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 | Li2FeO2 | data_[Li4Fe2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3352]
_cell_length_b [3.3193]
_cell_length_c [5.2622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2FeO2]
_chemical_formula_sum '[Li4 Fe2 O4]'
_cell_volume [93.0654]
_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 0.1686 0.5000 0.8647 1
Fe Fe1 2 0.0000 0.0000 0.5000 1
O O2 4 0.1823 0.5000 0.2557 1
] | 3.141 | 0.044 | 0.5592 | 0.0492 |
MP | Li2H10C8O7F18 | data_[Li8H40C32O28F72]
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
C 2.5500 0.7000 0.3000
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 [7.4826]
_cell_length_b [23.2460]
_cell_length_c [12.1265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2H10C8O7F18]
_chemical_formula_sum '[Li8 H40 C32 O28 F72]'
_cell_volume [2106.6741]
_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 0.1716 0.5766 0.0789 1
Li Li1 4 0.3366 0.0525 0.6294 1
H H2 4 0.0225 0.1051 0.6030 1
H H3 4 0.0343 0.0035 0.6954 1
H H4 4 0.0483 0.1535 0.5137 1
H H5 4 0.0677 0.0555 0.2790 1
H H6 4 0.1592 0.0162 0.4490 1
H H7 4 0.3432 0.5116 0.9439 1
H H8 4 0.4334 0.5009 0.7366 1
H H9 4 0.4442 0.6375 0.8986 1
H H10 4 0.4771 0.5463 0.1831 1
H H11 4 0.4914 0.6158 0.0185 1
C C12 4 0.0959 0.5993 0.6587 1
C C13 4 0.1083 0.0928 0.8162 1
C C14 4 0.1970 0.1544 0.8200 1
C C15 4 0.2036 0.0552 0.9100 1
C C16 4 0.3242 0.7113 0.1625 1
C C17 4 0.3326 0.6442 0.3294 1
C C18 4 0.3770 0.1687 0.2636 1
C C19 4 0.4167 0.6561 0.2150 1
O O20 4 0.0126 0.0340 0.3375 1
O O21 4 0.0197 0.6190 0.9718 1
O O22 4 0.1237 0.0680 0.7152 1
O O23 4 0.2540 0.5023 0.9982 1
O O24 4 0.3933 0.6101 0.1460 1
O O25 4 0.4757 0.1116 0.5599 1
O O26 4 0.4874 0.0045 0.3107 1
F F27 4 0.0991 0.1917 0.7552 1
F F28 4 0.1273 0.6337 0.5718 1
F F29 4 0.1424 0.7054 0.1580 1
F F30 4 0.1583 0.5010 0.3966 1
F F31 4 0.1598 0.6263 0.3136 1
F F32 4 0.1613 0.0713 0.0132 1
F F33 4 0.1688 0.5465 0.6384 1
F F34 4 0.1888 0.6209 0.7486 1
F F35 4 0.2145 0.1772 0.9230 1
F F36 4 0.2891 0.1186 0.2360 1
F F37 4 0.3045 0.1884 0.3573 1
F F38 4 0.3326 0.6906 0.3970 1
F F39 4 0.3379 0.2071 0.1822 1
F F40 4 0.3631 0.1517 0.7795 1
F F41 4 0.3646 0.7396 0.7190 1
F F42 4 0.3733 0.7185 0.0573 1
F F43 4 0.3853 0.0583 0.9057 1
F F44 4 0.4240 0.6011 0.3836 1
] | 5.488 | 0.194 | 0.6965 | 0.1526 |
MP | Tb2MgSe4 | data_[Tb8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.1971]
_cell_length_b [4.0340]
_cell_length_c [14.2529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tb2MgSe4]
_chemical_formula_sum '[Tb8 Mg4 Se16]'
_cell_volume [758.7837]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.1168 0.2500 0.9274 1
Tb Tb1 4 0.1404 0.2500 0.2973 1
Mg Mg2 4 0.1094 0.7500 0.5437 1
Se Se3 4 0.0064 0.7500 0.3831 1
Se Se4 4 0.0285 0.2500 0.1182 1
Se Se5 4 0.2229 0.2500 0.7539 1
Se Se6 4 0.2375 0.2500 0.4862 1
] | 1.575 | 0.06 | 0.4038 | 0.0626 |
MP | TlF | data_[Tl4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [6.3162]
_cell_length_b [5.4162]
_cell_length_c [5.4749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [TlF]
_chemical_formula_sum '[Tl4 F4]'
_cell_volume [187.2957]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2535 0.2500 0.2202 1
F F1 4 0.3526 0.2500 0.6978 1
] | 3.143 | 0.006 | 0.5593 | 0.0101 |
MP | NaTaCl6 | data_[Na4Ta4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6946]
_cell_length_b [7.1035]
_cell_length_c [19.8076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaTaCl6]
_chemical_formula_sum '[Na4 Ta4 Cl24]'
_cell_volume [941.8901]
_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 0.2135 0.1892 0.2525 1
Ta Ta1 4 0.2566 0.7174 0.6175 1
Cl Cl2 4 0.0322 0.0430 0.8419 1
Cl Cl3 4 0.0838 0.5041 0.1577 1
Cl Cl4 4 0.1168 0.7472 0.0122 1
Cl Cl5 4 0.3843 0.6812 0.7352 1
Cl Cl6 4 0.4057 0.0679 0.0920 1
Cl Cl7 4 0.4625 0.1047 0.4053 1
] | 2.929 | 0.0 | 0.5426 | 0.0 |
MP | KPr(PO3)4 | data_[K2Pr2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
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 [7.3973]
_cell_length_b [8.5999]
_cell_length_c [8.1496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KPr(PO3)4]
_chemical_formula_sum '[K2 Pr2 P8 O24]'
_cell_volume [518.1459]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2278 0.1855 0.2804 1
Pr Pr1 2 0.2650 0.8806 0.7579 1
P P2 2 0.0655 0.2567 0.9012 1
P P3 2 0.1223 0.6279 0.3951 1
P P4 2 0.3965 0.4582 0.8953 1
P P5 2 0.4992 0.2333 0.6198 1
O O6 2 0.0384 0.4747 0.3492 1
O O7 2 0.0429 0.7626 0.2737 1
O O8 2 0.0640 0.7892 0.9650 1
O O9 2 0.1115 0.6860 0.5678 1
O O10 2 0.1820 0.1155 0.9257 1
O O11 2 0.1867 0.4102 0.8733 1
O O12 2 0.3303 0.6210 0.3429 1
O O13 2 0.3329 0.1329 0.6141 1
O O14 2 0.4133 0.6178 0.8243 1
O O15 2 0.4627 0.4277 0.0687 1
O O16 2 0.4692 0.8327 0.5280 1
O O17 2 0.4929 0.8372 0.2163 1
] | 5.396 | 0.0 | 0.6923 | 0.0 |
MP | Na4Al3Si3B(HO3)4 | data_[Na8Al6Si6B2H8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.9872]
_cell_length_b [8.9872]
_cell_length_c [8.9872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Na4Al3Si3B(HO3)4]
_chemical_formula_sum '[Na8 Al6 Si6 B2 H8 O24]'
_cell_volume [725.9054]
_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 0.1787 0.1787 0.1787 1
Al Al1 6 0.0000 0.5000 0.2500 1
Si Si2 6 0.0000 0.2500 0.5000 1
B B3 2 0.0000 0.0000 0.0000 1
H H4 8 0.0792 0.0792 0.9208 1
O O5 24 0.0618 0.3504 0.6396 1
] | 4.949 | 0.0 | 0.6706 | 0.0 |
MP | Na2Mn2Fe(PO4)3 | data_[Na8Mn8Fe4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
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 [C2]
_cell_length_a [12.1417]
_cell_length_b [12.7642]
_cell_length_c [6.6091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3328]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2Mn2Fe(PO4)3]
_chemical_formula_sum '[Na8 Mn8 Fe4 P12 O48]'
_cell_volume [933.2819]
_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 0.0001 0.5002 0.7491 1
Na Na1 2 0.0000 0.0213 0.0000 1
Na Na2 2 0.0000 0.9829 0.5000 1
Mn Mn3 4 0.2207 0.1543 0.3903 1
Mn Mn4 2 0.0000 0.2686 0.5000 1
Mn Mn5 2 0.0000 0.7286 0.0000 1
Fe Fe6 4 0.2222 0.8413 0.8849 1
P P7 4 0.2349 0.8917 0.3772 1
P P8 4 0.2366 0.1081 0.8775 1
P P9 2 0.0000 0.2867 0.0000 1
P P10 2 0.0000 0.7152 0.5000 1
O O11 4 0.0385 0.2172 0.2101 1
O O12 4 0.0488 0.7887 0.7129 1
O O13 4 0.0939 0.6430 0.4755 1
O O14 4 0.1014 0.3625 0.0014 1
O O15 4 0.1291 0.5971 0.0785 1
O O16 4 0.1304 0.4040 0.5742 1
O O17 4 0.1579 0.1597 0.6506 1
O O18 4 0.1643 0.9951 0.3534 1
O O19 4 0.1688 0.8320 0.1472 1
O O20 4 0.1783 0.9972 0.8741 1
O O21 4 0.2235 0.8278 0.5695 1
O O22 4 0.2279 0.1784 0.0645 1
] | 1.107 | 0.007 | 0.3337 | 0.0115 |
MP | Cu2WO4 | data_[Cu8W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9460]
_cell_length_b [8.0099]
_cell_length_c [8.3008]
_cell_angle_alpha [110.1781]
_cell_angle_beta [96.0925]
_cell_angle_gamma [93.2606]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu2WO4]
_chemical_formula_sum '[Cu8 W4 O16]'
_cell_volume [367.1273]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.0820 0.2551 0.5061 1
Cu Cu1 1 0.0915 0.2489 0.9981 1
Cu Cu2 1 0.2322 0.6157 0.0516 1
Cu Cu3 1 0.2425 0.4871 0.3404 1
Cu Cu4 1 0.2907 0.9565 0.3938 1
Cu Cu5 1 0.8544 0.5667 0.6105 1
Cu Cu6 1 0.9303 0.0031 0.6481 1
Cu Cu7 1 0.9495 0.8784 0.9390 1
W W8 1 0.4244 0.8896 0.7659 1
W W9 1 0.5826 0.3246 0.8213 1
W W10 1 0.5989 0.1713 0.1743 1
W W11 1 0.7561 0.6079 0.2303 1
O O12 1 0.2083 0.9152 0.5904 1
O O13 1 0.2126 0.7874 0.8605 1
O O14 1 0.3368 0.3222 0.6714 1
O O15 1 0.3689 0.0631 0.2395 1
O O16 1 0.3802 0.1693 0.9435 1
O O17 1 0.5208 0.5419 0.0104 1
O O18 1 0.5292 0.4197 0.2819 1
O O19 1 0.5614 0.7009 0.6509 1
O O20 1 0.6256 0.7968 0.3487 1
O O21 1 0.6460 0.0752 0.7084 1
O O22 1 0.6638 0.9559 0.9841 1
O O23 1 0.8003 0.3233 0.0504 1
O O24 1 0.8118 0.4305 0.7535 1
O O25 1 0.8394 0.1785 0.3301 1
O O26 1 0.9680 0.5770 0.4048 1
O O27 1 0.9700 0.7061 0.1335 1
] | 1.337 | 0.084 | 0.3703 | 0.0813 |
MP | Li2MnFe(PO4)2 | data_[Li12Mn6Fe6P12O48]
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
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 [Pm]
_cell_length_a [10.5063]
_cell_length_b [6.1304]
_cell_length_c [14.2962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li2MnFe(PO4)2]
_chemical_formula_sum '[Li12 Mn6 Fe6 P12 O48]'
_cell_volume [920.7848]
_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 2 0.0002 0.2509 0.6666 1
Li Li1 2 0.0005 0.2509 0.3333 1
Li Li2 2 0.0007 0.2513 0.9999 1
Li Li3 2 0.4997 0.2510 0.8334 1
Li Li4 2 0.4998 0.2513 0.1668 1
Li Li5 2 0.5000 0.2511 0.4999 1
Mn Mn6 1 0.2185 0.0000 0.5084 1
Mn Mn7 1 0.2187 0.0000 0.8418 1
Mn Mn8 1 0.7183 0.0000 0.3249 1
Mn Mn9 1 0.7184 0.0000 0.9917 1
Mn Mn10 1 0.7187 0.0000 0.6582 1
Mn Mn11 1 0.7812 0.5000 0.8251 1
Fe Fe12 1 0.2183 0.0000 0.1745 1
Fe Fe13 1 0.2814 0.5000 0.0093 1
Fe Fe14 1 0.2815 0.5000 0.3421 1
Fe Fe15 1 0.2815 0.5000 0.6756 1
Fe Fe16 1 0.7816 0.5000 0.4911 1
Fe Fe17 1 0.7818 0.5000 0.1580 1
P P18 1 0.0935 0.5000 0.5293 1
P P19 1 0.0940 0.5000 0.1953 1
P P20 1 0.0944 0.5000 0.8626 1
P P21 1 0.4057 0.0000 0.3610 1
P P22 1 0.4060 0.0000 0.0288 1
P P23 1 0.4068 0.0000 0.6949 1
P P24 1 0.5922 0.5000 0.9716 1
P P25 1 0.5927 0.5000 0.6369 1
P P26 1 0.5935 0.5000 0.3042 1
P P27 1 0.9069 0.0000 0.4719 1
P P28 1 0.9077 0.0000 0.8042 1
P P29 1 0.9078 0.0000 0.1390 1
O O30 2 0.1629 0.2990 0.5745 1
O O31 2 0.1637 0.2973 0.2399 1
O O32 2 0.1638 0.2988 0.9079 1
O O33 2 0.3356 0.2026 0.0728 1
O O34 2 0.3362 0.2030 0.4049 1
O O35 2 0.3366 0.2028 0.7383 1
O O36 2 0.6616 0.2987 0.9268 1
O O37 2 0.6628 0.2991 0.5921 1
