 1
S S34 1 0.5287 0.5133 0.7332 1
S S35 1 0.6013 0.8391 0.8470 1
S S36 1 0.6290 0.1465 0.0209 1
S S37 1 0.7380 0.5266 0.5114 1
S S38 1 0.7844 0.6452 0.2719 1
S S39 1 0.8453 0.6036 0.8418 1
S S40 1 0.8458 0.8472 0.5982 1
S S41 1 0.8473 0.8380 0.0773 1
S S42 1 0.8636 0.9891 0.3862 1
S S43 1 0.9604 0.4716 0.3297 1
Cl Cl44 1 0.0017 0.3811 0.8475 1
Cl Cl45 1 0.1511 0.0198 0.6273 1
Cl Cl46 1 0.1631 0.1727 0.9179 1
Cl Cl47 1 0.3896 0.8645 0.9983 1
Cl Cl48 1 0.4757 0.3407 0.9631 1
Cl Cl49 1 0.4946 0.2632 0.4775 1
Cl Cl50 1 0.6734 0.2887 0.8172 1
Cl Cl51 1 0.6927 0.0577 0.5415 1
Cl Cl52 1 0.7299 0.2191 0.3530 1
Cl Cl53 1 0.8319 0.0849 0.8469 1
Cl Cl54 1 0.9300 0.1536 0.1623 1
Cl Cl55 1 0.9912 0.6060 0.1344 1
] | 1.449 | 0.064 | 0.3865 | 0.0659 |
MP | Sr4Ga2O7 | data_[Sr64Ga32O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [13.1809]
_cell_length_b [15.9295]
_cell_length_c [16.0003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Sr4Ga2O7]
_chemical_formula_sum '[Sr64 Ga32 O112]'
_cell_volume [3359.2576]
_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
[
Sr Sr0 2 0.0844 0.3488 0.3247 1
Sr Sr1 2 0.0882 0.1203 0.5635 1
Sr Sr2 2 0.0893 0.3668 0.5695 1
Sr Sr3 2 0.0976 0.4321 0.8075 1
Sr Sr4 2 0.1024 0.1229 0.3321 1
Sr Sr5 2 0.1145 0.1037 0.7856 1
Sr Sr6 2 0.1320 0.3710 0.0968 1
Sr Sr7 2 0.1417 0.1091 0.0811 1
Sr Sr8 2 0.2586 0.2522 0.9429 1
Sr Sr9 2 0.2867 0.2528 0.4620 1
Sr Sr10 2 0.4185 0.3835 0.0588 1
Sr Sr11 2 0.4295 0.1253 0.8358 1
Sr Sr12 2 0.4306 0.1289 0.3294 1
Sr Sr13 2 0.4321 0.3844 0.8199 1
Sr Sr14 2 0.4432 0.3704 0.3329 1
Sr Sr15 2 0.4467 0.1269 0.0837 1
Sr Sr16 2 0.4533 0.1304 0.5733 1
Sr Sr17 2 0.4610 0.3744 0.5754 1
Sr Sr18 2 0.5926 0.4790 0.2026 1
Sr Sr19 2 0.5997 0.0119 0.7182 1
Sr Sr20 2 0.7493 0.1153 0.0827 1
Sr Sr21 2 0.7499 0.1725 0.8584 1
Sr Sr22 2 0.7554 0.4021 0.8218 1
Sr Sr23 2 0.7582 0.3575 0.0541 1
Sr Sr24 2 0.7709 0.3790 0.5859 1
Sr Sr25 2 0.7732 0.1191 0.5600 1
Sr Sr26 2 0.7779 0.3367 0.3335 1
Sr Sr27 2 0.8083 0.1112 0.3272 1
Sr Sr28 2 0.9378 0.4974 0.9546 1
Sr Sr29 2 0.9427 0.2340 0.1530 1
Sr Sr30 2 0.9438 0.0377 0.9435 1
Sr Sr31 2 0.9472 0.2569 0.7266 1
Ga Ga32 2 0.2502 0.4876 0.4630 1
Ga Ga33 2 0.2539 0.2651 0.6983 1
Ga Ga34 2 0.2611 0.0001 0.4414 1
Ga Ga35 2 0.2616 0.2348 0.2047 1
Ga Ga36 2 0.2748 0.4933 0.6923 1
Ga Ga37 2 0.2917 0.0067 0.2076 1
Ga Ga38 2 0.5755 0.2541 0.9676 1
Ga Ga39 2 0.6114 0.2517 0.4667 1
Ga Ga40 2 0.6174 0.0179 0.9514 1
Ga Ga41 2 0.6208 0.2458 0.1941 1
Ga Ga42 2 0.6210 0.4854 0.4557 1
Ga Ga43 2 0.6278 0.2563 0.6987 1
Ga Ga44 2 0.9121 0.4796 0.1939 1
Ga Ga45 2 0.9198 0.0041 0.6891 1
Ga Ga46 2 0.9526 0.2366 0.4405 1
Ga Ga47 2 0.9633 0.2554 0.9408 1
O O48 2 0.0828 0.2466 0.0053 1
O O49 2 0.1003 0.2422 0.4506 1
O O50 2 0.1145 0.4620 0.4364 1
O O51 2 0.1186 0.2302 0.2083 1
O O52 2 0.1192 0.2439 0.6631 1
O O53 2 0.1206 0.0026 0.9574 1
O O54 2 0.1704 0.0248 0.6609 1
O O55 2 0.1704 0.4445 0.2368 1
O O56 2 0.2367 0.4998 0.0801 1
O O57 2 0.2555 0.3821 0.7310 1
O O58 2 0.2643 0.0026 0.3227 1
O O59 2 0.2705 0.2053 0.7971 1
O O60 2 0.2840 0.4057 0.9283 1
O O61 2 0.2956 0.2825 0.1035 1
O O62 2 0.3050 0.1224 0.1846 1
O O63 2 0.3113 0.2589 0.3089 1
O O64 2 0.3127 0.1019 0.9779 1
O O65 2 0.3142 0.1022 0.4704 1
O O66 2 0.3420 0.4020 0.4546 1
O O67 2 0.3462 0.2554 0.6127 1
O O68 2 0.4071 0.4764 0.2093 1
O O69 2 0.4172 0.0351 0.6886 1
O O70 2 0.4454 0.2729 0.9313 1
O O71 2 0.4773 0.2342 0.4404 1
O O72 2 0.5340 0.0076 0.3642 1
O O73 2 0.5557 0.4847 0.0523 1
O O74 2 0.5595 0.1426 0.2084 1
O O75 2 0.5648 0.4892 0.8539 1
O O76 2 0.5651 0.3603 0.7066 1
O O77 2 0.5771 0.2843 0.0835 1
O O78 2 0.5920 0.1639 0.7612 1
O O79 2 0.5978 0.1372 0.9720 1
O O80 2 0.6007 0.0219 0.5592 1
O O81 2 0.6021 0.3358 0.2631 1
O O82 2 0.6243 0.2222 0.5837 1
O O83 2 0.6305 0.3677 0.4732 1
O O84 2 0.6806 0.3045 0.9151 1
O O85 2 0.7230 0.2058 0.4202 1
O O86 2 0.7587 0.0196 0.9333 1
O O87 2 0.7600 0.4883 0.9611 1
O O88 2 0.7630 0.2335 0.1897 1
O O89 2 0.7676 0.2785 0.7191 1
O O90 2 0.7708 0.4972 0.1850 1
O O91 2 0.7778 0.0107 0.1967 1
O O92 2 0.8527 0.2254 0.0088 1
O O93 2 0.9119 0.3352 0.4941 1
O O94 2 0.9266 0.1248 0.4672 1
O O95 2 0.9326 0.2404 0.3232 1
O O96 2 0.9363 0.4503 0.3066 1
O O97 2 0.9434 0.1157 0.6608 1
O O98 2 0.9443 0.3985 0.1115 1
O O99 2 0.9466 0.3578 0.8810 1
O O100 2 0.9517 0.0755 0.1042 1
O O101 2 0.9591 0.1720 0.8558 1
O O102 2 0.9711 0.4136 0.6739 1
O O103 2 0.9748 0.0241 0.2945 1
] | 2.968 | 0.007 | 0.5457 | 0.0115 |
MP | Ga4Te3N2 | data_[Ga16Te12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3735]
_cell_length_b [11.3404]
_cell_length_c [11.9952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ga4Te3N2]
_chemical_formula_sum '[Ga16 Te12 N8]'
_cell_volume [866.9868]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.2140 0.5000 0.4906 1
Ga Ga1 4 0.0563 0.7500 0.6163 1
Ga Ga2 4 0.0675 0.2500 0.6174 1
Te Te3 8 0.0136 0.5220 0.1642 1
Te Te4 4 0.0165 0.2500 0.1579 1
N N5 8 0.0019 0.6230 0.5147 1
] | 1.297 | 0.258 | 0.3643 | 0.1876 |
MP | Cs3Bi2Cl9 | data_[Cs3Bi2Cl9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [7.9881]
_cell_length_b [7.9881]
_cell_length_c [9.7267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Cs3Bi2Cl9]
_chemical_formula_sum '[Cs3 Bi2 Cl9]'
_cell_volume [537.5114]
_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
[
Cs Cs0 2 0.3333 0.6667 0.3276 1
Cs Cs1 1 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.3333 0.6667 0.8246 1
Cl Cl3 6 0.1503 0.7960 0.6769 1
Cl Cl4 3 0.0000 0.4680 0.0000 1
] | 3.23 | 0.0 | 0.5658 | 0.0 |
MP | Li5FeS4 | data_[Li40Fe8S32]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.1499]
_cell_length_b [11.4571]
_cell_length_c [11.4262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li5FeS4]
_chemical_formula_sum '[Li40 Fe8 S32]'
_cell_volume [1459.6370]
_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 0.1042 0.1415 0.8787 1
Li Li1 8 0.1108 0.6500 0.1235 1
Li Li2 8 0.1278 0.6184 0.8539 1
Li Li3 8 0.1428 0.1138 0.6168 1
Li Li4 8 0.1511 0.6160 0.3847 1
Fe Fe5 8 0.1180 0.1252 0.1394 1
S S6 8 0.0004 0.7475 0.4699 1
S S7 8 0.0078 0.5086 0.2542 1
S S8 8 0.2374 0.2444 0.2496 1
S S9 8 0.2429 0.0309 0.0099 1
] | 0.701 | 0.067 | 0.2545 | 0.0682 |
MP | CsLiH4S2(NO3)2 | data_[Cs2Li2H8S4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
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 [P-1]
_cell_length_a [5.5957]
_cell_length_b [8.0526]
_cell_length_c [9.9876]
_cell_angle_alpha [74.5721]
_cell_angle_beta [76.4832]
_cell_angle_gamma [86.6602]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsLiH4S2(NO3)2]
_chemical_formula_sum '[Cs2 Li2 H8 S4 N4 O12]'
_cell_volume [421.8090]
_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 0.1971 0.7580 0.0850 1
Li Li1 2 0.3545 0.6127 0.7088 1
H H2 2 0.0183 0.9530 0.6404 1
H H3 2 0.0985 0.2704 0.4955 1
H H4 2 0.2006 0.4646 0.4876 1
H H5 2 0.2862 0.0312 0.3545 1
S S6 2 0.1983 0.2516 0.1852 1
S S7 2 0.3922 0.2562 0.6163 1
N N8 2 0.1401 0.1141 0.3467 1
N N9 2 0.1493 0.3448 0.5544 1
O O10 2 0.0226 0.6401 0.8167 1
O O11 2 0.2432 0.1573 0.0745 1
O O12 2 0.3165 0.0808 0.7000 1
O O13 2 0.3952 0.7425 0.5045 1
O O14 2 0.4167 0.3481 0.1806 1
O O15 2 0.4378 0.3681 0.7033 1
] | 5.5 | 0.065 | 0.6971 | 0.0667 |
MP | TaAsO4 | data_[Ta2As2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.1272]
_cell_length_b [5.5781]