O O38 2 0.6630 0.2991 0.2587 1
O O39 2 0.8363 0.2029 0.4283 1
O O40 2 0.8376 0.2014 0.7601 1
O O41 2 0.8376 0.2026 0.0949 1
O O42 1 0.0430 0.0000 0.4293 1
O O43 1 0.0443 0.0000 0.7629 1
O O44 1 0.0449 0.0000 0.0976 1
O O45 1 0.0971 0.5000 0.7553 1
O O46 1 0.0972 0.5000 0.0878 1
O O47 1 0.0973 0.5000 0.4213 1
O O48 1 0.4023 0.0000 0.2532 1
O O49 1 0.4042 0.0000 0.9216 1
O O50 1 0.4049 0.0000 0.5874 1
O O51 1 0.4546 0.5000 0.9311 1
O O52 1 0.4549 0.5000 0.5967 1
O O53 1 0.4554 0.5000 0.2641 1
O O54 1 0.5424 0.0000 0.4029 1
O O55 1 0.5427 0.0000 0.0710 1
O O56 1 0.5433 0.0000 0.7375 1
O O57 1 0.5961 0.5000 0.7445 1
O O58 1 0.5969 0.5000 0.0793 1
O O59 1 0.5975 0.5000 0.4117 1
O O60 1 0.9045 0.0000 0.2463 1
O O61 1 0.9046 0.0000 0.9121 1
O O62 1 0.9050 0.0000 0.5791 1
O O63 1 0.9554 0.5000 0.5691 1
O O64 1 0.9564 0.5000 0.2359 1
O O65 1 0.9568 0.5000 0.9036 1
] | 3.017 | 0.003 | 0.5496 | 0.0058 |
MP | PrGaO3 | data_[Pr4Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6095]
_cell_length_b [7.8372]
_cell_length_c [5.5086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrGaO3]
_chemical_formula_sum '[Pr4 Ga4 O12]'
_cell_volume [242.1774]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0463 0.2500 0.9884 1
Ga Ga1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2106 0.5444 0.2120 1
O O3 4 0.0195 0.7500 0.5824 1
] | 3.391 | 0.029 | 0.5775 | 0.0354 |
MP | LiFe2(BO3)2 | data_[Li2Fe4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2450]
_cell_length_b [5.2797]
_cell_length_c [10.1359]
_cell_angle_alpha [91.3710]
_cell_angle_beta [90.0431]
_cell_angle_gamma [119.5776]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe2(BO3)2]
_chemical_formula_sum '[Li2 Fe4 B4 O12]'
_cell_volume [244.0118]
_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 0.3312 0.3486 0.8435 1
Li Li1 1 0.6646 0.6606 0.1219 1
Fe Fe2 1 0.0030 0.3272 0.1205 1
Fe Fe3 1 0.3228 0.9794 0.6211 1
Fe Fe4 1 0.6681 0.0120 0.3679 1
Fe Fe5 1 0.9935 0.6791 0.8731 1
B B6 1 0.3327 0.9978 0.1205 1
B B7 1 0.6680 0.0059 0.8709 1
B B8 1 0.9914 0.3255 0.6237 1
B B9 1 0.9979 0.6670 0.3677 1
O O10 1 0.0141 0.5908 0.6605 1
O O11 1 0.0769 0.7402 0.0846 1
O O12 1 0.2176 0.2732 0.6467 1
O O13 1 0.2640 0.8858 0.4236 1
O O14 1 0.3529 0.2647 0.1095 1
O O15 1 0.4254 0.0232 0.8209 1
O O16 1 0.5755 0.9767 0.1674 1
O O17 1 0.6449 0.7373 0.8871 1
O O18 1 0.7275 0.1079 0.5669 1
O O19 1 0.7724 0.7193 0.3455 1
O O20 1 0.9247 0.2600 0.9052 1
O O21 1 0.9785 0.4029 0.3321 1
] | 1.801 | 0.051 | 0.4323 | 0.0552 |
MP | SrSn7N10 | data_[Sr2Sn14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.8452]
_cell_length_b [8.0499]
_cell_length_c [11.4507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrSn7N10]
_chemical_formula_sum '[Sr2 Sn14 N20]'
_cell_volume [696.0263]
_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 0.9690 0.0280 0.1789 1
Sn Sn1 2 0.1142 0.3941 0.0707 1
Sn Sn2 2 0.3007 0.3764 0.3814 1
Sn Sn3 2 0.3416 0.0242 0.0167 1
Sn Sn4 2 0.4876 0.3644 0.6871 1
Sn Sn5 2 0.5423 0.0302 0.3221 1
Sn Sn6 2 0.6655 0.3513 0.9966 1
Sn Sn7 2 0.8444 0.3802 0.3122 1
N N8 2 0.0808 0.4147 0.4445 1
N N9 2 0.1256 0.1491 0.0291 1
N N10 2 0.2903 0.4938 0.2223 1
N N11 2 0.3028 0.1218 0.3562 1
N N12 2 0.4226 0.1186 0.6736 1
N N13 2 0.5070 0.4562 0.5230 1
N N14 2 0.5771 0.1107 0.9820 1
N N15 2 0.7127 0.4009 0.8286 1
N N16 2 0.7648 0.1393 0.3059 1
N N17 2 0.8933 0.3599 0.1385 1
] | 0.462 | 0.162 | 0.1946 | 0.1336 |
MP | KAlCO6 | data_[K4Al4C4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.0066]
_cell_length_b [11.3623]
_cell_length_c [6.0210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KAlCO6]
_chemical_formula_sum '[K4 Al4 C4 O24]'
_cell_volume [547.7470]
_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 0.1601 0.1824 0.7462 1
Al Al1 4 0.0143 0.4958 0.9937 1
C C2 4 0.0471 0.7205 0.7528 1
O O3 4 0.0367 0.8312 0.7569 1
O O4 4 0.0516 0.6641 0.5607 1
O O5 4 0.0580 0.6615 0.9415 1
O O6 4 0.1059 0.5152 0.2536 1
O O7 4 0.1215 0.9686 0.3503 1
O O8 4 0.2292 0.4415 0.8063 1
] | 0.112 | 0.392 | 0.0702 | 0.2513 |
MP | Rb3NbH4(C2O5)3 | data_[Rb6Nb2H8C12O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
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 [8.0932]
_cell_length_b [9.1604]
_cell_length_c [11.6991]
_cell_angle_alpha [78.9375]
_cell_angle_beta [86.9972]
_cell_angle_gamma [86.4204]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb3NbH4(C2O5)3]
_chemical_formula_sum '[Rb6 Nb2 H8 C12 O30]'
_cell_volume [848.8358]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0147 0.2406 0.8688 1
Rb Rb1 2 0.1456 0.3294 0.4280 1
Rb Rb2 2 0.3791 0.0349 0.1497 1
Nb Nb3 2 0.3223 0.6258 0.6677 1
H H4 2 0.0368 0.0558 0.6313 1
H H5 2 0.1662 0.4117 0.0926 1
H H6 2 0.2211 0.0964 0.6467 1
H H7 2 0.2576 0.5008 0.9860 1
C C8 2 0.0706 0.7523 0.8312 1
C C9 2 0.2349 0.8200 0.8537 1
C C10 2 0.2653 0.8967 0.4719 1
C C11 2 0.4230 0.6218 0.2462 1
C C12 2 0.4280 0.3462 0.8412 1
C C13 2 0.4506 0.8481 0.4598 1
O O14 2 0.0629 0.2172 0.1182 1
O O15 2 0.0854 0.6613 0.7589 1
O O16 2 0.1037 0.1266 0.6591 1
O O17 2 0.1926 0.8214 0.5640 1
O O18 2 0.1994 0.9983 0.4001 1
O O19 2 0.2116 0.5097 0.0637 1
O O20 2 0.2197 0.5127 0.5911 1
O O21 2 0.2376 0.9038 0.9252 1
O O22 2 0.3019 0.7100 0.2482 1
O O23 2 0.3143 0.4554 0.8288 1
O O24 2 0.3600 0.7772 0.7918 1
O O25 2 0.4192 0.2288 0.9130 1
O O26 2 0.4427 0.4933 0.3169 1
O O27 2 0.4563 0.0886 0.6191 1
O O28 2 0.4953 0.7367 0.5413 1
] | 3.123 | 0.034 | 0.5578 | 0.0402 |
MP | LiVAsCO7 | data_[Li2V2As2C2O14]
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
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5106]
_cell_length_b [6.4298]
_cell_length_c [8.9232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiVAsCO7]
_chemical_formula_sum '[Li2 V2 As2 C2 O14]'
_cell_volume [315.7405]
_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 0.2529 0.0800 0.1672 1
V V1 2 0.2937 0.7355 0.6739 1
As As2 2 0.2127 0.2333 0.5574 1
C C3 2 0.2335 0.7593 0.9409 1
O O4 2 0.0544 0.7324 0.8353 1
O O5 2 0.0947 0.7300 0.4807 1
O O6 2 0.2048 0.8111 0.0717 1
O O7 2 0.2940 0.0239 0.6704 1
O O8 2 0.2940 0.4381 0.6726 1
O O9 2 0.3653 0.2216 0.3956 1
O O10 2 0.4482 0.7333 0.8798 1
] | 1.99 | 0.05 | 0.454 | 0.0544 |
MP | K3Li2Nb5O15 | data_[K6Li4Nb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [12.7436]
_cell_length_b [12.7436]
_cell_length_c [4.1717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [K3Li2Nb5O15]
_chemical_formula_sum '[K6 Li4 Nb10 O30]'
_cell_volume [677.4843]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1719 0.3281 0.4972 1
K K1 2 0.0000 0.0000 0.4930 1
Li Li2 4 0.1242 0.6242 0.5470 1
Nb Nb3 8 0.0763 0.7923 0.0127 1
Nb Nb4 2 0.0000 0.5000 0.0081 1
O O5 8 0.0031 0.6542 0.9405 1
O O6 8 0.0683 0.1413 0.9658 1
O O7 8 0.0803 0.7837 0.4577 1
O O8 4 0.2110 0.7110 0.9507 1
O O9 2 0.0000 0.5000 0.4569 1
] | 2.696 | 0.011 | 0.5231 | 0.0164 |
MP | Li3Cr3FeO8 | data_[Li6Cr6Fe2O16]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2856]
_cell_length_b [5.9326]
_cell_length_c [5.9619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Cr3FeO8]
_chemical_formula_sum '[Li6 Cr6 Fe2 O16]'
_cell_volume [298.5368]
_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 0.2500 0.2500 0.5000 1
Li Li1 2 0.0000 0.5000 0.5000 1
Cr Cr2 4 0.2500 0.2500 0.0000 1
Cr Cr3 2 0.0000 0.5000 0.0000 1
Fe Fe4 2 0.0000 0.0000 0.0000 1
O O5 8 0.0090 0.2636 0.7859 1
O O6 4 0.2331 0.5000 0.2153 1
O O7 4 0.2400 0.0000 0.2235 1
] | 0.771 | 0.05 | 0.2698 | 0.0544 |
MP | LiReO4 | data_[Li6Re6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0490]
_cell_length_b [8.6197]
_cell_length_c [9.8772]
_cell_angle_alpha [97.3288]
_cell_angle_beta [106.3753]
_cell_angle_gamma [101.5759]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiReO4]
_chemical_formula_sum '[Li6 Re6 O24]'
_cell_volume [553.1560]
_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 2 0.0381 0.1937 0.9897 1
Li Li1 2 0.2488 0.8037 0.5885 1
Li Li2 2 0.4675 0.3863 0.2162 1
Re Re3 2 0.0070 0.4958 0.2557 1
Re Re4 2 0.2034 0.0972 0.3407 1
Re Re5 2 0.4795 0.2068 0.8771 1
O O6 2 0.0448 0.3609 0.8497 1
O O7 2 0.0585 0.0214 0.1585 1
O O8 2 0.0668 0.2016 0.4262 1
O O9 2 0.1403 0.3729 0.1813 1
O O10 2 0.1593 0.5954 0.4283 1
O O11 2 0.2256 0.6211 0.7388 1
O O12 2 0.2516 0.9374 0.4251 1
O O13 2 0.2694 0.8037 0.0444 1
O O14 2 0.3466 0.0292 0.7508 1
O O15 2 0.3662 0.2310 0.0143 1
O O16 2 0.4397 0.2253 0.3530 1
O O17 2 0.4832 0.3736 0.7921 1
] | 4.03 | 0.0 | 0.6196 | 0.0 |
MP | AlCuO2 | data_[Al2Cu2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.8798]
_cell_length_b [2.8798]
_cell_length_c [11.4133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [AlCuO2]
_chemical_formula_sum '[Al2 Cu2 O4]'
_cell_volume [81.9730]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.4149 1
] | 1.815 | 0.0 | 0.4339 | 0.0 |
MP | Cs2LiBr3 | data_[Cs8Li4Br12]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5135]
_cell_length_b [24.6725]
_cell_length_c [8.2453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2LiBr3]
_chemical_formula_sum '[Cs8 Li4 Br12]'
_cell_volume [918.1860]
_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 0.3226 0.2500 1
Cs Cs1 4 0.0000 0.4947 0.7500 1
Li Li2 4 0.0000 0.1494 0.2500 1
Br Br3 8 0.0000 0.0880 0.5020 1
Br Br4 4 0.0000 0.2952 0.7500 1
] | 4.348 | 0.018 | 0.6383 | 0.0243 |
MP | K2H2C3S2O7F6 | data_[K8H8C12S8O28F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0530]
_cell_length_b [11.1346]
_cell_length_c [17.9463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2H2C3S2O7F6]