_cell_length_c [5.7133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [TaAsO4]
_chemical_formula_sum '[Ta2 As2 O8]'
_cell_volume [160.4530]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.4964 0.3411 0.4871 1
As As1 2 0.9492 0.1786 0.0751 1
O O2 2 0.2112 0.1322 0.3438 1
O O3 2 0.3386 0.4007 0.7632 1
O O4 2 0.7305 0.3839 0.2082 1
O O5 2 0.7461 0.0883 0.6077 1
] | 2.697 | 0.064 | 0.5232 | 0.0659 |
MP | Ag2Pb8Cl4O7 | data_[Ag8Pb32Cl16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2625]
_cell_length_b [18.4138]
_cell_length_c [15.1285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag2Pb8Cl4O7]
_chemical_formula_sum '[Ag8 Pb32 Cl16 O28]'
_cell_volume [1932.7862]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0188 0.5487 0.8992 1
Ag Ag1 4 0.4832 0.0329 0.6132 1
Pb Pb2 4 0.1141 0.7466 0.9983 1
Pb Pb3 4 0.1163 0.7289 0.7456 1
Pb Pb4 4 0.1192 0.0857 0.9904 1
Pb Pb5 4 0.1400 0.1059 0.2589 1
Pb Pb6 4 0.3393 0.5897 0.4635 1
Pb Pb7 4 0.3647 0.6066 0.2387 1
Pb Pb8 4 0.3737 0.2447 0.5016 1
Pb Pb9 4 0.4025 0.2046 0.7740 1
Cl Cl10 4 0.1209 0.0875 0.4876 1
Cl Cl11 4 0.1863 0.0682 0.7950 1
Cl Cl12 4 0.3336 0.5694 0.6976 1
Cl Cl13 4 0.3794 0.5895 0.9989 1
O O14 4 0.0090 0.6318 0.4185 1
O O15 4 0.0610 0.2046 0.9308 1
O O16 4 0.1599 0.6381 0.2878 1
O O17 4 0.2088 0.2238 0.3146 1
O O18 4 0.3206 0.7257 0.1846 1
O O19 4 0.4208 0.6988 0.5469 1
O O20 4 0.4288 0.1323 0.0849 1
] | 2.248 | 0.005 | 0.4813 | 0.0088 |
MP | Rb2Zn5As4 | data_[Rb8Zn20As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.8044]
_cell_length_b [7.2525]
_cell_length_c [11.8884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Rb2Zn5As4]
_chemical_formula_sum '[Rb8 Zn20 As16]'
_cell_volume [1017.7821]
_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 0.2168 0.0000 0.0000 1
Zn Zn1 8 0.0000 0.3463 0.6085 1
Zn Zn2 8 0.1435 0.3825 0.2500 1
Zn Zn3 4 0.0000 0.0090 0.2500 1
As As4 8 0.0000 0.2824 0.0999 1
As As5 8 0.1554 0.2425 0.7500 1
] | 0.102 | 0.0 | 0.0654 | 0.0 |
MP | LiAg2Bi | data_[Li2Ag4Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.8618]
_cell_length_b [11.8738]
_cell_length_c [16.7820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiAg2Bi]
_chemical_formula_sum '[Li2 Ag4 Bi2]'
_cell_volume [2164.3906]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Ag Ag1 4 0.2417 0.0000 0.0000 1
Bi Bi2 2 0.0000 0.5000 0.5000 1
] | 0.434 | 1.383 | 0.1866 | 0.5439 |
MP | AsSe(IF2)3 | data_[As4Se4I12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6970]
_cell_length_b [10.4748]
_cell_length_c [12.7989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsSe(IF2)3]
_chemical_formula_sum '[As4 Se4 I12 F24]'
_cell_volume [1151.5168]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1976 0.2255 0.0666 1
Se Se1 4 0.2013 0.6812 0.6990 1
I I2 4 0.2096 0.5907 0.2667 1
I I3 4 0.2620 0.5409 0.8623 1
I I4 4 0.4442 0.6731 0.6106 1
F F5 4 0.0125 0.2232 0.5019 1
F F6 4 0.1194 0.0737 0.0901 1
F F7 4 0.1548 0.2166 0.6889 1
F F8 4 0.2415 0.1695 0.9421 1
F F9 4 0.2782 0.1222 0.5408 1
F F10 4 0.3845 0.1755 0.1277 1
] | 1.42 | 0.0 | 0.3824 | 0.0 |
MP | S | data_[S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [16.9297]
_cell_length_b [16.9297]
_cell_length_c [20.4484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [S]
_chemical_formula_sum '[S8]'
_cell_volume [5860.8257]
_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
[
S S0 4 0.3595 0.5000 0.4163 1
S S1 4 0.4008 0.4008 0.4637 1
] | 3.327 | 0.043 | 0.573 | 0.0483 |
MP | LiMnP2O7 | data_[Li4Mn4P8O28]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9784]
_cell_length_b [8.1984]
_cell_length_c [9.2273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4078]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMnP2O7]
_chemical_formula_sum '[Li4 Mn4 P8 O28]'
_cell_volume [494.7817]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2995 0.0576 0.1660 1
Mn Mn1 4 0.2463 0.0699 0.6300 1
P P2 4 0.0695 0.7381 0.2472 1
P P3 4 0.4597 0.7372 0.5292 1
O O4 4 0.0391 0.5885 0.1358 1
O O5 4 0.1171 0.2464 0.1981 1
O O6 4 0.1190 0.6084 0.6831 1
O O7 4 0.2530 0.6770 0.3998 1
O O8 4 0.3772 0.2439 0.5479 1
O O9 4 0.4256 0.5992 0.0988 1
O O10 4 0.4854 0.0990 0.8544 1
] | 1.011 | 0.019 | 0.3169 | 0.0254 |
MP | CsHoZnTe3 | data_[Cs4Ho4Zn4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ho 1.2300 1.7500 1.0410
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4239]
_cell_length_b [17.4553]
_cell_length_c [11.7079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsHoZnTe3]
_chemical_formula_sum '[Cs4 Ho4 Zn4 Te12]'
_cell_volume [904.1002]
_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 0.2529 0.7500 1
Ho Ho1 4 0.0000 0.0000 0.0000 1
Zn Zn2 4 0.0000 0.4630 0.2500 1
Te Te3 8 0.0000 0.3825 0.0570 1
Te Te4 4 0.0000 0.0585 0.2500 1
] | 1.377 | 0.0 | 0.3762 | 0.0 |
MP | MnCoCu4(SnS4)2 | data_[Mn1Co1Cu4Sn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4354]
_cell_length_b [6.6747]
_cell_length_c [10.1812]
_cell_angle_alpha [90.2545]
_cell_angle_beta [105.4665]
_cell_angle_gamma [114.0018]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnCoCu4(SnS4)2]
_chemical_formula_sum '[Mn1 Co1 Cu4 Sn2 S8]'
_cell_volume [322.5266]
_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
[
Mn Mn0 1 0.3750 0.6250 0.1247 1
Co Co1 1 0.8749 0.1250 0.6252 1
Cu Cu2 1 0.1261 0.8764 0.3766 1
Cu Cu3 1 0.5027 0.4997 0.5015 1
Cu Cu4 1 0.6237 0.3735 0.8733 1
Cu Cu5 1 0.9971 0.0004 0.9985 1
Sn Sn6 1 0.2510 0.7503 0.7480 1
Sn Sn7 1 0.7487 0.2497 0.2520 1
S S8 1 0.0438 0.6853 0.9419 1
S S9 1 0.2059 0.5775 0.3213 1
S S10 1 0.3073 0.4144 0.6833 1
S S11 1 0.4241 0.3073 0.0507 1
S S12 1 0.5580 0.1832 0.4513 1
S S13 1 0.7138 0.0804 0.8122 1
S S14 1 0.8292 0.9305 0.1861 1
S S15 1 0.9186 0.8213 0.5535 1
] | 0.003 | 0.02 | 0.004 | 0.0264 |
MP | Li2WO12 | data_[Li8W4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8109]
_cell_length_b [10.1558]
_cell_length_c [12.8795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2WO12]
_chemical_formula_sum '[Li8 W4 O48]'
_cell_volume [886.4110]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1098 0.5778 0.3401 1
Li Li1 4 0.2855 0.6825 0.0498 1
W W2 4 0.4695 0.1159 0.2499 1
O O3 4 0.0473 0.6239 0.5440 1
O O4 4 0.0792 0.7117 0.4661 1
O O5 4 0.0905 0.0038 0.5018 1
O O6 4 0.1332 0.0818 0.9569 1
O O7 4 0.1811 0.0771 0.2174 1
O O8 4 0.2360 0.6465 0.2092 1
O O9 4 0.2865 0.5039 0.2300 1
O O10 4 0.3031 0.5435 0.7235 1
O O11 4 0.4210 0.2473 0.3587 1
O O12 4 0.4518 0.1118 0.4043 1
O O13 4 0.4589 0.2425 0.6413 1
O O14 4 0.4699 0.6361 0.3997 1
] | 0.018 | 0.543 | 0.0168 | 0.3121 |
MP | CuH20N6OF2 | data_[Cu3H60N18O3F6]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [6.7293]
_cell_length_b [6.7293]
_cell_length_c [18.6212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [CuH20N6OF2]
_chemical_formula_sum '[Cu3 H60 N18 O3 F6]'
_cell_volume [730.2526]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 3 0.0000 0.4654 0.3333 1
H H1 6 0.0192 0.7454 0.6675 1
H H2 6 0.0693 0.1596 0.5325 1
H H3 6 0.0853 0.3507 0.9976 1
H H4 6 0.1003 0.8646 0.5862 1
H H5 6 0.1230 0.6356 0.6084 1
H H6 6 0.1338 0.8324 0.2513 1
H H7 6 0.1750 0.5207 0.4900 1
H H8 6 0.2022 0.5595 0.9360 1
H H9 6 0.2145 0.6157 0.7652 1
H H10 6 0.2289 0.5105 0.1138 1
N N11 6 0.1390 0.7874 0.6274 1
N N12 6 0.2080 0.4212 0.9574 1
N N13 6 0.2369 0.6022 0.4417 1
O O14 3 0.0000 0.9753 0.8333 1
F F15 6 0.1209 0.3652 0.5898 1