_chemical_formula_sum '[K8 H8 C12 S8 O28 F24]'
_cell_volume [1190.8918]
_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 0.1303 0.0909 0.3487 1
K K1 4 0.3009 0.1827 0.6190 1
H H2 4 0.0305 0.7005 0.7769 1
H H3 4 0.1444 0.6792 0.3077 1
C C4 4 0.2077 0.6953 0.5219 1
C C5 4 0.2538 0.6278 0.6000 1
C C6 4 0.4978 0.1190 0.8583 1
S S7 4 0.3102 0.6460 0.0136 1
S S8 4 0.4417 0.0054 0.7792 1
O O9 4 0.0017 0.2173 0.2092 1
O O10 4 0.2004 0.6157 0.9367 1
O O11 4 0.2105 0.0348 0.7440 1
O O12 4 0.2320 0.5799 0.0742 1
O O13 4 0.3924 0.5357 0.7681 1
O O14 4 0.4457 0.1576 0.4778 1
O O15 4 0.4653 0.6120 0.3157 1
F F16 4 0.0237 0.1994 0.9980 1
F F17 4 0.1311 0.6842 0.6473 1
F F18 4 0.1704 0.5141 0.5868 1
F F19 4 0.2877 0.6273 0.4693 1
F F20 4 0.3609 0.0938 0.9090 1
F F21 4 0.4377 0.2293 0.8262 1
] | 5.529 | 0.253 | 0.6984 | 0.185 |
MP | Ti3H2O7 | data_[Ti12H8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [37.2670]
_cell_length_b [3.8128]
_cell_length_c [9.5428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ti3H2O7]
_chemical_formula_sum '[Ti12 H8 O28]'
_cell_volume [1340.1615]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.1865 0.9983 0.8571 1
Ti Ti1 4 0.2189 0.9985 0.5326 1
Ti Ti2 4 0.2349 0.0004 0.2309 1
H H3 4 0.1568 0.8200 0.5978 1
H H4 4 0.2197 0.4954 0.9570 1
O O5 4 0.1437 0.9963 0.8735 1
O O6 4 0.1781 0.9554 0.6361 1
O O7 4 0.1989 0.9978 0.3495 1
O O8 4 0.2088 0.4975 0.8561 1
O O9 4 0.2126 0.9987 0.0549 1
O O10 4 0.2312 0.4939 0.5517 1
O O11 4 0.2490 0.4990 0.2609 1
] | 2.619 | 0.148 | 0.5163 | 0.1249 |
MP | FeTe6O13 | data_[Fe6Te36O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.3806]
_cell_length_b [10.3806]
_cell_length_c [19.4133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [FeTe6O13]
_chemical_formula_sum '[Fe6 Te36 O78]'
_cell_volume [1811.6500]
_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
[
Fe Fe0 6 0.0000 0.0000 0.2562 1
Te Te1 18 0.0611 0.8300 0.4076 1
Te Te2 18 0.0848 0.8471 0.9043 1
O O3 18 0.0034 0.7501 0.0527 1
O O4 18 0.0522 0.8552 0.3116 1
O O5 18 0.0540 0.8701 0.5712 1
O O6 18 0.0926 0.2058 0.8066 1
O O7 6 0.0000 0.0000 0.0884 1
] | 2.361 | 0.0 | 0.4924 | 0.0 |
MP | LiV2(CO3)4 | data_[Li1V2C4O12]
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
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 [4.7377]
_cell_length_b [5.8683]
_cell_length_c [7.5452]
_cell_angle_alpha [73.3184]
_cell_angle_beta [89.5812]
_cell_angle_gamma [89.1584]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiV2(CO3)4]
_chemical_formula_sum '[Li1 V2 C4 O12]'
_cell_volume [200.9211]
_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 0.5000 1
V V1 1 0.0000 0.0000 0.5000 1
V V2 1 0.5000 0.5000 0.0000 1
C C3 2 0.0061 0.5129 0.7623 1
C C4 2 0.4903 0.0192 0.2612 1
O O5 2 0.1219 0.6479 0.6138 1
O O6 2 0.1590 0.3906 0.8967 1
O O7 2 0.2210 0.0056 0.2730 1
O O8 2 0.2701 0.5013 0.2265 1
O O9 2 0.3473 0.1185 0.6166 1
O O10 2 0.3993 0.8232 0.8818 1
] | 0.791 | 0.055 | 0.2741 | 0.0585 |
MP | TlSbO3 | data_[Tl4Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [5.4030]
_cell_length_b [5.4030]
_cell_length_c [16.2438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [TlSbO3]
_chemical_formula_sum '[Tl4 Sb4 O12]'
_cell_volume [410.6714]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.3333 0.6667 0.4453 1
Sb Sb1 2 0.0000 0.0000 0.2500 1
Sb Sb2 2 0.3333 0.6667 0.2500 1
O O3 12 0.0641 0.3361 0.1777 1
] | 2.15 | 0.135 | 0.4712 | 0.1166 |
MP | Al2H12(SeO5)3 | data_[Al4H24Se6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [8.8169]
_cell_length_b [8.8169]
_cell_length_c [10.9391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [Al2H12(SeO5)3]
_chemical_formula_sum '[Al4 H24 Se6 O30]'
_cell_volume [736.4604]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.3333 0.6667 0.9654 1
H H1 12 0.0591 0.4766 0.0927 1
H H2 12 0.1995 0.4166 0.1320 1
Se Se3 6 0.1222 0.7390 0.7500 1
O O4 12 0.1293 0.6135 0.6279 1
O O5 12 0.1674 0.4763 0.0667 1
O O6 6 0.0933 0.7697 0.2500 1
] | 4.745 | 0.0 | 0.66 | 0.0 |
MP | NaLiHo2F8 | data_[Na4Li4Ho8F32]
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
Ho 1.2300 1.7500 1.0410
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.4856]
_cell_length_b [8.3169]
_cell_length_c [7.0403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaLiHo2F8]
_chemical_formula_sum '[Na4 Li4 Ho8 F32]'
_cell_volume [613.9672]
_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 0.3434 0.7500 1
Li Li1 4 0.0000 0.0000 0.0000 1
Ho Ho2 8 0.1870 0.2629 0.2500 1
F F3 16 0.1371 0.2033 0.5512 1
F F4 8 0.2203 0.4744 0.7500 1
F F5 4 0.0000 0.0863 0.2500 1
F F6 4 0.0000 0.3905 0.2500 1
] | 7.567 | 0.0 | 0.7782 | 0.0 |
MP | XeF6 | data_[Xe32F192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.6916]
_cell_length_b [13.4601]
_cell_length_c [14.5834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [XeF6]
_chemical_formula_sum '[Xe32 F192]'
_cell_volume [3756.8697]
_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
[
Xe Xe0 8 0.0411 0.1901 0.4868 1
Xe Xe1 8 0.1175 0.4137 0.2101 1
Xe Xe2 8 0.1270 0.2442 0.9679 1
Xe Xe3 8 0.1813 0.1215 0.2876 1
F F4 8 0.0137 0.4344 0.1049 1
F F5 8 0.0158 0.0741 0.3843 1
F F6 8 0.0340 0.2788 0.9787 1
F F7 8 0.0434 0.1001 0.5973 1
F F8 8 0.0617 0.1345 0.8722 1
F F9 8 0.0651 0.3411 0.8452 1
F F10 8 0.0665 0.2537 0.1921 1
F F11 8 0.0721 0.2627 0.4050 1
F F12 8 0.1003 0.2856 0.6126 1
F F13 8 0.1041 0.8948 0.6069 1
F F14 8 0.1112 0.4157 0.3407 1
F F15 8 0.1131 0.4413 0.7294 1
F F16 8 0.1136 0.0725 0.3170 1
F F17 8 0.1197 0.4663 0.0833 1
F F18 8 0.1344 0.1291 0.5580 1
F F19 8 0.1545 0.2215 0.8645 1
F F20 8 0.1714 0.2853 0.1695 1
F F21 8 0.1899 0.0206 0.7601 1
F F22 8 0.1998 0.3497 0.0245 1
F F23 8 0.2020 0.7499 0.8801 1
F F24 8 0.2023 0.1420 0.0564 1
F F25 8 0.2194 0.5569 0.8212 1
F F26 8 0.2315 0.3621 0.7039 1
F F27 8 0.2495 0.0740 0.4460 1
] | 2.543 | 0.012 | 0.5095 | 0.0176 |
MP | Cs2KYCl6 | data_[Cs8K4Y4Cl24]
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
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3549]
_cell_length_b [11.3549]
_cell_length_c [11.3549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KYCl6]
_chemical_formula_sum '[Cs8 K4 Y4 Cl24]'
_cell_volume [1464.0423]
_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
Y Y2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2329 1
] | 5.194 | 0.0 | 0.6827 | 0.0 |
MP | CaAl2(Si3O10)2 | data_[Ca2Al4Si12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [Pc]
_cell_length_a [6.8749]
_cell_length_b [14.1407]
_cell_length_c [10.1348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaAl2(Si3O10)2]
_chemical_formula_sum '[Ca2 Al4 Si12 O40]'
_cell_volume [918.6521]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0451 0.2162 0.9266 1
Al Al1 2 0.3942 0.3560 0.1503 1
Al Al2 2 0.9988 0.0076 0.5005 1
Si Si3 2 0.0245 0.4752 0.9391 1
Si Si4 2 0.3419 0.1502 0.4836 1
Si Si5 2 0.3580 0.3729 0.4620 1
Si Si6 2 0.4082 0.1248 0.1929 1
Si Si7 2 0.7087 0.0376 0.6921 1
Si Si8 2 0.7394 0.4999 0.1217 1
O O9 2 0.1178 0.1025 0.4529 1
O O10 2 0.1622 0.3796 0.9998 1
O O11 2 0.1705 0.4315 0.4885 1
O O12 2 0.1883 0.0787 0.0886 1
O O13 2 0.3301 0.2636 0.4986 1
O O14 2 0.3385 0.1537 0.8685 1
O O15 2 0.3543 0.3867 0.3037 1
O O16 2 0.3939 0.2316 0.1289 1
O O17 2 0.4281 0.1242 0.3572 1
O O18 2 0.5135 0.1121 0.6338 1
O O19 2 0.5793 0.4101 0.5789 1
O O20 2 0.6108 0.0692 0.1839 1
O O21 2 0.6195 0.4055 0.1390 1
O O22 2 0.6953 0.2846 0.8403 1
O O23 2 0.8343 0.4826 0.9979 1
O O24 2 0.8495 0.0653 0.8556 1
O O25 2 0.8539 0.0445 0.5986 1
O O26 2 0.8988 0.2356 0.1157 1
O O27 2 0.9282 0.4686 0.7668 1
O O28 2 0.9771 0.2494 0.6778 1
] | 0.03 | 0.302 | 0.0252 | 0.2098 |
MP | AlPO4 | data_[Al12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
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 [6.1967]
_cell_length_b [14.5044]
_cell_length_c [8.6861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al12 P12 O48]'
_cell_volume [755.4770]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1564 0.6985 0.8504 1
Al Al1 4 0.2044 0.0927 0.8800 1
Al Al2 4 0.4530 0.1029 0.4358 1
P P3 4 0.0865 0.6032 0.1708 1
P P4 4 0.3194 0.2478 0.1407 1
P P5 4 0.3332 0.5471 0.6749 1
O O6 4 0.1345 0.6120 0.6937 1
O O7 4 0.1350 0.6849 0.2880 1
O O8 4 0.1560 0.1815 0.6915 1
O O9 4 0.1566 0.0961 0.4194 1
O O10 4 0.1726 0.5143 0.2561 1
O O11 4 0.1851 0.2019 0.9908 1
O O12 4 0.2188 0.6241 0.0353 1
O O13 4 0.2268 0.0321 0.0706 1
O O14 4 0.4271 0.1836 0.2735 1
O O15 4 0.4511 0.5148 0.8507 1
O O16 4 0.4835 0.6948 0.9025 1
O O17 4 0.4948 0.6032 0.6071 1
] | 5.295 | 0.092 | 0.6875 | 0.0871 |
MP | NaEr(MoO4)2 | data_[Na2Er2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.2280]
_cell_length_b [5.2280]
_cell_length_c [11.3513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [NaEr(MoO4)2]
_chemical_formula_sum '[Na2 Er2 Mo4 O16]'
_cell_volume [310.2495]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Er Er1 2 0.0000 0.5000 0.2500 1
Mo Mo2 2 0.0000 0.0000 0.5000 1
Mo Mo3 2 0.0000 0.5000 0.7500 1
O O4 8 0.1460 0.7544 0.4100 1
O O5 8 0.1638 0.2528 0.8316 1
] | 3.202 | 0.0 | 0.5638 | 0.0 |
MP | Lu(NbCl3)6 | data_[Lu3Nb18Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.5033]
_cell_length_b [9.5033]
_cell_length_c [25.5521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Lu(NbCl3)6]
_chemical_formula_sum '[Lu3 Nb18 Cl54]'
_cell_volume [1998.4993]
_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
[
Lu Lu0 3 0.0000 0.0000 0.0000 1
Nb Nb1 18 0.0449 0.1989 0.5476 1
Cl Cl2 18 0.0183 0.2341 0.9414 1
Cl Cl3 18 0.0513 0.2302 0.3903 1
Cl Cl4 18 0.0556 0.2571 0.1678 1
] | 0.092 | 0.0 | 0.0604 | 0.0 |
MP | MnWO4 | data_[Mn2W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.8854]
_cell_length_b [5.8534]
_cell_length_c [5.1181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6335]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [MnWO4]
_chemical_formula_sum '[Mn2 W2 O8]'
_cell_volume [146.2989]
_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
[
Mn Mn0 2 0.5000 0.3264 0.2500 1
W W1 2 0.0000 0.1720 0.7500 1
O O2 4 0.2099 0.1048 0.4386 1
O O3 4 0.2533 0.3711 0.8930 1
] | 2.356 | 0.0 | 0.492 | 0.0 |
MP | Gd(CuS)3 | data_[Gd6Cu18S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.7701]
_cell_length_b [6.7701]
_cell_length_c [19.3397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Gd(CuS)3]
_chemical_formula_sum '[Gd6 Cu18 S18]'
_cell_volume [767.6709]
_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
[
Gd Gd0 6 0.0000 0.0000 0.3334 1
Cu Cu1 18 0.0001 0.6657 0.8762 1
S S2 18 0.0004 0.3327 0.9158 1
] | 0.967 | 0.0 | 0.3088 | 0.0 |
MP | Li2V(OF)2 | data_[Li4V2O4F4]
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 [P2_1/m]
_cell_length_a [6.3199]
_cell_length_b [3.8707]
_cell_length_c [6.6272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2V(OF)2]
_chemical_formula_sum '[Li4 V2 O4 F4]'
_cell_volume [148.3169]
_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 0.2167 0.2500 0.7706 1
Li Li1 2 0.4077 0.7500 0.6078 1
V V2 2 0.2059 0.7500 0.1187 1
O O3 2 0.1457 0.2500 0.0611 1
O O4 2 0.4919 0.7500 0.3117 1
F F5 2 0.1114 0.7500 0.3728 1
F F6 2 0.2758 0.7500 0.8489 1
] | 1.648 | 0.1 | 0.4133 | 0.0929 |
MP | Ta4Cu2O11 | data_[Ta16Cu8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8350]
_cell_length_b [6.3019]
_cell_length_c [13.0802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ta4Cu2O11]
_chemical_formula_sum '[Ta16 Cu8 O44]'
_cell_volume [859.4661]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1823 0.0640 0.7528 1
Ta Ta1 4 0.0000 0.3952 0.2500 1
Ta Ta2 4 0.2500 0.2500 0.5000 1
Cu Cu3 4 0.0000 0.0000 0.0000 1
Cu Cu4 4 0.0000 0.5000 0.0000 1
O O5 8 0.0807 0.3643 0.4076 1
O O6 8 0.1250 0.3699 0.7516 1
O O7 8 0.1566 0.2551 0.2229 1
O O8 8 0.1576 0.0891 0.5911 1
O O9 8 0.2340 0.0076 0.4018 1
O O10 4 0.0000 0.0020 0.7500 1
] | 1.273 | 0.051 | 0.3606 | 0.0552 |
MP | Rb3Ta2AsS11 | data_[Rb12Ta8As4S44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.8028]
_cell_length_b [13.2597]
_cell_length_c [9.7947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Rb3Ta2AsS11]
_chemical_formula_sum '[Rb12 Ta8 As4 S44]'
_cell_volume [1900.8703]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0142 0.0810 0.5733 1
Rb Rb1 4 0.1335 0.4338 0.3303 1
Rb Rb2 4 0.3836 0.0773 0.1602 1
Ta Ta3 4 0.2467 0.2914 0.7387 1
Ta Ta4 4 0.4322 0.2301 0.5535 1
As As5 4 0.1650 0.1585 0.9968 1
S S6 4 0.0137 0.1595 0.9042 1
S S7 4 0.0323 0.1984 0.2532 1
S S8 4 0.1033 0.3323 0.6511 1
S S9 4 0.2289 0.1076 0.8072 1
S S10 4 0.2308 0.3117 0.9871 1
S S11 4 0.2687 0.1703 0.5307 1
S S12 4 0.3030 0.2501 0.3622 1
S S13 4 0.3270 0.4007 0.5915 1
S S14 4 0.3316 0.4500 0.7933 1
S S15 4 0.4279 0.2086 0.8040 1
S S16 4 0.4979 0.0857 0.5014 1
] | 1.894 | 0.0 | 0.4432 | 0.0 |
MP | Li3FePCO7 | data_[Li6Fe2P2C2O14]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.0335]
_cell_length_b [6.4222]
_cell_length_c [8.9385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3784]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li3FePCO7]
_chemical_formula_sum '[Li6 Fe2 P2 C2 O14]'
_cell_volume [288.7022]
_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 0.0072 0.2293 0.2949 1
Li Li1 2 0.3021 0.2150 0.9705 1
Li Li2 2 0.6371 0.2889 0.7307 1
Fe Fe3 1 0.0525 0.0000 0.6538 1
Fe Fe4 1 0.5983 0.5000 0.3758 1
P P5 1 0.1283 0.5000 0.6028 1
P P6 1 0.5065 0.0000 0.4553 1
C C7 1 0.5505 0.5000 0.0801 1
C C8 1 0.8618 0.0000 0.0062 1
O O9 2 0.0208 0.3075 0.6870 1
O O10 2 0.6335 0.1920 0.3860 1
O O11 1 0.0339 0.5000 0.4362 1
O O12 1 0.0344 0.0000 0.8978 1
O O13 1 0.1971 0.0000 0.4324 1
O O14 1 0.3381 0.5000 0.1599 1
O O15 1 0.4377 0.5000 0.6124 1
O O16 1 0.5117 0.5000 0.9325 1
O O17 1 0.5639 0.0000 0.6317 1
O O18 1 0.6091 0.0000 0.9740 1
O O19 1 0.7820 0.5000 0.1456 1
O O20 1 0.9673 0.0000 0.1399 1
] | 3.471 | 0.105 | 0.5832 | 0.0964 |
MP | AlSBr3N | data_[Al4S4Br12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5528]
_cell_length_b [10.8422]
_cell_length_c [10.2244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlSBr3N]
_chemical_formula_sum '[Al4 S4 Br12 N4]'
_cell_volume [773.8213]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.2742 0.1234 0.1579 1
S S1 4 0.3620 0.5280 0.3912 1
Br Br2 4 0.0860 0.5210 0.7089 1
Br Br3 4 0.1333 0.1977 0.5540 1
Br Br4 4 0.4362 0.6541 0.1527 1
N N5 4 0.4012 0.0417 0.0460 1
] | 1.874 | 0.069 | 0.4409 | 0.0698 |
MP | Sr4CrN4 | data_[Sr16Cr4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8490]
_cell_length_b [5.2589]
_cell_length_c [11.6689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr4CrN4]
_chemical_formula_sum '[Sr16 Cr4 N16]'
_cell_volume [727.1249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0541 0.2500 0.6099 1
Sr Sr1 4 0.0908 0.7500 0.8139 1
Sr Sr2 4 0.1347 0.7500 0.1640 1
Sr Sr3 4 0.2237 0.2500 0.9750 1
Cr Cr4 4 0.1361 0.2500 0.3524 1
N N5 4 0.0032 0.7500 0.6097 1
N N6 4 0.0699 0.2500 0.8319 1
N N7 4 0.1732 0.2500 0.2085 1
N N8 4 0.2337 0.2500 0.4658 1
] | 0.984 | 0.076 | 0.312 | 0.0752 |
MP | K2Sc2P2WO12 | data_[K8Sc8P8W4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
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 [P1]
_cell_length_a [10.5410]
_cell_length_b [10.5740]
_cell_length_c [10.5854]
_cell_angle_alpha [89.6313]
_cell_angle_beta [89.4769]
_cell_angle_gamma [89.8600]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2Sc2P2WO12]
_chemical_formula_sum '[K8 Sc8 P8 W4 O48]'
_cell_volume [1179.7787]
_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 0.0614 0.4104 0.5560 1
K K1 1 0.2202 0.7908 0.3043 1
K K2 1 0.3034 0.1997 0.7960 1
K K3 1 0.4444 0.5547 0.0889 1
K K4 1 0.5627 0.0831 0.4290 1
K K5 1 0.6979 0.6988 0.7005 1
K K6 1 0.7947 0.3113 0.1942 1
K K7 1 0.9075 0.9435 0.9234 1
Sc Sc8 1 0.0658 0.5676 0.9349 1
Sc Sc9 1 0.1539 0.1655 0.1458 1
Sc Sc10 1 0.3776 0.8772 0.6216 1
Sc Sc11 1 0.4157 0.4074 0.3985 1
Sc Sc12 1 0.5865 0.9109 0.0830 1
Sc Sc13 1 0.6557 0.3493 0.8630 1
Sc Sc14 1 0.8477 0.6220 0.3483 1
Sc Sc15 1 0.9104 0.1074 0.6007 1
P P16 1 0.1260 0.4601 0.2361 1
P P17 1 0.2261 0.1320 0.4552 1
P P18 1 0.4653 0.2252 0.1203 1
P P19 1 0.5449 0.7278 0.3658 1
P P20 1 0.6292 0.0445 0.7738 1
P P21 1 0.7211 0.3743 0.5424 1
P P22 1 0.7639 0.6235 0.0400 1
P P23 1 0.9626 0.2683 0.8820 1
W W24 1 0.0453 0.7723 0.6276 1
W W25 1 0.2679 0.8716 0.9509 1
W W26 1 0.3715 0.5464 0.7265 1
W W27 1 0.8773 0.9557 0.2789 1
O O28 1 0.0013 0.4071 0.8589 1
O O29 1 0.0212 0.6829 0.7704 1
O O30 1 0.0242 0.5390 0.3070 1
O O31 1 0.0501 0.2030 0.9792 1
O O32 1 0.0806 0.3203 0.2362 1
O O33 1 0.0904 0.1497 0.5109 1
O O34 1 0.1433 0.5055 0.0977 1
O O35 1 0.1748 0.7321 0.9758 1
O O36 1 0.1970 0.9873 0.0537 1
O O37 1 0.2093 0.7642 0.5708 1
O O38 1 0.2221 0.0891 0.3153 1
O O39 1 0.2274 0.5237 0.8159 1
O O40 1 0.2548 0.4758 0.3027 1
O O41 1 0.2623 0.9291 0.7884 1
O O42 1 0.2996 0.0267 0.5299 1
O O43 1 0.3030 0.2557 0.4705 1
O O44 1 0.3249 0.2319 0.0743 1
O O45 1 0.3427 0.4924 0.5683 1
O O46 1 0.4258 0.8320 0.0024 1
O O47 1 0.4273 0.7097 0.7337 1
O O48 1 0.4706 0.7996 0.4725 1
O O49 1 0.4787 0.2974 0.2477 1
O O50 1 0.4841 0.4460 0.8057 1
O O51 1 0.4923 0.5922 0.3500 1
O O52 1 0.5041 0.0851 0.1379 1
O O53 1 0.5239 0.8046 0.2424 1
O O54 1 0.5276 0.9701 0.6972 1
O O55 1 0.5519 0.2959 0.0244 1
O O56 1 0.5858 0.3539 0.4911 1
O O57 1 0.5858 0.1841 0.7796 1
O O58 1 0.6433 0.9860 0.9076 1
O O59 1 0.6874 0.7270 0.4034 1
O O60 1 0.6955 0.7527 0.0292 1
O O61 1 0.6972 0.5260 0.9546 1
O O62 1 0.7201 0.4182 0.6820 1
O O63 1 0.7345 0.9832 0.1895 1
O O64 1 0.7583 0.0296 0.7043 1
O O65 1 0.7639 0.5727 0.1790 1
O O66 1 0.7930 0.4740 0.4593 1
O O67 1 0.7994 0.2497 0.5280 1
O O68 1 0.8223 0.2637 0.9284 1
O O69 1 0.8478 0.0047 0.4395 1
O O70 1 0.9030 0.6446 0.9974 1
O O71 1 0.9358 0.7944 0.2691 1
O O72 1 0.9427 0.6981 0.5146 1
O O73 1 0.9792 0.1984 0.7545 1
O O74 1 0.9887 0.0579 0.2002 1
O O75 1 0.9945 0.9318 0.6608 1
] | 3.722 | 0.004 | 0.6001 | 0.0073 |
MP | BeH8(NF2)2 | data_[Be4H32N8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5137]
_cell_length_b [6.1048]
_cell_length_c [10.5820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BeH8(NF2)2]
_chemical_formula_sum '[Be4 H32 N8 F16]'
_cell_volume [485.3928]
_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
[
Be Be0 4 0.2496 0.2500 0.4172 1
H H1 8 0.1138 0.6137 0.3254 1
H H2 8 0.1697 0.1125 0.0366 1
H H3 4 0.0029 0.2500 0.7851 1
H H4 4 0.0796 0.2500 0.6361 1
H H5 4 0.1166 0.2500 0.1692 1
H H6 4 0.1679 0.7500 0.6147 1
N N7 4 0.0353 0.7500 0.3079 1
N N8 4 0.1959 0.2500 0.0904 1
F F9 8 0.1713 0.5352 0.8610 1
F F10 4 0.0450 0.2500 0.3860 1
F F11 4 0.2183 0.7500 0.0630 1
] | 6.648 | 0.01 | 0.7451 | 0.0152 |
MP | Li4V3Ni3(TeO8)2 | data_[Li4V3Ni3Te2O16]
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
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8819]
_cell_length_b [6.0124]
_cell_length_c [10.2297]
_cell_angle_alpha [90.2332]
_cell_angle_beta [90.1472]
_cell_angle_gamma [119.2319]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V3Ni3(TeO8)2]
_chemical_formula_sum '[Li4 V3 Ni3 Te2 O16]'
_cell_volume [315.6913]
_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 0.0057 0.0135 0.0148 1