] | 0.74 | 0.036 | 0.2632 | 0.042 |
MP | CsTb(PO3)4 | data_[Cs2Tb2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tb 1.1000 1.7500 0.9815
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.1106]
_cell_length_b [9.1729]
_cell_length_c [8.8094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CsTb(PO3)4]
_chemical_formula_sum '[Cs2 Tb2 P8 O24]'
_cell_volume [565.8896]
_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 0.3311 0.1660 0.8263 1
Tb Tb1 2 0.1986 0.0012 0.3027 1
P P2 2 0.0586 0.3910 0.3787 1
P P3 2 0.0827 0.7752 0.9314 1
P P4 2 0.3131 0.5750 0.7769 1
P P5 2 0.3585 0.6330 0.4603 1
O O6 2 0.0521 0.9005 0.7998 1
O O7 2 0.0779 0.9453 0.5228 1
O O8 2 0.0785 0.1672 0.0959 1
O O9 2 0.1319 0.8492 0.0829 1
O O10 2 0.1511 0.2448 0.4071 1
O O11 2 0.1559 0.4645 0.7666 1
O O12 2 0.2117 0.5179 0.3659 1
O O13 2 0.2806 0.6678 0.6180 1
O O14 2 0.2820 0.7005 0.8994 1
O O15 2 0.3407 0.7700 0.3670 1
O O16 2 0.4515 0.0587 0.5033 1
O O17 2 0.4817 0.0282 0.1815 1
] | 5.306 | 0.0 | 0.688 | 0.0 |
MP | LaAl33O51 | data_[La2Al66O102]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7855]
_cell_length_b [16.9896]
_cell_length_c [11.8025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaAl33O51]
_chemical_formula_sum '[La2 Al66 O102]'
_cell_volume [1884.6395]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.5000 1
Al Al1 8 0.0504 0.1687 0.6498 1
Al Al2 8 0.0956 0.3342 0.7841 1
Al Al3 8 0.1497 0.1674 0.9503 1
Al Al4 8 0.1552 0.2495 0.2148 1
Al Al5 8 0.1553 0.4173 0.2155 1
Al Al6 8 0.1564 0.0842 0.2168 1
Al Al7 4 0.0000 0.3342 0.0000 1
Al Al8 4 0.0479 0.5000 0.6473 1
Al Al9 4 0.0999 0.0000 0.7949 1
Al Al10 4 0.1503 0.5000 0.9473 1
Al Al11 2 0.0000 0.0000 0.0000 1
O O12 8 0.0455 0.4120 0.9009 1
O O13 8 0.0459 0.2555 0.9012 1
O O14 8 0.0461 0.0779 0.8993 1
O O15 8 0.0956 0.3334 0.2835 1
O O16 8 0.0962 0.1668 0.2899 1
O O17 8 0.1493 0.0789 0.7023 1
O O18 8 0.1536 0.2513 0.7081 1
O O19 8 0.1546 0.4169 0.7120 1
O O20 8 0.1926 0.3348 0.1015 1
O O21 8 0.2023 0.1670 0.1111 1
O O22 4 0.0000 0.1427 0.5000 1
O O23 4 0.0917 0.0000 0.2911 1
O O24 4 0.0999 0.5000 0.2900 1
O O25 4 0.1870 0.0000 0.1013 1
O O26 4 0.2058 0.5000 0.1102 1
O O27 2 0.0000 0.5000 0.5000 1
] | 2.737 | 0.024 | 0.5266 | 0.0305 |
MP | LiCo2C2O7 | data_[Li6Co12C12O42]
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 [C2]
_cell_length_a [14.2458]
_cell_length_b [8.3122]
_cell_length_c [7.8859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2146]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiCo2C2O7]
_chemical_formula_sum '[Li6 Co12 C12 O42]'
_cell_volume [933.5883]
_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
[
Li Li0 4 0.1794 0.8180 0.5006 1
Li Li1 2 0.0000 0.3478 0.5000 1
Co Co2 4 0.0026 0.9956 0.7265 1
Co Co3 4 0.1620 0.4987 0.2608 1
Co Co4 4 0.1737 0.4939 0.8102 1
C C5 4 0.0015 0.6613 0.7114 1
C C6 4 0.1692 0.1694 0.2936 1
C C7 4 0.1702 0.1662 0.7084 1
O O8 4 0.0419 0.7805 0.7862 1
O O9 4 0.0439 0.5235 0.6994 1
O O10 4 0.0840 0.6750 0.3525 1
O O11 4 0.0917 0.1697 0.7850 1
O O12 4 0.1199 0.2906 0.3487 1
O O13 4 0.1303 0.0452 0.2269 1
O O14 4 0.1667 0.5168 0.0262 1
O O15 4 0.2054 0.0333 0.6500 1
O O16 4 0.2168 0.3005 0.6877 1
O O17 4 0.2394 0.6759 0.6926 1
O O18 2 0.0000 0.0248 0.5000 1
] | 1.004 | 0.098 | 0.3156 | 0.0914 |
MP | LiCoSiO4 | data_[Li8Co8Si8O32]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [10.2346]
_cell_length_b [5.1100]
_cell_length_c [13.2452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiCoSiO4]
_chemical_formula_sum '[Li8 Co8 Si8 O32]'
_cell_volume [692.7108]
_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 4 0.0385 0.0609 0.7537 1
Li Li1 4 0.2136 0.5595 0.0009 1
Co Co2 4 0.0336 0.9178 0.5024 1
Co Co3 4 0.2138 0.5575 0.7501 1
Si Si4 4 0.0339 0.4349 0.3762 1
Si Si5 4 0.2176 0.0553 0.1271 1
O O6 4 0.0072 0.1188 0.3856 1
O O7 4 0.0260 0.4239 0.9778 1
O O8 4 0.0419 0.4498 0.7763 1
O O9 4 0.0594 0.0011 0.1206 1
O O10 4 0.1903 0.5035 0.3679 1
O O11 4 0.2136 0.9235 0.5270 1
O O12 4 0.2188 0.9182 0.7278 1
O O13 4 0.2482 0.3713 0.1323 1
] | 1.342 | 0.076 | 0.371 | 0.0752 |
MP | Li2Fe2(CO3)3 | data_[Li8Fe8C12O36]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [9.8095]
_cell_length_b [10.0898]
_cell_length_c [7.0940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Li2Fe2(CO3)3]
_chemical_formula_sum '[Li8 Fe8 C12 O36]'
_cell_volume [702.1383]
_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 0.2010 0.2502 0.9183 1
Fe Fe1 4 0.0000 0.2490 0.5944 1
Fe Fe2 2 0.0000 0.0000 0.9302 1
Fe Fe3 2 0.0000 0.5000 0.9258 1
C C4 4 0.0000 0.2564 0.2397 1
C C5 4 0.2003 0.0000 0.6756 1
C C6 4 0.2045 0.5000 0.6771 1
O O7 8 0.1115 0.2555 0.3388 1
O O8 8 0.1389 0.1097 0.7303 1
O O9 8 0.1424 0.3903 0.7287 1
O O10 4 0.0000 0.2579 0.0569 1
O O11 4 0.1835 0.0000 0.0891 1
O O12 4 0.1902 0.5000 0.0835 1
] | 3.576 | 0.116 | 0.5904 | 0.104 |
MP | Tl2SiF6 | data_[Tl8Si4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Si 1.9000 1.1000 0.5400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6593]
_cell_length_b [8.6593]
_cell_length_c [8.6593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tl2SiF6]
_chemical_formula_sum '[Tl8 Si4 F24]'
_cell_volume [649.2986]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.2500 0.2500 0.2500 1
Si Si1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.1991 1
] | 4.976 | 0.0 | 0.6719 | 0.0 |
MP | NaHoSe2 | data_[Na3Ho3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1298]
_cell_length_b [4.1298]
_cell_length_c [20.9497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaHoSe2]
_chemical_formula_sum '[Na3 Ho3 Se6]'
_cell_volume [309.4265]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Ho Ho1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.2568 1
] | 1.887 | 0.0 | 0.4424 | 0.0 |
MP | Li7P3S11 | data_[Li14P6S22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1888]
_cell_length_b [12.6279]
_cell_length_c [12.6731]
_cell_angle_alpha [107.4833]
_cell_angle_beta [103.5524]
_cell_angle_gamma [101.8604]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li7P3S11]
_chemical_formula_sum '[Li14 P6 S22]'
_cell_volume [876.7673]
_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 0.0141 0.3190 0.3200 1
Li Li1 2 0.1373 0.6173 0.8872 1
Li Li2 2 0.2135 0.0356 0.7542 1
Li Li3 2 0.2645 0.3317 0.8961 1
Li Li4 2 0.3036 0.8213 0.2945 1
Li Li5 2 0.3765 0.6568 0.4923 1
Li Li6 2 0.4234 0.1353 0.1213 1
P P7 2 0.1233 0.8329 0.0560 1
P P8 2 0.1695 0.2115 0.5456 1
P P9 2 0.4882 0.5245 0.7224 1
S S10 2 0.0921 0.1836 0.6828 1
S S11 2 0.1054 0.8368 0.6013 1
S S12 2 0.1447 0.6829 0.0874 1
S S13 2 0.1723 0.8233 0.8990 1
S S14 2 0.2038 0.5021 0.2950 1
S S15 2 0.2055 0.1543 0.9487 1
S S16 2 0.2190 0.3957 0.5688 1
S S17 2 0.3638 0.9712 0.1965 1
S S18 2 0.4295 0.6686 0.6929 1
S S19 2 0.4382 0.5184 0.8722 1
S S20 2 0.4440 0.1598 0.5170 1
] | 2.488 | 0.02 | 0.5045 | 0.0264 |
MP | Ba2AgIO6 | data_[Ba8Ag4I4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5700]
_cell_length_b [8.5700]
_cell_length_c [8.5700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2AgIO6]
_chemical_formula_sum '[Ba8 Ag4 I4 O24]'
_cell_volume [629.4312]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Ag Ag1 4 0.0000 0.0000 0.5000 1
I I2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2245 1
] | 0.127 | 0.003 | 0.0772 | 0.0058 |
MP | InSn2Br5 | data_[In4Sn8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.4393]