Li Li1 1 0.3389 0.6701 0.5958 1
Li Li2 1 0.6588 0.3164 0.0951 1
Li Li3 1 0.9998 0.0023 0.5046 1
V V4 1 0.1791 0.3590 0.2659 1
V V5 1 0.3414 0.1852 0.7781 1
V V6 1 0.8410 0.1966 0.7796 1
Ni Ni7 1 0.1700 0.8285 0.2849 1
Ni Ni8 1 0.6585 0.8281 0.2845 1
Ni Ni9 1 0.8312 0.6686 0.7949 1
Te Te10 1 0.3539 0.7077 0.0038 1
Te Te11 1 0.6708 0.3389 0.4854 1
O O12 1 0.0138 0.0275 0.1997 1
O O13 1 0.0163 0.4858 0.1698 1
O O14 1 0.1330 0.2887 0.8894 1
O O15 1 0.1805 0.8665 0.9051 1
O O16 1 0.3119 0.6228 0.3897 1
O O17 1 0.3321 0.1673 0.3970 1
O O18 1 0.4682 0.4858 0.1688 1
O O19 1 0.4791 0.9594 0.1470 1
O O20 1 0.4842 0.4684 0.6854 1
O O21 1 0.5271 0.0251 0.6803 1
O O22 1 0.6702 0.3152 0.8924 1
O O23 1 0.6830 0.8576 0.9085 1
O O24 1 0.8362 0.1676 0.3957 1
O O25 1 0.8368 0.6734 0.4016 1
O O26 1 0.9858 0.4704 0.6821 1
O O27 1 0.9929 0.0035 0.6925 1
] | 1.337 | 0.055 | 0.3703 | 0.0585 |
MP | KHo2F7 | data_[K8Ho16F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ho 1.2300 1.7500 1.0410
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.4313]
_cell_length_b [8.0473]
_cell_length_c [12.0116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KHo2F7]
_chemical_formula_sum '[K8 Ho16 F56]'
_cell_volume [1139.4610]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2449 0.0000 0.6517 1
K K1 2 0.2463 0.5000 0.9814 1
K K2 2 0.2699 0.0000 0.0209 1
K K3 2 0.2775 0.5000 0.3452 1
Ho Ho4 4 0.0070 0.2593 0.9981 1
Ho Ho5 4 0.0075 0.2375 0.3188 1
Ho Ho6 4 0.0104 0.2375 0.6807 1
Ho Ho7 2 0.2495 0.0000 0.3202 1
Ho Ho8 2 0.2671 0.5000 0.6772 1
F F9 4 0.0100 0.1797 0.5000 1
F F10 4 0.1082 0.2315 0.9144 1
F F11 4 0.1255 0.2391 0.2349 1
F F12 4 0.1722 0.3330 0.4994 1
F F13 4 0.1795 0.3321 0.7374 1
F F14 4 0.3350 0.1722 0.2607 1
F F15 4 0.3471 0.1661 0.4985 1
F F16 4 0.3897 0.2664 0.7617 1
F F17 4 0.4073 0.2614 0.0843 1
F F18 2 0.0020 0.5000 0.2695 1
F F19 2 0.0109 0.5000 0.7364 1
F F20 2 0.1113 0.5000 0.0692 1
F F21 2 0.1118 0.0000 0.0873 1
F F22 2 0.1122 0.0000 0.7479 1
F F23 2 0.1224 0.0000 0.3795 1
F F24 2 0.3959 0.5000 0.6175 1
F F25 2 0.4011 0.5000 0.9126 1
F F26 2 0.4026 0.0000 0.9228 1
F F27 2 0.4065 0.5000 0.2502 1
] | 6.925 | 0.0 | 0.7555 | 0.0 |
MP | Zn2GaCuTe4 | data_[Zn4Ga2Cu2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.1382]
_cell_length_b [6.1382]
_cell_length_c [12.2278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Zn2GaCuTe4]
_chemical_formula_sum '[Zn4 Ga2 Cu2 Te8]'
_cell_volume [460.7120]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.5000 0.2500 1
Ga Ga1 2 0.0000 0.0000 0.5000 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
Te Te3 8 0.2444 0.2444 0.1226 1
] | 0.552 | 0.004 | 0.2187 | 0.0073 |
MP | Ta(TeCl3)2 | data_[Ta2Te4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1619]
_cell_length_b [7.6687]
_cell_length_c [11.8390]
_cell_angle_alpha [78.9895]
_cell_angle_beta [75.8288]
_cell_angle_gamma [83.6898]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ta(TeCl3)2]
_chemical_formula_sum '[Ta2 Te4 Cl12]'
_cell_volume [617.4722]
_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 0.2047 0.6700 0.2027 1
Te Te1 2 0.2705 0.1567 0.4954 1
Te Te2 2 0.3921 0.9064 0.6627 1
Cl Cl3 2 0.0529 0.9598 0.2370 1
Cl Cl4 2 0.1012 0.4471 0.7145 1
Cl Cl5 2 0.1438 0.7111 0.0151 1
Cl Cl6 2 0.2635 0.6279 0.3974 1
Cl Cl7 2 0.3454 0.3776 0.1869 1
Cl Cl8 2 0.4994 0.7994 0.1269 1
] | 1.162 | 0.005 | 0.3429 | 0.0088 |
MP | SmH13C8N6O13 | data_[Sm4H52C32N24O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.4275]
_cell_length_b [7.0343]
_cell_length_c [14.6241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmH13C8N6O13]
_chemical_formula_sum '[Sm4 H52 C32 N24 O52]'
_cell_volume [1653.1014]
_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
[
Sm Sm0 4 0.1780 0.6381 0.7921 1
H H1 4 0.0140 0.2482 0.0753 1
H H2 4 0.1566 0.6396 0.4699 1
H H3 4 0.1746 0.0193 0.6705 1
H H4 4 0.2058 0.0687 0.7757 1
H H5 4 0.2353 0.0637 0.1254 1
H H6 4 0.2428 0.5667 0.4526 1
H H7 4 0.2736 0.6457 0.6341 1
H H8 4 0.2816 0.5207 0.0874 1
H H9 4 0.2894 0.2079 0.3836 1
H H10 4 0.3209 0.1517 0.2929 1
H H11 4 0.3506 0.6414 0.0503 1
H H12 4 0.3946 0.6287 0.2036 1
H H13 4 0.4968 0.2416 0.4852 1
C C14 4 0.0083 0.2253 0.3563 1
C C15 4 0.0237 0.2037 0.2594 1
C C16 4 0.0556 0.1951 0.4465 1
C C17 4 0.1401 0.1163 0.4875 1
C C18 4 0.3958 0.7449 0.3903 1
C C19 4 0.3963 0.1746 0.0294 1
C C20 4 0.4494 0.1567 0.1239 1
C C21 4 0.4642 0.6776 0.3457 1
N N22 4 0.0043 0.2480 0.0030 1
N N23 4 0.0668 0.7038 0.6345 1
N N24 4 0.0695 0.6892 0.5457 1
N N25 4 0.4171 0.1070 0.1995 1
N N26 4 0.4506 0.6341 0.2540 1
N N27 4 0.4783 0.0931 0.2730 1
O O28 4 0.0347 0.7382 0.8069 1
O O29 4 0.0913 0.1346 0.2467 1
O O30 4 0.1693 0.1518 0.5728 1
O O31 4 0.1758 0.0168 0.4353 1
O O32 4 0.1837 0.5366 0.2342 1
O O33 4 0.1887 0.6171 0.4209 1
O O34 4 0.2329 0.5608 0.6545 1
O O35 4 0.2704 0.1684 0.3181 1
O O36 4 0.3205 0.1373 0.0126 1
O O37 4 0.3227 0.6231 0.1041 1
O O38 4 0.3243 0.7387 0.8391 1
O O39 4 0.4155 0.7167 0.9777 1
O O40 4 0.4323 0.2324 0.9617 1
] | 3.399 | 0.145 | 0.5781 | 0.123 |
MP | SrCu2SnS4 | data_[Sr3Cu6Sn3S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [P3_121]
_cell_length_a [6.3466]
_cell_length_b [6.3466]
_cell_length_c [15.5918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [SrCu2SnS4]
_chemical_formula_sum '[Sr3 Cu6 Sn3 S12]'
_cell_volume [543.8842]
_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
[
Sr Sr0 3 0.0000 0.5621 0.1667 1
Cu Cu1 6 0.0727 0.6362 0.4121 1
Sn Sn2 3 0.0000 0.7049 0.6667 1
S S3 6 0.0452 0.4862 0.7872 1
S S4 6 0.1171 0.3533 0.3287 1
] | 0.403 | 0.008 | 0.1775 | 0.0128 |
MP | H14C5(NO)2 | data_[H56C20N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6335]
_cell_length_b [9.4421]
_cell_length_c [11.2298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C5(NO)2]
_chemical_formula_sum '[H56 C20 N8 O8]'
_cell_volume [807.4843]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0242 0.2271 0.8404 1
H H1 4 0.0427 0.7131 0.9457 1
H H2 4 0.1048 0.0489 0.8547 1
H H3 4 0.1462 0.5593 0.8915 1
H H4 4 0.1883 0.1077 0.2041 1
H H5 4 0.1892 0.7307 0.8289 1
H H6 4 0.2070 0.1899 0.9425 1
H H7 4 0.2285 0.6142 0.5716 1
H H8 4 0.2865 0.6305 0.0804 1
H H9 4 0.3494 0.1182 0.3266 1
H H10 4 0.3684 0.5980 0.4513 1
H H11 4 0.4082 0.1608 0.1797 1
H H12 4 0.4277 0.6506 0.9668 1
H H13 4 0.4582 0.6507 0.5969 1
C C14 4 0.1430 0.1606 0.8549 1
C C15 4 0.1632 0.6724 0.9104 1
C C16 4 0.2916 0.0822 0.6753 1
C C17 4 0.3040 0.1678 0.2414 1
C C18 4 0.3443 0.6581 0.5322 1
N N19 4 0.2609 0.1847 0.7608 1
N N20 4 0.3124 0.6914 0.0006 1
O O21 4 0.2368 0.5445 0.1933 1
O O22 4 0.3728 0.1196 0.5846 1
] | 4.416 | 0.104 | 0.6422 | 0.0957 |
MP | Gd2CoTe2(SO7)2 | data_[Gd2Co1Te2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3389]
_cell_length_b [7.9783]
_cell_length_c [8.2440]
_cell_angle_alpha [64.2323]
_cell_angle_beta [73.0366]
_cell_angle_gamma [85.7989]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Gd2CoTe2(SO7)2]
_chemical_formula_sum '[Gd2 Co1 Te2 S2 O14]'
_cell_volume [301.8906]
_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 0.0857 0.2518 0.0166 1
Co Co1 1 0.0000 0.0000 0.5000 1
Te Te2 2 0.4819 0.7291 0.6605 1
S S3 2 0.2311 0.7541 0.2512 1
O O4 2 0.0964 0.5946 0.2567 1
O O5 2 0.1268 0.7749 0.4278 1
O O6 2 0.1772 0.9224 0.0889 1
O O7 2 0.2479 0.9220 0.6663 1
O O8 2 0.2497 0.5627 0.8939 1
O O9 2 0.2771 0.1915 0.2527 1
O O10 2 0.4829 0.2704 0.7825 1
] | 2.163 | 0.0 | 0.4726 | 0.0 |
MP | Na5MnO4 | data_[Na10Mn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.8823]
_cell_length_b [6.0725]
_cell_length_c [5.8860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na5MnO4]
_chemical_formula_sum '[Na10 Mn2 O8]'
_cell_volume [281.7349]
_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 0.1789 0.9286 0.4357 1
Na Na1 4 0.1988 0.3929 0.2472 1
Na Na2 2 0.0000 0.3224 0.7386 1
Mn Mn3 2 0.0000 0.8269 0.9951 1
O O4 4 0.2251 0.7419 0.0948 1
O O5 2 0.0000 0.1268 0.1150 1
O O6 2 0.0000 0.7153 0.6886 1
] | 1.19 | 0.01 | 0.3474 | 0.0152 |
MP | Sr2CdWO6 | data_[Sr8Cd4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3549]
_cell_length_b [8.3549]
_cell_length_c [8.3549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2CdWO6]
_chemical_formula_sum '[Sr8 Cd4 W4 O24]'
_cell_volume [583.2184]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
W W2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2324 1
] | 3.543 | 0.082 | 0.5881 | 0.0798 |
MP | K2ZrF6 | data_[K8Zr4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6666]
_cell_length_b [11.6775]
_cell_length_c [7.0866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0348]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2ZrF6]
_chemical_formula_sum '[K8 Zr4 F24]'
_cell_volume [551.6900]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0188 0.3416 0.0031 1
Zr Zr1 4 0.0000 0.0462 0.2500 1
F F2 8 0.0370 0.0982 0.9556 1
F F3 8 0.1904 0.8092 0.7765 1
F F4 8 0.2101 0.4848 0.2864 1
] | 5.536 | 0.0 | 0.6987 | 0.0 |
MP | Al2Si(O2F)2 | data_[Al8Si4O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8888]
_cell_length_b [8.4975]
_cell_length_c [4.7080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Al2Si(O2F)2]
_chemical_formula_sum '[Al8 Si4 O16 F8]'
_cell_volume [355.6066]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1305 0.0832 0.9028 1
Si Si1 4 0.0601 0.7500 0.6037 1
O O2 8 0.0115 0.5929 0.7916 1
O O3 4 0.0327 0.2500 0.7013 1
O O4 4 0.2440 0.7500 0.5401 1
F F5 8 0.2476 0.5557 0.0987 1
] | 5.695 | 0.0 | 0.7059 | 0.0 |