_cell_length_b [8.4393]
_cell_length_c [14.8279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [InSn2Br5]
_chemical_formula_sum '[In4 Sn8 Br20]'
_cell_volume [1056.0661]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.0000 0.2500 1
Sn Sn1 8 0.1754 0.6754 0.0000 1
Br Br2 16 0.1613 0.3387 0.1353 1
Br Br3 4 0.0000 0.0000 0.0000 1
] | 2.305 | 0.033 | 0.487 | 0.0392 |
MP | CdHClO | data_[Cd2H2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.7349]
_cell_length_b [3.7349]
_cell_length_c [10.4195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [CdHClO]
_chemical_formula_sum '[Cd2 H2 Cl2 O2]'
_cell_volume [125.8768]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.3333 0.6667 0.0078 1
H H1 2 0.0000 0.0000 0.1816 1
Cl Cl2 2 0.3333 0.6667 0.3443 1
O O3 2 0.0000 0.0000 0.0868 1
] | 2.466 | 0.0 | 0.5024 | 0.0 |
MP | BaCd(ClO)4 | data_[Ba2Cd2Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1716]
_cell_length_b [8.7611]
_cell_length_c [8.8067]
_cell_angle_alpha [104.0298]
_cell_angle_beta [102.8029]
_cell_angle_gamma [100.7198]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCd(ClO)4]
_chemical_formula_sum '[Ba2 Cd2 Cl8 O8]'
_cell_volume [506.4011]
_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 0.2409 0.7607 0.7612 1
Cd Cd1 2 0.2549 0.4279 0.0767 1
Cl Cl2 2 0.1408 0.6999 0.0644 1
Cl Cl3 2 0.1848 0.4478 0.3625 1
Cl Cl4 2 0.3181 0.1310 0.0357 1
Cl Cl5 2 0.3504 0.4472 0.8015 1
O O6 2 0.0750 0.8661 0.4181 1
O O7 2 0.0849 0.9623 0.3374 1
O O8 2 0.4621 0.1470 0.6055 1
O O9 2 0.4806 0.2069 0.4952 1
] | 1.224 | 0.433 | 0.3529 | 0.2688 |
MP | KNaMg30O31 | data_[K1Na1Mg30O31]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [8.6625]
_cell_length_b [8.6625]
_cell_length_c [8.4862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [KNaMg30O31]
_chemical_formula_sum '[K1 Na1 Mg30 O31]'
_cell_volume [636.8007]
_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 0.0566 1
Na Na1 1 0.5000 0.5000 0.9970 1
Mg Mg2 4 0.0000 0.2484 0.7572 1
Mg Mg3 4 0.0000 0.2780 0.2475 1
Mg Mg4 4 0.2489 0.2489 0.4992 1
Mg Mg5 4 0.2521 0.5000 0.7501 1
Mg Mg6 4 0.2531 0.2531 0.9974 1
Mg Mg7 4 0.2546 0.5000 0.2464 1
Mg Mg8 2 0.0000 0.5000 0.5036 1
Mg Mg9 2 0.0000 0.5000 0.9918 1
Mg Mg10 1 0.0000 0.0000 0.5208 1
Mg Mg11 1 0.5000 0.5000 0.4997 1
O O12 4 0.0000 0.2420 0.4915 1
O O13 4 0.0000 0.2693 0.0020 1
O O14 4 0.2396 0.5000 0.0008 1
O O15 4 0.2425 0.2425 0.2482 1
O O16 4 0.2467 0.5000 0.4962 1
O O17 4 0.2489 0.2489 0.7477 1
O O18 2 0.0000 0.5000 0.2583 1
O O19 2 0.0000 0.5000 0.7422 1
O O20 1 0.0000 0.0000 0.7502 1
O O21 1 0.5000 0.5000 0.2622 1
O O22 1 0.5000 0.5000 0.7346 1
] | 2.636 | 0.076 | 0.5178 | 0.0752 |
MP | CuSi(O2F3)2 | data_[Cu2Si2O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
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 [5.1259]
_cell_length_b [8.7386]
_cell_length_c [6.7208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuSi(O2F3)2]
_chemical_formula_sum '[Cu2 Si2 O8 F12]'
_cell_volume [298.7487]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
Si Si1 2 0.5000 0.0000 0.5000 1
O O2 4 0.1200 0.6609 0.3739 1
O O3 4 0.2473 0.1227 0.9163 1
F F4 4 0.2521 0.1226 0.5572 1
F F5 4 0.3094 0.5508 0.7858 1
F F6 4 0.3678 0.6446 0.1267 1
] | 0.102 | 0.574 | 0.0654 | 0.3235 |
MP | CeSe2 | data_[Ce8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4_2/mcm]
_cell_length_a [13.6501]
_cell_length_b [13.6501]
_cell_length_c [8.8287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [132]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce8 Se16]'
_cell_volume [1645.0119]
_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
[
Ce Ce0 8 0.0719 0.3138 0.0000 1
Se Se1 8 0.0000 0.2249 0.2500 1
Se Se2 4 0.0000 0.5000 0.0000 1
Se Se3 4 0.2652 0.2652 0.0000 1
] | 0.713 | 0.539 | 0.2572 | 0.3106 |
MP | Li4AlCr3O8 | data_[Li8Al2Cr6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1093]
_cell_length_b [5.8661]
_cell_length_c [10.5710]
_cell_angle_alpha [106.0741]
_cell_angle_beta [94.5765]
_cell_angle_gamma [106.6671]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4AlCr3O8]
_chemical_formula_sum '[Li8 Al2 Cr6 O16]'
_cell_volume [287.2568]
_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 0.4994 0.3736 0.7488 1
Li Li1 2 0.4997 0.8751 0.7489 1
Li Li2 2 0.5000 0.7500 0.0002 1
Li Li3 1 0.5000 0.0000 0.5000 1
Li Li4 1 0.5000 0.5000 0.5000 1
Al Al5 2 0.0002 0.0623 0.3768 1
Cr Cr6 2 0.0001 0.1873 0.1271 1
Cr Cr7 2 0.0002 0.3108 0.8736 1
Cr Cr8 2 0.0003 0.4353 0.6233 1
O O9 2 0.2170 0.1989 0.5567 1
O O10 2 0.2201 0.7209 0.5633 1
O O11 2 0.2203 0.8462 0.3139 1
O O12 2 0.2215 0.0822 0.8023 1
O O13 2 0.2219 0.3292 0.3152 1
O O14 2 0.2271 0.4620 0.0611 1
O O15 2 0.2272 0.9620 0.0601 1
O O16 2 0.2274 0.5863 0.8095 1
] | 3.397 | 0.017 | 0.578 | 0.0232 |
MP | KInH8(CO3)4 | data_[K4In4H32C16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
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 [I4_1/a]
_cell_length_a [11.2902]
_cell_length_b [11.2902]
_cell_length_c [8.9875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [KInH8(CO3)4]
_chemical_formula_sum '[K4 In4 H32 C16 O48]'
_cell_volume [1145.6363]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.5000 1
In In1 4 0.0000 0.0000 0.0000 1
H H2 16 0.0886 0.2364 0.7560 1
H H3 16 0.1687 0.2517 0.6136 1
C C4 16 0.0025 0.2729 0.0446 1
O O5 16 0.0018 0.1957 0.9410 1
O O6 16 0.0076 0.3834 0.0271 1
O O7 16 0.1447 0.2905 0.7075 1
] | 3.592 | 0.039 | 0.5915 | 0.0447 |
MP | SrLiLa3MnO8 | data_[Sr2Li2La6Mn2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.4433]
_cell_length_b [5.4275]
_cell_length_c [12.6514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [SrLiLa3MnO8]
_chemical_formula_sum '[Sr2 Li2 La6 Mn2 O16]'
_cell_volume [373.7660]
_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 2 0.0000 0.0000 0.3589 1
Li Li1 2 0.5000 0.0000 0.4950 1
La La2 2 0.0000 0.0000 0.6334 1
La La3 2 0.5000 0.0000 0.1399 1
La La4 2 0.5000 0.0000 0.8630 1
Mn Mn5 2 0.0000 0.0000 0.9999 1
O O6 8 0.2441 0.2448 0.0033 1
O O7 2 0.0000 0.0000 0.1584 1
O O8 2 0.0000 0.0000 0.8364 1
O O9 2 0.5000 0.0000 0.3186 1
O O10 2 0.5000 0.0000 0.6830 1
] | 1.648 | 0.026 | 0.4133 | 0.0325 |
MP | TeW2Se3 | data_[Te1W2Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3777]
_cell_length_b [3.3777]
_cell_length_c [14.7587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TeW2Se3]
_chemical_formula_sum '[Te1 W2 Se3]'
_cell_volume [145.8206]
_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
[
Te Te0 1 0.3333 0.6667 0.3716 1
W W1 1 0.0000 0.0000 0.2430 1
W W2 1 0.3333 0.6667 0.7514 1
Se Se3 1 0.0000 0.0000 0.6386 1
Se Se4 1 0.0000 0.0000 0.8640 1
Se Se5 1 0.3333 0.6667 0.1314 1
] | 1.097 | 0.098 | 0.332 | 0.0914 |
MP | Y2Si3N4O3 | data_[Y4Si6N8O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.6486]
_cell_length_b [7.6486]
_cell_length_c [4.9500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Y2Si3N4O3]
_chemical_formula_sum '[Y4 Si6 N8 O6]'
_cell_volume [289.5857]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1704 0.3296 0.4959 1
Si Si1 4 0.1453 0.6453 0.9453 1
Si Si2 2 0.0000 0.0000 0.0000 1
N N3 8 0.0771 0.8326 0.7929 1
O O4 4 0.1315 0.6315 0.2786 1
O O5 2 0.0000 0.5000 0.8159 1
] | 3.025 | 0.042 | 0.5502 | 0.0474 |
MP | VPO5 | data_[V4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1/c]
_cell_length_a [5.0524]
_cell_length_b [10.4539]
_cell_length_c [7.2959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VPO5]
_chemical_formula_sum '[V4 P4 O20]'
_cell_volume [351.6137]
_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 0.4263 0.5735 0.3240 1
P P1 4 0.2168 0.1505 0.4723 1
O O2 4 0.1133 0.6767 0.1492 1
O O3 4 0.2475 0.0716 0.6598 1
O O4 4 0.2761 0.5411 0.4957 1
O O5 4 0.3449 0.0834 0.3430 1
O O6 4 0.3674 0.2189 0.0441 1
] | 1.653 | 0.062 | 0.4139 | 0.0643 |
MP | MgZn2H12(BrO)6 | data_[Mg2Zn4H24Br12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.2915]
_cell_length_b [10.3697]
_cell_length_c [10.6031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgZn2H12(BrO)6]
_chemical_formula_sum '[Mg2 Zn4 H24 Br12 O12]'
_cell_volume [911.6600]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.0000 0.5000 0.1576 1
H H2 16 0.2368 0.1756 0.0736 1
H H3 8 0.0000 0.0765 0.2504 1
Br Br4 8 0.0000 0.3086 0.2875 1
Br Br5 4 0.2233 0.5000 0.0000 1
O O6 8 0.1759 0.1466 0.0000 1
O O7 4 0.0000 0.0000 0.1961 1
] | 3.644 | 0.0 | 0.595 | 0.0 |
MP | Li2U(WO5)2 | data_[Li8U4W8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
U 1.3800 1.7500 0.9913
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.6324]
_cell_length_b [7.8112]
_cell_length_c [12.9489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Li2U(WO5)2]
_chemical_formula_sum '[Li8 U4 W8 O40]'
_cell_volume [772.0012]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2493 0.8094 0.7439 1
Li Li1 2 0.0000 0.0000 0.7415 1
Li Li2 2 0.0000 0.5000 0.2384 1
U U3 2 0.0000 0.0000 0.2697 1
U U4 2 0.0000 0.5000 0.7700 1
W W5 4 0.2493 0.0176 0.5080 1
W W6 4 0.2497 0.4771 0.0075 1
O O7 4 0.0090 0.2392 0.2729 1
O O8 4 0.0095 0.7392 0.7721 1
O O9 4 0.1998 0.9862 0.6434 1
O O10 4 0.2011 0.4744 0.1442 1
O O11 4 0.2191 0.5100 0.6513 1
O O12 4 0.2197 0.0016 0.1519 1
O O13 4 0.2464 0.7398 0.0069 1
O O14 4 0.2469 0.2540 0.5069 1
O O15 2 0.0000 0.0000 0.4615 1
O O16 2 0.0000 0.0000 0.9790 1
O O17 2 0.0000 0.5000 0.4786 1
O O18 2 0.0000 0.5000 0.9625 1
] | 1.733 | 0.018 | 0.424 | 0.0243 |
MP | SrFe3(P2O7)2 | data_[Sr2Fe6P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6576]
_cell_length_b [7.8745]
_cell_length_c [9.7101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrFe3(P2O7)2]
_chemical_formula_sum '[Sr2 Fe6 P8 O28]'
_cell_volume [541.9096]
_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 2 0.5000 0.0000 0.5000 1
Fe Fe1 4 0.1887 0.6243 0.5265 1
Fe Fe2 2 0.0000 0.0000 0.5000 1
P P3 4 0.1125 0.2033 0.8078 1
P P4 4 0.3962 0.5546 0.2964 1
O O5 4 0.0006 0.2136 0.6392 1
O O6 4 0.0279 0.0785 0.8869 1
O O7 4 0.1595 0.1268 0.3898 1
O O8 4 0.2753 0.6098 0.1339 1
O O9 4 0.3153 0.1279 0.8224 1
O O10 4 0.3799 0.6800 0.4102 1
O O11 4 0.4046 0.0105 0.1942 1
] | 4.004 | 0.0 | 0.618 | 0.0 |
MP | Li2CrO3 | data_[Li8Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0490]
_cell_length_b [5.8424]
_cell_length_c [5.3543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2CrO3]
_chemical_formula_sum '[Li8 Cr4 O12]'
_cell_volume [250.1722]
_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 0.1614 0.4224 0.0761 1
Cr Cr1 4 0.0000 0.0859 0.2500 1
O O2 8 0.1495 0.0674 0.0663 1
O O3 4 0.0000 0.3888 0.2500 1
] | 1.776 | 0.007 | 0.4292 | 0.0115 |
MP | CsVSO6 | data_[Cs8V8S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.6624]
_cell_length_b [10.7423]
_cell_length_c [17.9704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CsVSO6]
_chemical_formula_sum '[Cs8 V8 S8 O48]'
_cell_volume [1286.1320]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2494 0.0234 0.5884 1
V V1 8 0.0061 0.2240 0.2523 1
S S2 8 0.2377 0.7204 0.4025 1
O O3 8 0.0027 0.0733 0.2543 1
O O4 8 0.0536 0.7446 0.8549 1
O O5 8 0.0768 0.2384 0.8572 1
O O6 8 0.2304 0.7065 0.9703 1
O O7 8 0.2419 0.7170 0.7275 1
O O8 8 0.2429 0.5857 0.4129 1
] | 2.13 | 0.001 | 0.4692 | 0.0024 |
MP | Sc2TlCr | data_[Sc4Tl2Cr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.4147]
_cell_length_b [12.6098]
_cell_length_c [17.9076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc2TlCr]
_chemical_formula_sum '[Sc4 Tl2 Cr2]'
_cell_volume [2577.5567]
_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
[
Sc Sc0 4 0.2495 0.5000 0.5000 1
Tl Tl1 2 0.0000 0.5000 0.5000 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
] | 0.065 | 2.692 | 0.0462 | 0.754 |
MP | Cs3Sb | data_[Cs12Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.3508]
_cell_length_b [9.3508]
_cell_length_c [9.3508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3Sb]
_chemical_formula_sum '[Cs12 Sb4]'
_cell_volume [817.6002]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
] | 0.613 | 0.0 | 0.2339 | 0.0 |
MP | PbI2 | data_[Pb5I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.6679]
_cell_length_b [4.6679]
_cell_length_c [37.6290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [PbI2]
_chemical_formula_sum '[Pb5 I10]'
_cell_volume [710.0591]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 1 0.0000 0.0000 0.8528 1
Pb Pb1 1 0.3333 0.6667 0.0529 1
Pb Pb2 1 0.3333 0.6667 0.2530 1
Pb Pb3 1 0.3333 0.6667 0.4530 1
Pb Pb4 1 0.3333 0.6667 0.6532 1
I I5 1 0.0000 0.0000 0.0033 1
I I6 1 0.0000 0.0000 0.2034 1
I I7 1 0.0000 0.0000 0.4034 1
I I8 1 0.0000 0.0000 0.6036 1
I I9 1 0.3333 0.6667 0.8032 1
I I10 1 0.6667 0.3333 0.1025 1
I I11 1 0.6667 0.3333 0.3026 1
I I12 1 0.6667 0.3333 0.5027 1
I I13 1 0.6667 0.3333 0.7028 1
I I14 1 0.6667 0.3333 0.9024 1
] | 2.354 | 0.001 | 0.4918 | 0.0024 |
MP | Li6Fe9(PO4)8 | data_[Li6Fe9P8O32]
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
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 [8.8336]
_cell_length_b [9.0172]
_cell_length_c [9.1001]
_cell_angle_alpha [111.3631]
_cell_angle_beta [99.8937]
_cell_angle_gamma [102.5550]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6Fe9(PO4)8]
_chemical_formula_sum '[Li6 Fe9 P8 O32]'
_cell_volume [633.2988]
_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 0.0353 0.7691 0.2686 1
Li Li1 2 0.3301 0.3183 0.3627 1
Li Li2 2 0.3648 0.1228 0.0051 1
Fe Fe3 2 0.1949 0.7306 0.9319 1
Fe Fe4 2 0.2919 0.1348 0.5747 1
Fe Fe5 2 0.3114 0.7063 0.4622 1
Fe Fe6 1 0.0000 0.0000 0.0000 1
Fe Fe7 1 0.0000 0.5000 0.5000 1
Fe Fe8 1 0.5000 0.5000 0.0000 1
P P9 2 0.0414 0.8873 0.6546 1
P P10 2 0.1659 0.3857 0.0993 1
P P11 2 0.3379 0.5364 0.7194 1
P P12 2 0.4051 0.9700 0.2837 1
O O13 2 0.0089 0.6761 0.0176 1
O O14 2 0.1023 0.0685 0.6713 1
O O15 2 0.1041 0.8876 0.8282 1
O O16 2 0.1055 0.7625 0.5301 1
O O17 2 0.1454 0.1753 0.4021 1
O O18 2 0.1543 0.5223 0.7016 1
O O19 2 0.1686 0.4958 0.2780 1
O O20 2 0.2094 0.2270 0.1009 1
O O21 2 0.2817 0.8682 0.3423 1
O O22 2 0.2829 0.4848 0.0374 1
O O23 2 0.3261 0.9619 0.1142 1
O O24 2 0.3790 0.3866 0.7424 1
O O25 2 0.3844 0.5497 0.5688 1
O O26 2 0.4251 0.6950 0.8846 1
O O27 2 0.4414 0.0832 0.7253 1
O O28 2 0.4539 0.1565 0.4167 1
] | 2.871 | 0.051 | 0.5378 | 0.0552 |
MP | Ho11Te16ClO48 | data_[Ho11Te16Cl1O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5668]
_cell_length_b [11.9904]
_cell_length_c [18.6224]
_cell_angle_alpha [100.6750]
_cell_angle_beta [95.8901]
_cell_angle_gamma [99.8154]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ho11Te16ClO48]
_chemical_formula_sum '[Ho11 Te16 Cl1 O48]'
_cell_volume [1191.9975]
_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
[
Ho Ho0 2 0.0834 0.8862 0.1863 1