MP | SrV2(P2O7)2 | data_[Sr1V2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [P-1]
_cell_length_a [4.8904]
_cell_length_b [7.1924]
_cell_length_c [8.0672]
_cell_angle_alpha [89.4774]
_cell_angle_beta [87.1438]
_cell_angle_gamma [73.9918]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrV2(P2O7)2]
_chemical_formula_sum '[Sr1 V2 P4 O14]'
_cell_volume [272.4104]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
V V1 1 0.0000 0.0000 0.5000 1
V V2 1 0.5000 0.5000 0.0000 1
P P3 2 0.0176 0.3875 0.2487 1
P P4 2 0.3838 0.2229 0.7071 1
O O5 2 0.0800 0.2112 0.3580 1
O O6 2 0.1318 0.6538 0.9074 1
O O7 2 0.1789 0.0935 0.7107 1
O O8 2 0.2067 0.4388 0.6532 1
O O9 2 0.2838 0.4503 0.2024 1
O O10 2 0.3792 0.8318 0.4258 1
O O11 2 0.4835 0.2345 0.8860 1
] | 2.121 | 0.0 | 0.4682 | 0.0 |
MP | LiCoF3 | data_[Li3Co3F9]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [5.1337]
_cell_length_b [5.1337]
_cell_length_c [7.5474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [LiCoF3]
_chemical_formula_sum '[Li3 Co3 F9]'
_cell_volume [172.2611]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.3452 1
Li Li1 1 0.0000 0.0000 0.6588 1
Li Li2 1 0.3333 0.6667 0.2638 1
Co Co3 1 0.0000 0.0000 0.9958 1
Co Co4 1 0.3333 0.6667 0.6759 1
Co Co5 1 0.6667 0.3333 0.3453 1
F F6 3 0.0165 0.3419 0.4877 1
F F7 3 0.0312 0.7131 0.8189 1
F F8 3 0.3169 0.3002 0.1916 1
] | 3.043 | 0.089 | 0.5516 | 0.0849 |
MP | Ca4ZrN4 | data_[Ca8Zr2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1558]
_cell_length_b [6.1567]
_cell_length_c [9.3445]
_cell_angle_alpha [84.4326]
_cell_angle_beta [70.7938]
_cell_angle_gamma [68.5310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4ZrN4]
_chemical_formula_sum '[Ca8 Zr2 N8]'
_cell_volume [311.1283]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0501 0.7375 0.4254 1
Ca Ca1 2 0.1845 0.2718 0.1956 1
Ca Ca2 2 0.2379 0.7566 0.0059 1
Ca Ca3 2 0.4628 0.7515 0.5947 1
Zr Zr4 2 0.3926 0.2795 0.7655 1
N N5 2 0.1878 0.1567 0.9581 1
N N6 2 0.1970 0.4862 0.6201 1
N N7 2 0.3141 0.9867 0.3847 1
N N8 2 0.4234 0.5111 0.1983 1
] | 1.241 | 0.0 | 0.3556 | 0.0 |
MP | VPO4 | data_[V4P4O16]
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 [Pnma]
_cell_length_a [8.7935]
_cell_length_b [6.5885]
_cell_length_c [4.7839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VPO4]
_chemical_formula_sum '[V4 P4 O16]'
_cell_volume [277.1640]
_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 0.0000 0.0000 0.0000 1
P P1 4 0.1760 0.2500 0.4759 1
O O2 8 0.1216 0.0552 0.3317 1
O O3 4 0.1165 0.2500 0.7848 1
O O4 4 0.1452 0.7500 0.9500 1
] | 2.108 | 0.006 | 0.4668 | 0.0101 |
MP | LiMnFeO4 | data_[Li4Mn4Fe4O16]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8775]
_cell_length_b [5.9648]
_cell_length_c [8.4769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiMnFeO4]
_chemical_formula_sum '[Li4 Mn4 Fe4 O16]'
_cell_volume [297.1832]
_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 0.2500 0.3860 1
Mn Mn1 4 0.2500 0.2500 0.7500 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.0305 0.7568 1
O O4 8 0.2320 0.2500 0.9790 1
] | 0.648 | 0.007 | 0.2423 | 0.0115 |
MP | NaFeBr4 | data_[Na4Fe4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.2869]
_cell_length_b [7.7597]
_cell_length_c [7.6819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaFeBr4]
_chemical_formula_sum '[Na4 Fe4 Br16]'
_cell_volume [851.6372]
_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 0.1513 0.7500 0.5508 1
Fe Fe1 4 0.1025 0.2500 0.2972 1
Br Br2 8 0.1964 0.0050 0.2362 1
Br Br3 4 0.0332 0.7500 0.8746 1
Br Br4 4 0.0558 0.2500 0.5914 1
] | 1.016 | 0.0 | 0.3178 | 0.0 |
MP | Sr5Ca3Ti3Mn5O20 | data_[Sr20Ca12Ti12Mn20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.1098]
_cell_length_b [11.3004]
_cell_length_c [17.6123]
_cell_angle_alpha [71.3215]
_cell_angle_beta [71.8312]
_cell_angle_gamma [89.9132]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr5Ca3Ti3Mn5O20]
_chemical_formula_sum '[Sr20 Ca12 Ti12 Mn20 O80]'
_cell_volume [1978.3291]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0516 0.8020 0.3875 1
Sr Sr1 1 0.0536 0.3003 0.3878 1
Sr Sr2 1 0.1929 0.4337 0.6154 1
Sr Sr3 1 0.1934 0.9377 0.1111 1
Sr Sr4 1 0.3040 0.0624 0.3896 1
Sr Sr5 1 0.3077 0.5581 0.3892 1
Sr Sr6 1 0.4375 0.1981 0.6148 1
Sr Sr7 1 0.4389 0.6981 0.6166 1
Sr Sr8 1 0.4442 0.7001 0.1105 1
Sr Sr9 1 0.4465 0.2021 0.1104 1
Sr Sr10 1 0.5498 0.3002 0.3888 1
Sr Sr11 1 0.5532 0.8022 0.3869 1
Sr Sr12 1 0.6865 0.9345 0.6159 1
Sr Sr13 1 0.6876 0.4374 0.6150 1
Sr Sr14 1 0.6963 0.4392 0.1080 1
Sr Sr15 1 0.7985 0.5618 0.3877 1
Sr Sr16 1 0.8007 0.0627 0.3899 1
Sr Sr17 1 0.9375 0.6975 0.6159 1
Sr Sr18 1 0.9419 0.1998 0.6154 1
Sr Sr19 1 0.9422 0.2050 0.1079 1
Ca Ca20 1 0.0533 0.2921 0.8898 1
Ca Ca21 1 0.0632 0.7973 0.8869 1
Ca Ca22 1 0.1951 0.4400 0.1072 1
Ca Ca23 1 0.2027 0.9358 0.6129 1
Ca Ca24 1 0.3040 0.5670 0.8906 1
Ca Ca25 1 0.3055 0.0674 0.8925 1
Ca Ca26 1 0.5542 0.7957 0.8898 1
Ca Ca27 1 0.5603 0.2896 0.8916 1
Ca Ca28 1 0.6973 0.9358 0.1061 1
Ca Ca29 1 0.8094 0.0692 0.8903 1
Ca Ca30 1 0.8123 0.5617 0.8885 1
Ca Ca31 1 0.9482 0.7054 0.1049 1
Ti Ti32 1 0.2456 0.7499 0.9982 1
Ti Ti33 1 0.2461 0.7498 0.5019 1
Ti Ti34 1 0.2504 0.2540 0.9989 1
Ti Ti35 1 0.5006 0.5062 0.9929 1
Ti Ti36 1 0.5012 0.9998 0.9962 1
Ti Ti37 1 0.7432 0.2492 0.5029 1
Ti Ti38 1 0.7435 0.7497 0.5008 1
Ti Ti39 1 0.7553 0.7536 0.9905 1
Ti Ti40 1 0.9961 0.0001 0.9997 1
Ti Ti41 1 0.9966 0.4997 0.5003 1
Ti Ti42 1 0.9967 0.9992 0.5036 1
Ti Ti43 1 0.9999 0.5011 0.9954 1
Mn Mn44 1 0.1351 0.5948 0.2472 1
Mn Mn45 1 0.1357 0.5930 0.7544 1
Mn Mn46 1 0.1384 0.1019 0.2488 1
Mn Mn47 1 0.1397 0.0903 0.7556 1
Mn Mn48 1 0.2470 0.2475 0.5022 1
Mn Mn49 1 0.3849 0.9023 0.7578 1
Mn Mn50 1 0.3849 0.4053 0.2459 1
Mn Mn51 1 0.3870 0.3990 0.7595 1
Mn Mn52 1 0.3895 0.9049 0.2472 1
Mn Mn53 1 0.4937 0.9972 0.5036 1
Mn Mn54 1 0.4956 0.4996 0.5029 1
Mn Mn55 1 0.6356 0.5894 0.7557 1
Mn Mn56 1 0.6402 0.0914 0.7552 1
Mn Mn57 1 0.6438 0.0945 0.2439 1
Mn Mn58 1 0.6470 0.6040 0.2416 1
Mn Mn59 1 0.7468 0.2498 0.9966 1
Mn Mn60 1 0.8854 0.9033 0.2476 1
Mn Mn61 1 0.8895 0.4011 0.7537 1
Mn Mn62 1 0.8925 0.9043 0.7525 1
Mn Mn63 1 0.8943 0.4084 0.2455 1
O O64 1 0.0437 0.6021 0.8734 1
O O65 1 0.0478 0.0893 0.8699 1
O O66 1 0.0491 0.5811 0.3733 1
O O67 1 0.0503 0.0819 0.3757 1
O O68 1 0.0668 0.9361 0.2465 1
O O69 1 0.0709 0.4184 0.7601 1
O O70 1 0.0795 0.9250 0.7519 1
O O71 1 0.0820 0.4245 0.2404 1
O O72 1 0.1108 0.6182 0.0115 1
O O73 1 0.1135 0.1100 0.5125 1
O O74 1 0.1150 0.1186 0.0066 1
O O75 1 0.1152 0.6209 0.5092 1
O O76 1 0.1200 0.3834 0.4952 1
O O77 1 0.1223 0.8778 0.4937 1
O O78 1 0.1245 0.8833 0.9839 1
O O79 1 0.1293 0.3902 0.9812 1
O O80 1 0.1683 0.7135 0.1236 1
O O81 1 0.1755 0.2217 0.1206 1
O O82 1 0.1765 0.7095 0.6287 1
O O83 1 0.1778 0.1931 0.6405 1
O O84 1 0.2890 0.7783 0.8756 1
O O85 1 0.2949 0.2854 0.8728 1
O O86 1 0.3045 0.7941 0.3734 1
O O87 1 0.3123 0.3052 0.3635 1
O O88 1 0.3141 0.0723 0.7625 1
O O89 1 0.3165 0.5586 0.7619 1
O O90 1 0.3167 0.5669 0.2485 1
O O91 1 0.3224 0.0741 0.2476 1
O O92 1 0.3574 0.6199 0.0113 1
O O93 1 0.3631 0.1265 0.0084 1
O O94 1 0.3660 0.6227 0.5086 1
O O95 1 0.3701 0.1149 0.5078 1
O O96 1 0.3713 0.8757 0.4942 1
O O97 1 0.3748 0.3825 0.9837 1
O O98 1 0.3751 0.8786 0.9832 1
O O99 1 0.3788 0.3803 0.4975 1
O O100 1 0.4134 0.9102 0.6386 1
O O101 1 0.4203 0.4178 0.1257 1
O O102 1 0.4222 0.9143 0.1217 1
O O103 1 0.4253 0.4172 0.6445 1
O O104 1 0.5361 0.5982 0.8744 1
O O105 1 0.5383 0.0941 0.8753 1
O O106 1 0.5626 0.0816 0.3579 1
O O107 1 0.5644 0.4127 0.7632 1
O O108 1 0.5662 0.4439 0.2448 1
O O109 1 0.5689 0.9196 0.7610 1
O O110 1 0.5689 0.5899 0.3559 1
O O111 1 0.5793 0.9346 0.2376 1
O O112 1 0.6123 0.6202 0.0076 1
O O113 1 0.6135 0.1106 0.0094 1
O O114 1 0.6164 0.6211 0.5076 1
O O115 1 0.6185 0.1213 0.5070 1
O O116 1 0.6212 0.3905 0.9835 1
O O117 1 0.6229 0.8775 0.4952 1
O O118 1 0.6246 0.3792 0.4950 1
O O119 1 0.6266 0.8841 0.9828 1
O O120 1 0.6750 0.6994 0.6300 1
O O121 1 0.6753 0.7157 0.1250 1
O O122 1 0.6781 0.2027 0.6284 1
O O123 1 0.6796 0.2087 0.1266 1
O O124 1 0.7959 0.7777 0.8731 1
O O125 1 0.7969 0.2818 0.8736 1
O O126 1 0.8005 0.7951 0.3733 1
O O127 1 0.8056 0.3012 0.3717 1
O O128 1 0.8167 0.5663 0.7613 1
O O129 1 0.8173 0.0754 0.2469 1
O O130 1 0.8237 0.0711 0.7610 1
O O131 1 0.8257 0.5849 0.2379 1
O O132 1 0.8630 0.6263 0.0109 1
O O133 1 0.8648 0.6234 0.5082 1
O O134 1 0.8658 0.1237 0.5091 1
O O135 1 0.8670 0.1107 0.0093 1
O O136 1 0.8712 0.8751 0.4940 1
O O137 1 0.8726 0.3771 0.4947 1
O O138 1 0.8764 0.8799 0.9812 1
O O139 1 0.8827 0.3872 0.9819 1
O O140 1 0.9205 0.9162 0.6286 1
O O141 1 0.9229 0.9056 0.1220 1
O O142 1 0.9256 0.4211 0.6281 1
O O143 1 0.9262 0.4163 0.1217 1
] | 0.11 | 0.064 | 0.0692 | 0.0659 |
MP | LiMg30TiO32 | data_[Li1Mg30Ti1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5231]
_cell_length_b [8.5231]
_cell_length_c [8.4911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiMg30TiO32]
_chemical_formula_sum '[Li1 Mg30 Ti1 O32]'
_cell_volume [616.8233]
_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
Mg Mg1 8 0.0000 0.2548 0.2514 1
Mg Mg2 8 0.2542 0.5000 0.2470 1
Mg Mg3 4 0.2516 0.2516 0.5000 1
Mg Mg4 4 0.2554 0.2554 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Ti Ti9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2487 0.2487 0.2500 1
O O11 4 0.0000 0.2472 0.5000 1
O O12 4 0.0000 0.2472 0.0000 1
O O13 4 0.0000 0.5000 0.2507 1
O O14 4 0.2427 0.5000 0.0000 1
O O15 4 0.2481 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2408 1
O O17 2 0.5000 0.5000 0.2561 1