Ho Ho1 2 0.1314 0.5697 0.7294 1
Ho Ho2 2 0.2813 0.2152 0.2944 1
Ho Ho3 2 0.2833 0.1038 0.4778 1
Ho Ho4 2 0.4429 0.3193 0.7775 1
Ho Ho5 1 0.0000 0.0000 0.0000 1
Te Te6 2 0.0694 0.4482 0.8902 1
Te Te7 2 0.1651 0.6834 0.5640 1
Te Te8 2 0.2055 0.0063 0.6610 1
Te Te9 2 0.2097 0.7910 0.3817 1
Te Te10 2 0.2288 0.3257 0.1189 1
Te Te11 2 0.3531 0.8865 0.8347 1
Te Te12 2 0.4901 0.4453 0.6077 1
Te Te13 2 0.4919 0.8047 0.0499 1
Cl Cl14 1 0.5000 0.5000 0.0000 1
O O15 2 0.0020 0.3089 0.3514 1
O O16 2 0.0198 0.2315 0.4883 1
O O17 2 0.0702 0.6484 0.9283 1
O O18 2 0.0897 0.9231 0.7749 1
O O19 2 0.0993 0.0513 0.5715 1
O O20 2 0.1098 0.3123 0.2107 1
O O21 2 0.1281 0.0753 0.3521 1
O O22 2 0.1475 0.2913 0.8542 1
O O23 2 0.1502 0.1420 0.7265 1
O O24 2 0.1843 0.1621 0.0788 1
O O25 2 0.1867 0.5459 0.3465 1
O O26 2 0.2010 0.0855 0.9117 1
O O27 2 0.2034 0.5529 0.1825 1
O O28 2 0.2912 0.4950 0.8244 1
O O29 2 0.3022 0.9190 0.0424 1
O O30 2 0.3088 0.3936 0.6809 1
O O31 2 0.3413 0.8014 0.2909 1
O O32 2 0.3778 0.7815 0.1398 1
O O33 2 0.3950 0.0402 0.2129 1
O O34 2 0.3967 0.9346 0.4373 1
O O35 2 0.3999 0.7433 0.7789 1
O O36 2 0.4436 0.6030 0.6565 1
O O37 2 0.4457 0.8041 0.6001 1
O O38 2 0.4709 0.7320 0.4337 1
] | 2.867 | 0.0 | 0.5375 | 0.0 |
MP | U2Te3 | data_[U32Te48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.2051]
_cell_length_b [9.2051]
_cell_length_c [27.7146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [U2Te3]
_chemical_formula_sum '[U32 Te48]'
_cell_volume [2348.3815]
_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
[
U U0 16 0.1268 0.2525 0.4582 1
U U1 8 0.0000 0.0000 0.3320 1
U U2 8 0.1217 0.2500 0.1250 1
Te Te3 16 0.0763 0.1739 0.8998 1
Te Te4 16 0.0785 0.1720 0.5676 1
Te Te5 16 0.0797 0.1743 0.2343 1
] | 0.016 | 0.018 | 0.0153 | 0.0243 |
MP | BaYF5 | data_[Ba8Y8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0459]
_cell_length_b [7.6969]
_cell_length_c [15.4021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.9810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaYF5]
_chemical_formula_sum '[Ba8 Y8 F40]'
_cell_volume [957.9801]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0349 0.7491 0.6966 1
Ba Ba1 4 0.2354 0.2494 0.2028 1
Y Y2 4 0.2412 0.7451 0.0249 1
Y Y3 4 0.4815 0.2467 0.1002 1
F F4 4 0.0418 0.5830 0.8589 1
F F5 4 0.0426 0.5854 0.3608 1
F F6 4 0.0485 0.7496 0.0312 1
F F7 4 0.2837 0.2486 0.9045 1
F F8 4 0.3047 0.0545 0.5741 1
F F9 4 0.3139 0.5603 0.2889 1
F F10 4 0.3156 0.0365 0.0765 1
F F11 4 0.3195 0.5616 0.7886 1
F F12 4 0.3734 0.7448 0.9644 1
F F13 4 0.4620 0.7404 0.2200 1
] | 6.862 | 0.032 | 0.7532 | 0.0383 |
MP | NaCuO2 | data_[Na4Cu4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [2.7949]
_cell_length_b [11.6181]
_cell_length_c [7.1046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NaCuO2]
_chemical_formula_sum '[Na4 Cu4 O8]'
_cell_volume [230.6983]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3919 0.1135 1
Cu Cu1 4 0.0000 0.1452 0.0140 1
O O2 4 0.0000 0.2631 0.5966 1
O O3 4 0.0000 0.4474 0.4290 1
] | 0.793 | 0.099 | 0.2745 | 0.0922 |
MP | Er4OsBr4 | data_[Er16Os4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Os 2.2000 1.3000 0.6730
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5423]
_cell_length_b [12.4035]
_cell_length_c [6.5316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7207]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er4OsBr4]
_chemical_formula_sum '[Er16 Os4 Br16]'
_cell_volume [1016.0312]
_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
[
Er Er0 8 0.0753 0.1743 0.9899 1
Er Er1 8 0.1734 0.0755 0.5092 1
Os Os2 4 0.0000 0.0053 0.2500 1
Br Br3 8 0.1189 0.3034 0.5970 1
Br Br4 8 0.1941 0.3879 0.0987 1
] | 0.72 | 0.0 | 0.2588 | 0.0 |
MP | U3Cu2H10(CO10)2 | data_[U3Cu2H10C2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cu 1.9000 1.3500 0.8200
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 [P-1]
_cell_length_a [6.9918]
_cell_length_b [7.8203]
_cell_length_c [7.8923]
_cell_angle_alpha [90.5335]
_cell_angle_beta [95.3694]
_cell_angle_gamma [91.3953]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [U3Cu2H10(CO10)2]
_chemical_formula_sum '[U3 Cu2 H10 C2 O20]'
_cell_volume [429.4824]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.4782 0.8049 0.8632 1
U U1 1 0.0000 0.0000 0.0000 1
Cu Cu2 2 0.2657 0.4965 0.5024 1
H H3 2 0.1592 0.2295 0.6820 1
H H4 2 0.1857 0.7733 0.3273 1
H H5 2 0.3321 0.8185 0.4945 1
H H6 2 0.3576 0.1884 0.6096 1
H H7 2 0.4811 0.4596 0.7594 1
C C8 2 0.0336 0.3137 0.2312 1
O O9 2 0.0098 0.8606 0.1920 1
O O10 2 0.0446 0.4421 0.3322 1
O O11 2 0.1317 0.7518 0.8308 1
O O12 2 0.1804 0.2360 0.1797 1
O O13 2 0.2441 0.2593 0.5915 1
O O14 2 0.2918 0.7290 0.4069 1
O O15 2 0.3152 0.9983 0.0044 1
O O16 2 0.4430 0.9315 0.6658 1
O O17 2 0.4631 0.5611 0.6855 1
O O18 2 0.4944 0.3264 0.9464 1
] | 0.762 | 0.02 | 0.2679 | 0.0264 |
MP | MgH12S2O9 | data_[Mg4H48S8O36]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5001]
_cell_length_b [14.5107]
_cell_length_c [6.8993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgH12S2O9]
_chemical_formula_sum '[Mg4 H48 S8 O36]'
_cell_volume [951.0838]
_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 4 0.0000 0.0000 0.0000 1
H H1 8 0.0849 0.5757 0.3511 1
H H2 8 0.1172 0.1625 0.0725 1
H H3 8 0.1227 0.6115 0.7321 1
H H4 8 0.1494 0.1493 0.8497 1
H H5 8 0.1870 0.0090 0.3008 1
H H6 8 0.1942 0.6319 0.9354 1
S S7 4 0.0374 0.2500 0.4356 1
S S8 4 0.2103 0.2500 0.6104 1
O O9 8 0.0460 0.6653 0.5284 1
O O10 8 0.1015 0.5246 0.2597 1
O O11 8 0.1256 0.1151 0.9692 1
O O12 8 0.1578 0.5811 0.8525 1
O O13 4 0.0900 0.2500 0.2315 1
] | 4.562 | 0.027 | 0.6503 | 0.0335 |
MP | Y3Ga3(FeO6)2 | data_[Y24Ga24Fe16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4776]
_cell_length_b [12.4776]
_cell_length_c [12.4776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Y3Ga3(FeO6)2]
_chemical_formula_sum '[Y24 Ga24 Fe16 O96]'
_cell_volume [1942.6391]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 24 0.0000 0.2500 0.1250 1
Ga Ga1 24 0.0000 0.2500 0.3750 1
Fe Fe2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0276 0.0566 0.6514 1
] | 2.63 | 0.0 | 0.5173 | 0.0 |
MP | Cs2KNdBr6 | data_[Cs8K4Nd4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.1307]
_cell_length_b [12.1307]
_cell_length_c [12.1307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KNdBr6]
_chemical_formula_sum '[Cs8 K4 Nd4 Br24]'
_cell_volume [1785.0743]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Nd Nd2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2382 1
] | 4.239 | 0.0 | 0.6321 | 0.0 |
MP | Ce2Te7Br2O17 | data_[Ce4Te14Br4O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.9358]
_cell_length_b [5.5069]
_cell_length_c [20.6187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ce2Te7Br2O17]
_chemical_formula_sum '[Ce4 Te14 Br4 O34]'
_cell_volume [1051.5933]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.4955 0.1354 0.0915 1
Te Te1 4 0.1740 0.0179 0.7438 1
Te Te2 4 0.2146 0.3965 0.5894 1
Te Te3 4 0.2368 0.3258 0.9203 1
Te Te4 2 0.5000 0.4402 0.2500 1
Br Br5 4 0.0301 0.1670 0.4210 1
O O6 4 0.2245 0.2774 0.6979 1
O O7 4 0.2769 0.4041 0.0226 1
O O8 4 0.2876 0.1214 0.8371 1
O O9 4 0.3431 0.3644 0.1502 1
O O10 4 0.3600 0.1622 0.5995 1
O O11 4 0.3623 0.4288 0.4111 1
O O12 4 0.3860 0.0991 0.9676 1
O O13 4 0.4012 0.2108 0.2860 1
O O14 2 0.0000 0.1892 0.7500 1
] | 1.201 | 0.0 | 0.3492 | 0.0 |
MP | LiH6BrO7 | data_[Li2H12Br2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [7.8985]
_cell_length_b [7.8985]
_cell_length_c [5.6974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LiH6BrO7]
_chemical_formula_sum '[Li2 H12 Br2 O14]'
_cell_volume [307.8171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.2066 1
H H1 12 0.0640 0.3258 0.4487 1
Br Br2 2 0.3333 0.6667 0.0022 1
O O3 6 0.1058 0.5529 0.9021 1
O O4 6 0.1194 0.2389 0.4537 1
O O5 2 0.3333 0.6667 0.2909 1
] | 3.123 | 0.006 | 0.5578 | 0.0101 |
MP | Ca3(SbN2)2 | data_[Ca12Sb8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8418]
_cell_length_b [12.1560]
_cell_length_c [5.1957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3(SbN2)2]
_chemical_formula_sum '[Ca12 Sb8 N16]'
_cell_volume [674.5761]
_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 8 0.1074 0.0951 0.5602 1
Ca Ca1 4 0.0000 0.3278 0.2500 1
Sb Sb2 8 0.1933 0.4026 0.8397 1
N N3 8 0.1134 0.1063 0.0749 1
N N4 8 0.1706 0.4297 0.4352 1
] | 1.542 | 0.154 | 0.3994 | 0.1286 |
MP | Gd2O3 | data_[Gd2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.8392]
_cell_length_b [3.8392]
_cell_length_c [5.6375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Gd2O3]
_chemical_formula_sum '[Gd2 O3]'
_cell_volume [83.0921]
_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
[
Gd Gd0 2 0.0000 0.5000 0.2149 1
O O1 1 0.0000 0.0000 0.0000 1
O O2 1 0.0000 0.0000 0.5000 1
O O3 1 0.5000 0.5000 0.0000 1
] | 1.325 | 0.207 | 0.3685 | 0.16 |
MP | LiFe3O4 | data_[Li1Fe3O4]
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 [P-1]
_cell_length_a [3.0619]
_cell_length_b [5.1763]
_cell_length_c [5.2106]
_cell_angle_alpha [72.8482]
_cell_angle_beta [89.3829]
_cell_angle_gamma [89.9756]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFe3O4]
_chemical_formula_sum '[Li1 Fe3 O4]'
_cell_volume [78.9075]
_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 0.5000 0.5000 0.0000 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
Fe Fe2 1 0.0000 0.5000 0.5000 1
Fe Fe3 1 0.5000 0.0000 0.5000 1
O O4 2 0.0060 0.7579 0.7465 1
O O5 2 0.4893 0.7637 0.2239 1
] | 1.017 | 0.039 | 0.3179 | 0.0447 |
MP | NaBi3(IO2)2 | data_[Na2Bi6I4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.7110]
_cell_length_b [5.7149]
_cell_length_c [13.4856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [NaBi3(IO2)2]
_chemical_formula_sum '[Na2 Bi6 I4 O8]'
_cell_volume [440.1432]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.5000 0.0000 0.6617 1
Bi Bi1 2 0.0000 0.0000 0.1668 1
Bi Bi2 2 0.0000 0.0000 0.8316 1
Bi Bi3 2 0.5000 0.0000 0.3324 1
I I4 2 0.0000 0.0000 0.5026 1
I I5 2 0.5000 0.0000 0.9975 1
O O6 8 0.2419 0.2413 0.2519 1
] | 1.893 | 0.0 | 0.4431 | 0.0 |
MP | Mn4P4O13 | data_[Mn16P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [6.7224]
_cell_length_b [7.4770]
_cell_length_c [20.7228]
_cell_angle_alpha [92.9901]
_cell_angle_beta [97.7018]
_cell_angle_gamma [99.4523]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn4P4O13]
_chemical_formula_sum '[Mn16 P16 O52]'
_cell_volume [1015.2564]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0017 0.0137 0.2042 1
Mn Mn1 2 0.1203 0.8757 0.9557 1
Mn Mn2 2 0.1425 0.8733 0.5484 1
Mn Mn3 2 0.2315 0.7504 0.7020 1
Mn Mn4 2 0.2471 0.7366 0.2955 1
Mn Mn5 2 0.3778 0.6388 0.4543 1
Mn Mn6 2 0.3875 0.6166 0.0490 1
Mn Mn7 2 0.4828 0.5017 0.2020 1
P P8 2 0.0379 0.5368 0.8330 1
P P9 2 0.0895 0.3369 0.9154 1
P P10 2 0.1444 0.4394 0.5684 1
P P11 2 0.2308 0.1856 0.6815 1
P P12 2 0.2882 0.2890 0.3329 1
P P13 2 0.3377 0.0864 0.4169 1
P P14 2 0.3948 0.1883 0.0671 1
P P15 2 0.4794 0.9350 0.1810 1
O O16 2 0.0307 0.7283 0.8649 1
O O17 2 0.0523 0.1856 0.7210 1
O O18 2 0.0622 0.6556 0.4688 1
O O19 2 0.0817 0.2102 0.2901 1
O O20 2 0.0869 0.6713 0.0431 1
O O21 2 0.0946 0.1451 0.8844 1
O O22 2 0.1382 0.6245 0.6033 1
O O23 2 0.1625 0.0768 0.4592 1
O O24 2 0.1692 0.5380 0.2102 1
O O25 2 0.1871 0.3119 0.6248 1
O O26 2 0.1886 0.1009 0.0274 1
O O27 2 0.2129 0.5502 0.7904 1
O O28 2 0.2368 0.9998 0.6470 1
O O29 2 0.2807 0.4809 0.3637 1
O O30 2 0.2954 0.4216 0.9564 1
O O31 2 0.3010 0.9366 0.2204 1
O O32 2 0.3148 0.9674 0.7820 1
O O33 2 0.3234 0.4400 0.5292 1
O O34 2 0.3449 0.8943 0.3862 1
O O35 2 0.3864 0.3724 0.1017 1
O O36 2 0.4283 0.8099 0.9733 1
O O37 2 0.4339 0.0585 0.1227 1
O O38 2 0.4373 0.2805 0.7185 1
O O39 2 0.4558 0.8355 0.5401 1
O O40 2 0.4634 0.2988 0.2907 1
O O41 2 0.4859 0.7492 0.1474 1
] | 3.671 | 0.04 | 0.5968 | 0.0456 |
MP | Li5SiP3 | data_[Li20Si4P12]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.8087]
_cell_length_b [5.9195]
_cell_length_c [8.6164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li5SiP3]
_chemical_formula_sum '[Li20 Si4 P12]'
_cell_volume [615.9990]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1603 0.2448 0.5820 1
Li Li1 4 0.1743 0.2598 0.0783 1
Li Li2 4 0.3234 0.2355 0.4084 1
Li Li3 4 0.3441 0.2586 0.9210 1
Li Li4 4 0.4986 0.2840 0.2722 1
Si Si5 4 0.4997 0.1772 0.6956 1
P P6 4 0.0002 0.0358 0.0385 1
P P7 4 0.1566 0.4887 0.3256 1
P P8 4 0.3420 0.0139 0.6722 1
] | 1.316 | 0.0 | 0.3671 | 0.0 |
MP | LiV3O3F7 | data_[Li2V6O6F14]
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 [7.4242]
_cell_length_b [7.4281]
_cell_length_c [8.4347]
_cell_angle_alpha [77.7353]
_cell_angle_beta [63.9448]
_cell_angle_gamma [60.6416]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV3O3F7]
_chemical_formula_sum '[Li2 V6 O6 F14]'
_cell_volume [364.2094]
_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 0.0630 0.9988 0.0003 1
Li Li1 1 0.8286 0.4852 0.4998 1
V V2 1 0.2508 0.5183 0.4987 1
V V3 1 0.2618 0.9930 0.5154 1
V V4 1 0.5083 0.5188 0.9836 1
V V5 1 0.5145 0.9795 0.0002 1
V V6 1 0.7681 0.0080 0.4841 1
V V7 1 0.9779 0.4980 0.0164 1
O O8 1 0.3039 0.7120 0.5012 1
O O9 1 0.4074 0.7821 0.9967 1
O O10 1 0.5168 0.9333 0.5032 1
O O11 1 0.7562 0.4300 0.9983 1
O O12 1 0.7625 0.7902 0.0046 1
O O13 1 0.9524 0.0677 0.4970 1
F F14 1 0.0992 0.0067 0.7616 1
F F15 1 0.1206 0.4899 0.7530 1
F F16 1 0.1425 0.3034 0.5088 1
F F17 1 0.1888 0.1931 0.0033 1
F F18 1 0.2031 0.5805 0.0015 1
F F19 1 0.3497 0.0167 0.2535 1
F F20 1 0.3590 0.4905 0.2451 1
F F21 1 0.5374 0.2949 0.4882 1
F F22 1 0.5507 0.2232 0.9936 1
F F23 1 0.6050 0.0051 0.7465 1
F F24 1 0.6141 0.4980 0.7412 1
F F25 1 0.8629 0.4934 0.2647 1
F F26 1 0.8661 0.9910 0.2385 1
F F27 1 0.9422 0.6988 0.5007 1
] | 1.215 | 0.026 | 0.3515 | 0.0325 |
MP | Li4Cr3Ni2Sn3O16 | data_[Li8Cr6Ni4Sn6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4871]
_cell_length_b [6.0520]
_cell_length_c [9.7223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9039]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Cr3Ni2Sn3O16]
_chemical_formula_sum '[Li8 Cr6 Ni4 Sn6 O32]'
_cell_volume [616.9766]
_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 0.0107 0.0000 0.5015 1
Li Li1 2 0.0111 0.0000 0.9948 1
Li Li2 2 0.1634 0.5000 0.3950 1
Li Li3 2 0.3277 0.0000 0.8878 1
Cr Cr4 4 0.0822 0.2533 0.7136 1
Cr Cr5 2 0.1670 0.0000 0.2127 1
Ni Ni6 2 0.1673 0.5000 0.9856 1
Ni Ni7 2 0.3320 0.0000 0.4896 1
Sn Sn8 4 0.4134 0.2466 0.2158 1
Sn Sn9 2 0.3285 0.5000 0.7151 1
O O10 4 0.0882 0.2324 0.1072 1
O O11 4 0.2321 0.2717 0.8348 1
O O12 4 0.2504 0.2155 0.3346 1
O O13 4 0.4278 0.2566 0.6028 1
O O14 2 0.0049 0.0000 0.8128 1
O O15 2 0.0072 0.0000 0.3187 1
O O16 2 0.0200 0.5000 0.8238 1