] | 0.234 | 0.017 | 0.1213 | 0.0232 |
MP | AgH12C4S2N5O3 | data_[Ag8H96C32S16N40O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.6395]
_cell_length_b [6.7767]
_cell_length_c [18.9315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgH12C4S2N5O3]
_chemical_formula_sum '[Ag8 H96 C32 S16 N40 O24]'
_cell_volume [2519.3504]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.1950 0.7500 1
Ag Ag1 4 0.0000 0.3069 0.2500 1
H H2 8 0.0140 0.2560 0.0259 1
H H3 8 0.0208 0.1403 0.3983 1
H H4 8 0.0599 0.1019 0.4828 1
H H5 8 0.1062 0.2019 0.8683 1
H H6 8 0.1095 0.2731 0.1346 1
H H7 8 0.1229 0.3790 0.4719 1
H H8 8 0.1427 0.3659 0.7408 1
H H9 8 0.1597 0.3409 0.9245 1
H H10 8 0.1696 0.1336 0.0867 1
H H11 8 0.2014 0.1655 0.6253 1
H H12 8 0.2158 0.2386 0.7740 1
H H13 8 0.2239 0.4081 0.7019 1
C C14 8 0.0337 0.2102 0.4492 1
C C15 8 0.0664 0.4653 0.9008 1
C C16 8 0.1420 0.0188 0.1824 1
C C17 8 0.1911 0.2967 0.7258 1
S S18 8 0.0102 0.4421 0.6453 1
S S19 8 0.1007 0.0584 0.2614 1
N N20 8 0.0795 0.3757 0.4404 1
N N21 8 0.1129 0.3207 0.9004 1
N N22 8 0.1379 0.1488 0.1292 1
N N23 8 0.1806 0.1421 0.6738 1
N N24 8 0.2452 0.4831 0.5206 1
O O25 8 0.1874 0.4347 0.5449 1
O O26 8 0.2018 0.0321 0.4425 1
O O27 8 0.2478 0.4519 0.9567 1
] | 2.899 | 0.232 | 0.5401 | 0.1738 |
MP | KNaAl6Si6(HO6)4 | data_[K4Na4Al24Si24H16O96]
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
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0605]
_cell_length_b [10.4226]
_cell_length_c [19.9760]
_cell_angle_alpha [95.5055]
_cell_angle_beta [90.0675]
_cell_angle_gamma [89.9978]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KNaAl6Si6(HO6)4]
_chemical_formula_sum '[K4 Na4 Al24 Si24 H16 O96]'
_cell_volume [1877.6998]
_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 0.0972 0.4979 0.7500 1
K K1 1 0.5991 0.2513 0.7499 1
K K2 1 0.9017 0.9997 0.2498 1
K K3 1 0.9021 0.5000 0.2498 1
Na Na4 1 0.1233 0.0014 0.7487 1
Na Na5 1 0.4239 0.2503 0.2494 1
Na Na6 1 0.4243 0.7495 0.2502 1
Na Na7 1 0.5699 0.7480 0.7509 1
Al Al8 1 0.0838 0.8774 0.9986 1
Al Al9 1 0.0842 0.3765 0.9988 1
Al Al10 1 0.0850 0.1224 0.5008 1
Al Al11 1 0.0852 0.6230 0.5011 1
Al Al12 1 0.2567 0.7726 0.8614 1
Al Al13 1 0.2582 0.2692 0.8620 1
Al Al14 1 0.2590 0.2282 0.6379 1
Al Al15 1 0.2595 0.7291 0.6380 1
Al Al16 1 0.4127 0.8765 0.9989 1
Al Al17 1 0.4135 0.3761 0.9990 1
Al Al18 1 0.4142 0.1233 0.5009 1
Al Al19 1 0.4142 0.6235 0.5005 1
Al Al20 1 0.5822 0.1284 0.0006 1
Al Al21 1 0.5823 0.6291 0.0007 1
Al Al22 1 0.5832 0.8707 0.4991 1
Al Al23 1 0.5834 0.3713 0.4988 1
Al Al24 1 0.7371 0.2332 0.1380 1
Al Al25 1 0.7373 0.7333 0.1378 1
Al Al26 1 0.7375 0.7664 0.3618 1
Al Al27 1 0.7376 0.2665 0.3618 1
Al Al28 1 0.9114 0.1257 0.0015 1
Al Al29 1 0.9122 0.6260 0.0010 1
Al Al30 1 0.9125 0.8736 0.4986 1
Al Al31 1 0.9133 0.3740 0.4982 1
Si Si32 1 0.0694 0.2305 0.1374 1
Si Si33 1 0.0695 0.7304 0.1370 1
Si Si34 1 0.0697 0.7692 0.3625 1
Si Si35 1 0.0698 0.2691 0.3624 1
Si Si36 1 0.2426 0.9749 0.1369 1
Si Si37 1 0.2429 0.4748 0.1368 1
Si Si38 1 0.2431 0.5249 0.3628 1
Si Si39 1 0.2432 0.0247 0.3629 1
Si Si40 1 0.4280 0.5128 0.8619 1
Si Si41 1 0.4283 0.0106 0.8611 1
Si Si42 1 0.4296 0.9870 0.6385 1
Si Si43 1 0.4305 0.4888 0.6378 1
Si Si44 1 0.5663 0.9928 0.1381 1
Si Si45 1 0.5667 0.4928 0.1383 1
Si Si46 1 0.5669 0.5068 0.3612 1
Si Si47 1 0.5669 0.0070 0.3618 1
Si Si48 1 0.7533 0.0275 0.8633 1
Si Si49 1 0.7546 0.5297 0.8632 1
Si Si50 1 0.7551 0.9700 0.6368 1
Si Si51 1 0.7565 0.4724 0.6360 1
Si Si52 1 0.9274 0.2715 0.8631 1
Si Si53 1 0.9275 0.7742 0.8619 1
Si Si54 1 0.9290 0.2257 0.6368 1
Si Si55 1 0.9295 0.7282 0.6375 1
H H56 1 0.1421 0.0647 0.9319 1
H H57 1 0.1424 0.9364 0.5691 1
H H58 1 0.1428 0.5632 0.9311 1
H H59 1 0.1454 0.4350 0.5672 1
H H60 1 0.3404 0.6834 0.0552 1
H H61 1 0.3408 0.1835 0.0549 1
H H62 1 0.3410 0.8166 0.4449 1
H H63 1 0.3415 0.3160 0.4445 1
H H64 1 0.6547 0.8219 0.9439 1
H H65 1 0.6566 0.3219 0.9456 1
H H66 1 0.6567 0.1783 0.5555 1
H H67 1 0.6568 0.6776 0.5549 1
H H68 1 0.8526 0.9386 0.0689 1
H H69 1 0.8537 0.0602 0.4304 1
H H70 1 0.8537 0.4398 0.0692 1
H H71 1 0.8539 0.5610 0.4310 1
O O72 1 0.0553 0.2320 0.0554 1
O O73 1 0.0557 0.7321 0.0549 1
O O74 1 0.0561 0.0253 0.9505 1
O O75 1 0.0563 0.7677 0.4446 1
O O76 1 0.0563 0.2676 0.4444 1
O O77 1 0.0570 0.5242 0.9501 1
O O78 1 0.0572 0.9750 0.5494 1
O O79 1 0.0586 0.4748 0.5494 1
O O80 1 0.0822 0.8045 0.8265 1
O O81 1 0.0829 0.2954 0.8278 1
O O82 1 0.0840 0.1979 0.6727 1
O O83 1 0.0851 0.7011 0.6723 1
O O84 1 0.1323 0.8726 0.1695 1
O O85 1 0.1325 0.6271 0.3301 1
O O86 1 0.1325 0.3727 0.1697 1
O O87 1 0.1327 0.1269 0.3300 1
O O88 1 0.1912 0.1240 0.1607 1
O O89 1 0.1914 0.6240 0.1602 1
O O90 1 0.1915 0.3757 0.3392 1
O O91 1 0.1915 0.8756 0.3392 1
O O92 1 0.2462 0.9476 0.0555 1
O O93 1 0.2467 0.4470 0.0554 1
O O94 1 0.2471 0.0521 0.4442 1
O O95 1 0.2473 0.5525 0.4442 1
O O96 1 0.2481 0.8158 0.9484 1
O O97 1 0.2488 0.3127 0.9490 1
O O98 1 0.2494 0.1850 0.5509 1
O O99 1 0.2501 0.6857 0.5510 1
O O100 1 0.2998 0.1065 0.8385 1
O O101 1 0.3008 0.8916 0.6611 1
O O102 1 0.3013 0.6108 0.8407 1
O O103 1 0.3043 0.3903 0.6589 1
O O104 1 0.3876 0.3694 0.8282 1
O O105 1 0.3902 0.1304 0.6723 1
O O106 1 0.3918 0.8665 0.8263 1
O O107 1 0.3930 0.6328 0.6727 1
O O108 1 0.4052 0.9519 0.1701 1
O O109 1 0.4053 0.5476 0.3293 1
O O110 1 0.4054 0.4520 0.1701 1
O O111 1 0.4056 0.0478 0.3297 1
O O112 1 0.4314 0.7295 0.0487 1
O O113 1 0.4322 0.2293 0.0488 1
O O114 1 0.4323 0.7704 0.4508 1
O O115 1 0.4328 0.2701 0.4510 1
O O116 1 0.4466 0.0193 0.9439 1
O O117 1 0.4481 0.5193 0.9445 1
O O118 1 0.4486 0.9797 0.5559 1
O O119 1 0.4490 0.4812 0.5551 1
O O120 1 0.5463 0.9863 0.0555 1
O O121 1 0.5471 0.4864 0.0557 1
O O122 1 0.5474 0.0133 0.4444 1
O O123 1 0.5476 0.5134 0.4437 1
O O124 1 0.5637 0.7761 0.9510 1
O O125 1 0.5649 0.2758 0.9509 1
O O126 1 0.5655 0.7234 0.5485 1
O O127 1 0.5655 0.2242 0.5488 1
O O128 1 0.5906 0.0494 0.8304 1
O O129 1 0.5911 0.5510 0.8300 1
O O130 1 0.5923 0.9470 0.6701 1
O O131 1 0.5936 0.4521 0.6689 1
O O132 1 0.6032 0.1371 0.1729 1
O O133 1 0.6036 0.8626 0.3270 1
O O134 1 0.6036 0.6373 0.1728 1
O O135 1 0.6037 0.3624 0.3266 1
O O136 1 0.6943 0.8956 0.1587 1
O O137 1 0.6943 0.6042 0.3404 1
O O138 1 0.6945 0.3955 0.1590 1
O O139 1 0.6948 0.1041 0.3412 1
O O140 1 0.7470 0.1889 0.0512 1
O O141 1 0.7477 0.6895 0.0510 1
O O142 1 0.7480 0.8102 0.4486 1
O O143 1 0.7483 0.3107 0.4486 1
O O144 1 0.7489 0.0558 0.9447 1
O O145 1 0.7494 0.5578 0.9444 1
O O146 1 0.7497 0.9416 0.5555 1
O O147 1 0.7514 0.4442 0.5548 1
O O148 1 0.8020 0.8780 0.8399 1
O O149 1 0.8059 0.1198 0.6587 1
O O150 1 0.8078 0.6212 0.6600 1
O O151 1 0.8081 0.3807 0.8407 1
O O152 1 0.8634 0.1297 0.8302 1
O O153 1 0.8655 0.3685 0.6690 1
O O154 1 0.8656 0.6310 0.8299 1
O O155 1 0.8684 0.8708 0.6701 1
O O156 1 0.9128 0.2060 0.1721 1
O O157 1 0.9131 0.7059 0.1717 1
O O158 1 0.9131 0.7938 0.3278 1
O O159 1 0.9131 0.2936 0.3277 1
O O160 1 0.9384 0.9776 0.0499 1
O O161 1 0.9392 0.0216 0.4500 1
O O162 1 0.9392 0.4782 0.0497 1
O O163 1 0.9401 0.5220 0.4498 1
O O164 1 0.9406 0.2701 0.9451 1
O O165 1 0.9429 0.7294 0.5554 1
O O166 1 0.9429 0.7708 0.9439 1
O O167 1 0.9435 0.2292 0.5550 1
] | 4.461 | 0.016 | 0.6447 | 0.0221 |
MP | Sn2SbSe2I3 | data_[Sn8Sb4Se8I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3460]
_cell_length_b [15.0012]
_cell_length_c [19.0384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sn2SbSe2I3]
_chemical_formula_sum '[Sn8 Sb4 Se8 I12]'
_cell_volume [1241.2272]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.1232 0.4967 1
Sn Sn1 4 0.0000 0.1374 0.9852 1
Sb Sb2 4 0.0000 0.2094 0.2050 1
Se Se3 4 0.0000 0.2763 0.4191 1
Se Se4 4 0.0000 0.2800 0.0809 1
I I5 4 0.0000 0.1584 0.7488 1
I I6 4 0.0000 0.4265 0.6572 1
I I7 4 0.0000 0.4453 0.8910 1
] | 1.045 | 0.061 | 0.3229 | 0.0635 |
MP | Li2Fe2(CO3)3 | data_[Li4Fe4C6O18]
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 [P1]
_cell_length_a [7.5013]
_cell_length_b [7.5154]
_cell_length_c [7.5688]
_cell_angle_alpha [107.9786]
_cell_angle_beta [108.1873]
_cell_angle_gamma [107.7779]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Fe2(CO3)3]
_chemical_formula_sum '[Li4 Fe4 C6 O18]'
_cell_volume [345.3966]
_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 0.1238 0.3855 0.6587 1
Li Li1 1 0.1523 0.1562 0.1576 1
Li Li2 1 0.3869 0.6571 0.1260 1
Li Li3 1 0.6587 0.1268 0.3857 1
Fe Fe4 1 0.4620 0.9679 0.8552 1
Fe Fe5 1 0.5772 0.5732 0.5828 1
Fe Fe6 1 0.8563 0.4642 0.9702 1
Fe Fe7 1 0.9642 0.8527 0.4628 1
C C8 1 0.0754 0.7537 0.8419 1
C C9 1 0.2061 0.6106 0.4126 1
C C10 1 0.4060 0.2015 0.6070 1
C C11 1 0.6132 0.4124 0.2019 1
C C12 1 0.7540 0.8410 0.0757 1
C C13 1 0.8399 0.0759 0.7530 1
O O14 1 0.0429 0.6265 0.3064 1
O O15 1 0.0913 0.6022 0.8915 1
O O16 1 0.2179 0.9432 0.9634 1
O O17 1 0.2574 0.6452 0.6045 1
O O18 1 0.3035 0.0411 0.6277 1
O O19 1 0.3134 0.3064 0.5483 1
O O20 1 0.3183 0.5596 0.3267 1
O O21 1 0.5672 0.3309 0.3177 1
O O22 1 0.5997 0.8878 0.0868 1
O O23 1 0.6010 0.2581 0.6442 1
O O24 1 0.6287 0.3017 0.0412 1
O O25 1 0.6448 0.6031 0.2436 1
O O26 1 0.6710 0.9225 0.7102 1
O O27 1 0.7140 0.6741 0.9219 1
O O28 1 0.8879 0.0899 0.6013 1
O O29 1 0.9213 0.7077 0.6718 1
O O30 1 0.9415 0.9623 0.2221 1
O O31 1 0.9637 0.2204 0.9409 1
] | 3.99 | 0.077 | 0.6171 | 0.076 |
MP | Lu2Mo4O15 | data_[Lu4Mo8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8412]
_cell_length_b [9.5882]
_cell_length_c [10.5870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Lu2Mo4O15]
_chemical_formula_sum '[Lu4 Mo8 O30]'