O O17 2 0.1590 0.5000 0.6025 1
O O18 2 0.1599 0.0000 0.6173 1
O O19 2 0.3263 0.0000 0.0972 1
O O20 2 0.3432 0.5000 0.0928 1
O O21 2 0.4826 0.0000 0.3430 1
] | 0.841 | 0.081 | 0.2844 | 0.079 |
MP | KNa2Tb(SiO3)8 | data_[K4Na8Tb4Si32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
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 [24.1861]
_cell_length_b [14.2420]
_cell_length_c [6.6489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KNa2Tb(SiO3)8]
_chemical_formula_sum '[K4 Na8 Tb4 Si32 O96]'
_cell_volume [2290.2153]
_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 0.2500 0.2500 0.0000 1
Na Na1 4 0.0000 0.1089 0.5000 1
Na Na2 4 0.0000 0.2567 0.0000 1
Tb Tb3 2 0.0000 0.0000 0.0000 1
Tb Tb4 2 0.0000 0.5000 0.0000 1
Si Si5 8 0.1105 0.1400 0.2350 1
Si Si6 8 0.1130 0.3631 0.2330 1
Si Si7 4 0.1095 0.5000 0.6013 1
Si Si8 4 0.1119 0.0000 0.6001 1
Si Si9 4 0.1821 0.0000 0.9866 1
Si Si10 4 0.1843 0.5000 0.9853 1
O O11 8 0.0327 0.2615 0.6166 1
O O12 8 0.0490 0.1192 0.1511 1
O O13 8 0.0548 0.3817 0.1243 1
O O14 8 0.1180 0.0945 0.4605 1
O O15 8 0.1184 0.4067 0.4589 1
O O16 8 0.1275 0.2504 0.2496 1
O O17 8 0.1595 0.0962 0.0896 1
O O18 8 0.1665 0.4035 0.1012 1
O O19 8 0.2299 0.2599 0.5531 1
O O20 4 0.0000 0.3110 0.5000 1
O O21 4 0.0526 0.0000 0.7101 1
O O22 4 0.0531 0.5000 0.7237 1
O O23 4 0.1641 0.5000 0.7536 1
O O24 4 0.1663 0.0000 0.7493 1
O O25 4 0.2484 0.0000 0.0140 1
] | 0.059 | 0.409 | 0.0429 | 0.2586 |
MP | P2W2O11 | data_[P8W8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.1691]
_cell_length_b [6.3186]
_cell_length_c [8.1693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [P2W2O11]
_chemical_formula_sum '[P8 W8 O44]'
_cell_volume [834.6278]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0848 0.7500 0.9120 1
P P1 4 0.2434 0.2500 0.0062 1
W W2 4 0.0623 0.2500 0.7697 1
W W3 4 0.1992 0.2500 0.4125 1
O O4 8 0.0688 0.5561 0.7985 1
O O5 8 0.2109 0.5563 0.4292 1
O O6 4 0.0086 0.7500 0.3865 1
O O7 4 0.0189 0.7500 0.0475 1
O O8 4 0.1059 0.2500 0.3129 1
O O9 4 0.1525 0.2500 0.9662 1
O O10 4 0.1580 0.2500 0.6313 1
O O11 4 0.1710 0.7500 0.9855 1
O O12 4 0.2405 0.7500 0.6924 1
] | 3.14 | 0.0 | 0.5591 | 0.0 |
MP | Ta3SBr7 | data_[Ta6S2Br14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.4089]
_cell_length_b [7.1640]
_cell_length_c [9.2727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ta3SBr7]
_chemical_formula_sum '[Ta6 S2 Br14]'
_cell_volume [619.0900]
_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 0.0537 0.2990 0.3871 1
Ta Ta1 2 0.3527 0.0000 0.3870 1
S S2 2 0.3632 0.0000 0.1364 1
Br Br3 4 0.0243 0.2485 0.6333 1
Br Br4 4 0.1366 0.2523 0.1825 1
Br Br5 2 0.2519 0.0000 0.5865 1
Br Br6 2 0.2759 0.5000 0.6336 1
Br Br7 2 0.3844 0.5000 0.1822 1
] | 0.813 | 0.005 | 0.2787 | 0.0088 |
MP | K3RhCl6 | data_[K12Rh4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rh 2.2800 1.3500 0.7450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.7353]
_cell_length_b [7.5682]
_cell_length_c [12.1416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3RhCl6]
_chemical_formula_sum '[K12 Rh4 Cl24]'
_cell_volume [1110.9382]
_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 0.1809 0.0646 0.3873 1
K K1 4 0.1822 0.5700 0.2341 1
K K2 4 0.4011 0.0325 0.1405 1
Rh Rh3 2 0.0000 0.0000 0.0000 1
Rh Rh4 2 0.5000 0.0000 0.5000 1
Cl Cl5 4 0.0005 0.1290 0.8216 1
Cl Cl6 4 0.1389 0.2049 0.1017 1
Cl Cl7 4 0.1468 0.6916 0.4953 1
Cl Cl8 4 0.3770 0.6879 0.8624 1
Cl Cl9 4 0.3845 0.0012 0.6202 1
Cl Cl10 4 0.4063 0.2444 0.9005 1
] | 1.674 | 0.0 | 0.4166 | 0.0 |
MP | CdI2 | data_[Cd3I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3324]
_cell_length_b [4.3324]
_cell_length_c [22.1608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd3 I6]'
_cell_volume [360.2202]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.3333 0.6667 0.6669 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
I I2 2 0.0000 0.0000 0.2552 1
I I3 2 0.3333 0.6667 0.0779 1
I I4 2 0.3333 0.6667 0.4111 1
] | 2.322 | 0.0 | 0.4886 | 0.0 |
MP | Bi17P5Pb5O43 | data_[Bi34P10Pb10O86]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [16.0686]
_cell_length_b [16.9094]
_cell_length_c [11.6534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.1421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Bi17P5Pb5O43]
_chemical_formula_sum '[Bi34 P10 Pb10 O86]'
_cell_volume [2310.3632]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0121 0.3384 0.6700 1
Bi Bi1 4 0.1738 0.1705 0.6678 1
Bi Bi2 4 0.1760 0.1678 0.3360 1
Bi Bi3 4 0.3387 0.3256 0.9770 1
Bi Bi4 4 0.3516 0.3219 0.3344 1
Bi Bi5 4 0.4949 0.1481 0.3253 1
Bi Bi6 2 0.0002 0.0000 0.9870 1
Bi Bi7 2 0.0238 0.0000 0.7037 1
Bi Bi8 2 0.1642 0.5000 0.3321 1
Bi Bi9 2 0.1703 0.5000 0.9773 1
Bi Bi10 2 0.3286 0.0000 0.6497 1
P P11 4 0.0037 0.3489 0.0228 1
P P12 4 0.3281 0.3446 0.6432 1
P P13 2 0.0048 0.0000 0.3571 1
Pb Pb14 4 0.1672 0.1677 0.0077 1
Pb Pb15 2 0.1589 0.5000 0.6403 1
Pb Pb16 2 0.3182 0.0000 0.3080 1
Pb Pb17 2 0.3311 0.0000 0.9945 1
O O18 4 0.0040 0.0753 0.4362 1
O O19 4 0.0099 0.2422 0.5129 1
O O20 4 0.0103 0.4080 0.5132 1
O O21 4 0.0325 0.4065 0.1550 1
O O22 4 0.1002 0.3549 0.0240 1
O O23 4 0.1200 0.0905 0.1527 1
O O24 4 0.1517 0.0884 0.7881 1
O O25 4 0.1871 0.4088 0.8627 1
O O26 4 0.1968 0.2482 0.8346 1
O O27 4 0.2215 0.3956 0.5044 1
O O28 4 0.2735 0.2079 0.2888 1
O O29 4 0.2902 0.2979 0.7156 1
O O30 4 0.3235 0.0980 0.5220 1
O O31 4 0.3329 0.0926 0.1550 1
O O32 4 0.3623 0.2900 0.5742 1
O O33 4 0.3640 0.2745 0.1732 1
O O34 4 0.3863 0.1232 0.8650 1
O O35 4 0.4271 0.4023 0.7670 1
O O36 4 0.4955 0.2346 0.0714 1
O O37 2 0.0005 0.5000 0.7510 1
O O38 2 0.0461 0.5000 0.3554 1
O O39 2 0.1129 0.0000 0.9497 1
O O40 2 0.1173 0.0000 0.3917 1
O O41 2 0.3988 0.5000 0.1769 1
] | 2.557 | 0.027 | 0.5108 | 0.0335 |
MP | YNb2NO5 | data_[Y4Nb8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3057]
_cell_length_b [5.7967]
_cell_length_c [15.0284]
_cell_angle_alpha [89.7265]
_cell_angle_beta [89.7233]
_cell_angle_gamma [89.7259]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YNb2NO5]
_chemical_formula_sum '[Y4 Nb8 N4 O20]'
_cell_volume [462.1921]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.2522 0.7263 0.0020 1
Y Y1 1 0.2559 0.2120 0.5013 1
Y Y2 1 0.7545 0.7601 0.4994 1
Y Y3 1 0.7563 0.2864 0.0023 1
Nb Nb4 1 0.2021 0.6868 0.3309 1
Nb Nb5 1 0.2055 0.1861 0.1691 1
Nb Nb6 1 0.2905 0.6842 0.6726 1
Nb Nb7 1 0.3011 0.1920 0.8397 1
Nb Nb8 1 0.6893 0.8239 0.1703 1
Nb Nb9 1 0.7204 0.3167 0.3410 1
Nb Nb10 1 0.8043 0.3027 0.6651 1
Nb Nb11 1 0.8043 0.8146 0.8299 1
N N12 1 0.1056 0.8668 0.7529 1
N N13 1 0.3717 0.8750 0.2395 1
N N14 1 0.4089 0.4065 0.9179 1
N N15 1 0.9950 0.4250 0.4064 1
O O16 1 0.0110 0.5581 0.5940 1
O O17 1 0.0878 0.9021 0.4157 1
O O18 1 0.0904 0.4141 0.0874 1
O O19 1 0.1257 0.3685 0.7388 1
O O20 1 0.3678 0.3740 0.2562 1
O O21 1 0.4137 0.8880 0.5822 1
O O22 1 0.4890 0.0810 0.0909 1
O O23 1 0.4963 0.5704 0.4032 1
O O24 1 0.4966 0.9239 0.9021 1
O O25 1 0.5229 0.4141 0.5923 1
O O26 1 0.5893 0.0884 0.4184 1
O O27 1 0.5914 0.6046 0.0858 1
O O28 1 0.6194 0.6264 0.7415 1
O O29 1 0.6281 0.1328 0.7571 1
O O30 1 0.8735 0.1355 0.2412 1
O O31 1 0.8760 0.6382 0.2567 1
O O32 1 0.9147 0.6058 0.9167 1
O O33 1 0.9156 0.0818 0.5837 1
O O34 1 0.9829 0.9472 0.0922 1
O O35 1 0.9903 0.0801 0.9039 1
] | 2.524 | 0.064 | 0.5078 | 0.0659 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.