_cell_volume [671.1134]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.2903 0.5229 0.2246 1
Mo Mo1 4 0.1222 0.5963 0.6574 1
Mo Mo2 4 0.4192 0.2429 0.4894 1
O O3 4 0.0485 0.5270 0.7940 1
O O4 4 0.1154 0.7190 0.1486 1
O O5 4 0.2563 0.1340 0.8805 1
O O6 4 0.2788 0.1489 0.5830 1
O O7 4 0.3827 0.5551 0.6848 1
O O8 4 0.3829 0.6652 0.3971 1
O O9 4 0.4740 0.6252 0.1045 1
O O10 2 0.0000 0.0000 0.0000 1
] | 3.304 | 0.028 | 0.5713 | 0.0345 |
MP | NaFe5O8 | data_[Na4Fe20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.6219]
_cell_length_b [8.6219]
_cell_length_c [8.6219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [NaFe5O8]
_chemical_formula_sum '[Na4 Fe20 O32]'
_cell_volume [640.9325]
_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 0.1250 0.8750 0.3750 1
Fe Fe1 12 0.1221 0.6250 0.1279 1
Fe Fe2 8 0.0032 0.4968 0.5032 1
O O3 24 0.1093 0.1391 0.8654 1
O O4 8 0.1136 0.6136 0.8864 1
] | 1.674 | 0.084 | 0.4166 | 0.0813 |
MP | CoH4(CO3)2 | data_[Co4H16C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5603]
_cell_length_b [5.5154]
_cell_length_c [9.8045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH4(CO3)2]
_chemical_formula_sum '[Co4 H16 C8 O24]'
_cell_volume [529.8017]
_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 0.4193 0.2500 1
H H1 8 0.1495 0.6508 0.6409 1
H H2 8 0.2450 0.1147 0.6478 1
C C3 8 0.0515 0.0811 0.8521 1
O O4 8 0.0891 0.2858 0.9274 1
O O5 8 0.0907 0.1230 0.4288 1
O O6 8 0.1618 0.4197 0.2430 1
] | 1.96 | 0.028 | 0.4507 | 0.0345 |
MP | Li7Fe4(PO4)6 | data_[Li28Fe16P24O96]
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 [Cc]
_cell_length_a [14.0921]
_cell_length_b [13.6297]
_cell_length_c [9.7440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li7Fe4(PO4)6]
_chemical_formula_sum '[Li28 Fe16 P24 O96]'
_cell_volume [1869.5913]
_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
[
Li Li0 4 0.1358 0.4179 0.3388 1
Li Li1 4 0.1515 0.2027 0.2240 1
Li Li2 4 0.1846 0.0357 0.4612 1
Li Li3 4 0.2490 0.2540 0.4985 1
Li Li4 4 0.3076 0.4753 0.5415 1
Li Li5 4 0.3439 0.3114 0.7862 1
Li Li6 4 0.3773 0.0897 0.6520 1
Fe Fe7 4 0.0034 0.2532 0.7564 1
Fe Fe8 4 0.1111 0.3591 0.9705 1
Fe Fe9 4 0.3905 0.1398 0.0298 1
Fe Fe10 4 0.4997 0.4689 0.2527 1
P P11 4 0.0132 0.1598 0.4530 1
P P12 4 0.1089 0.4406 0.6430 1
P P13 4 0.2034 0.1496 0.8258 1
P P14 4 0.3018 0.3471 0.1692 1
P P15 4 0.3871 0.0611 0.3522 1
P P16 4 0.4840 0.3439 0.5532 1
O O17 4 0.0225 0.1455 0.6139 1
O O18 4 0.0273 0.3598 0.6211 1
O O19 4 0.0354 0.0632 0.1134 1
O O20 4 0.0471 0.2447 0.0939 1
O O21 4 0.0656 0.4569 0.1179 1
O O22 4 0.1156 0.1694 0.4071 1
O O23 4 0.1356 0.2403 0.8292 1
O O24 4 0.1437 0.0536 0.8045 1
O O25 4 0.1488 0.4393 0.7934 1
O O26 4 0.1832 0.4119 0.5384 1
O O27 4 0.2280 0.3225 0.2760 1
O O28 4 0.2550 0.1388 0.9702 1
O O29 4 0.2577 0.3647 0.0242 1
O O30 4 0.2741 0.1719 0.7148 1
O O31 4 0.3076 0.0928 0.4447 1
O O32 4 0.3582 0.0539 0.1959 1
O O33 4 0.3593 0.4428 0.2050 1
O O34 4 0.3697 0.2543 0.1695 1
O O35 4 0.3806 0.3388 0.5968 1
O O36 4 0.4261 0.0428 0.8917 1
O O37 4 0.4469 0.2522 0.9141 1
O O38 4 0.4629 0.4316 0.8876 1
O O39 4 0.4684 0.1381 0.3777 1
O O40 4 0.4779 0.3553 0.3909 1
] | 1.155 | 0.051 | 0.3417 | 0.0552 |
MP | Cs3TlO3 | data_[Cs12Tl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3580]
_cell_length_b [7.4938]
_cell_length_c [12.1913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3TlO3]
_chemical_formula_sum '[Cs12 Tl4 O12]'
_cell_volume [760.8000]
_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 0.0557 0.1278 0.6552 1
Cs Cs1 4 0.3544 0.1798 0.4255 1
Cs Cs2 4 0.3702 0.6931 0.3083 1
Tl Tl3 4 0.1621 0.5901 0.5675 1
O O4 4 0.1008 0.0421 0.9010 1
O O5 4 0.2537 0.6453 0.0371 1
O O6 4 0.3047 0.0629 0.1909 1
] | 1.585 | 0.0 | 0.4051 | 0.0 |
MP | Ta6TiTl2O18 | data_[Ta12Ti2Tl4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.1884]
_cell_length_b [7.6302]
_cell_length_c [8.3478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ta6TiTl2O18]
_chemical_formula_sum '[Ta12 Ti2 Tl4 O36]'
_cell_volume [840.0369]
_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 0.0824 0.7461 0.8487 1
Ta Ta1 4 0.0835 0.2505 0.8484 1
Ta Ta2 4 0.1678 0.9966 0.1514 1
Ti Ti3 2 0.0000 0.9993 0.5000 1
Tl Tl4 4 0.1806 0.4577 0.3072 1
O O5 4 0.0506 0.4990 0.8404 1
O O6 4 0.0606 0.1815 0.6380 1
O O7 4 0.0610 0.8196 0.6390 1
O O8 4 0.0709 0.7875 0.1006 1
O O9 4 0.0713 0.2123 0.1012 1
O O10 4 0.1213 0.0013 0.3617 1
O O11 4 0.1421 0.9994 0.8991 1
O O12 4 0.2241 0.3259 0.8406 1
O O13 4 0.2246 0.6737 0.8392 1
] | 2.943 | 0.0 | 0.5437 | 0.0 |
MP | Sr3YRhO6 | data_[Sr18Y6Rh6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.8796]
_cell_length_b [9.8796]
_cell_length_c [11.4538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3YRhO6]
_chemical_formula_sum '[Sr18 Y6 Rh6 O36]'
_cell_volume [968.1796]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 18 0.0000 0.3687 0.7500 1
Y Y1 6 0.0000 0.0000 0.2500 1
Rh Rh2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0224 0.1792 0.8873 1
] | 2.151 | 0.0 | 0.4714 | 0.0 |
MP | Sr2VMoO6 | data_[Sr16V8Mo8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [7.9910]
_cell_length_b [8.0369]
_cell_length_c [16.0578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Sr2VMoO6]
_chemical_formula_sum '[Sr16 V8 Mo8 O48]'
_cell_volume [1031.2752]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.1151 1
Sr Sr1 8 0.2500 0.2500 0.3850 1
V V2 4 0.0000 0.0000 0.4998 1
V V3 4 0.0000 0.0000 0.9998 1
Mo Mo4 4 0.0000 0.0000 0.2501 1
Mo Mo5 4 0.0000 0.0000 0.7500 1
O O6 8 0.0000 0.2496 0.5000 1
O O7 8 0.0000 0.2496 0.7502 1
O O8 8 0.2370 0.0000 0.0002 1
O O9 8 0.2400 0.0000 0.2500 1
O O10 4 0.0000 0.0000 0.1244 1
O O11 4 0.0000 0.0000 0.3757 1
O O12 4 0.0000 0.0000 0.6245 1
O O13 4 0.0000 0.0000 0.8759 1
] | 0.37 | 0.011 | 0.1675 | 0.0164 |
MP | LaZnAgAs2 | data_[La1Zn1Ag1As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3758]
_cell_length_b [4.3758]
_cell_length_c [7.0286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [LaZnAgAs2]
_chemical_formula_sum '[La1 Zn1 Ag1 As2]'
_cell_volume [116.5501]
_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
[
La La0 1 0.3333 0.6667 0.9863 1
Zn Zn1 1 0.0000 0.0000 0.3754 1
Ag Ag2 1 0.6667 0.3333 0.6380 1
As As3 1 0.0000 0.0000 0.7504 1
As As4 1 0.6667 0.3333 0.2499 1
] | 0.248 | 0.015 | 0.1264 | 0.021 |
MP | H7IN2 | data_[H28I4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.3580]
_cell_length_b [7.3723]
_cell_length_c [9.7471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H7IN2]
_chemical_formula_sum '[H28 I4 N8]'
_cell_volume [528.7315]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0732 0.2450 0.0416 1
H H1 8 0.1705 0.1558 0.9029 1
H H2 8 0.2341 0.0886 0.0583 1
H H3 4 0.0000 0.0000 0.0000 1
I I4 4 0.0000 0.4893 0.7500 1
N N5 8 0.1237 0.1273 0.9996 1
] | 3.693 | 0.0 | 0.5982 | 0.0 |
MP | Ba4Ti3O10 | data_[Ba16Ti12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.7420]
_cell_length_b [5.7537]
_cell_length_c [29.5654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba4Ti3O10]
_chemical_formula_sum '[Ba16 Ti12 O40]'
_cell_volume [976.7779]
_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 0.0000 0.0032 0.9328 1
Ba Ba1 8 0.0000 0.0052 0.7986 1
Ti Ti2 8 0.0000 0.0204 0.6374 1
Ti Ti3 4 0.0000 0.0000 0.5000 1
O O4 16 0.2457 0.2416 0.6369 1
O O5 8 0.0000 0.0025 0.4322 1
O O6 8 0.0000 0.0047 0.2963 1
O O7 8 0.2500 0.2500 0.0000 1
] | 1.865 | 0.025 | 0.4398 | 0.0315 |
MP | Li3Mg5Bi3Pb | data_[Li9Mg15Bi9Pb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.8927]
_cell_length_b [4.8927]
_cell_length_c [47.0140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li3Mg5Bi3Pb]
_chemical_formula_sum '[Li9 Mg15 Bi9 Pb3]'
_cell_volume [974.6750]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.1250 1
Li Li1 3 0.0000 0.0000 0.6249 1
Li Li2 3 0.0000 0.0000 0.8749 1
Mg Mg3 3 0.0000 0.0000 0.2502 1
Mg Mg4 3 0.0000 0.0000 0.3744 1
Mg Mg5 3 0.0000 0.0000 0.5005 1
Mg Mg6 3 0.0000 0.0000 0.7496 1
Mg Mg7 3 0.0000 0.0000 0.9999 1
Bi Bi8 3 0.0000 0.0000 0.1874 1
Bi Bi9 3 0.0000 0.0000 0.4381 1
Bi Bi10 3 0.0000 0.0000 0.9375 1
Pb Pb11 3 0.0000 0.0000 0.6876 1
] | 0.201 | 0.027 | 0.1086 | 0.0335 |
MP | FeH12C2S2(O2F)6 | data_[Fe2H24C4S4O24F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8023]
_cell_length_b [7.0525]
_cell_length_c [6.6720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [FeH12C2S2(O2F)6]
_chemical_formula_sum '[Fe2 H24 C4 S4 O24 F12]'
_cell_volume [859.0552]
_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
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
H H1 8 0.0670 0.1132 0.6897 1
H H2 8 0.0822 0.2596 0.2894 1
H H3 8 0.0896 0.3131 0.0621 1
C C4 4 0.2249 0.5000 0.7088 1
S S5 4 0.1233 0.5000 0.6851 1
O O6 8 0.0743 0.2144 0.1464 1
O O7 8 0.0973 0.3256 0.5716 1
O O8 4 0.0484 0.0000 0.7466 1
O O9 4 0.1161 0.5000 0.8997 1
F F10 8 0.2442 0.1559 0.1892 1
F F11 4 0.2376 0.5000 0.5171 1
] | 4.313 | 0.13 | 0.6363 | 0.1133 |
MP | Li4V2Co3Sb3O16 | data_[Li8V4Co6Sb6O32]
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
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6533]
_cell_length_b [6.0982]
_cell_length_c [9.7402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4V2Co3Sb3O16]
_chemical_formula_sum '[Li8 V4 Co6 Sb6 O32]'
_cell_volume [632.6960]
_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 0.0061 0.0000 0.4921 1
Li Li1 2 0.0217 0.0000 0.0194 1
Li Li2 2 0.1755 0.5000 0.5966 1
Li Li3 2 0.3304 0.0000 0.1133 1
V V4 2 0.1527 0.5000 0.0244 1
V V5 2 0.3216 0.0000 0.5000 1
Co Co6 4 0.0745 0.2672 0.2834 1
Co Co7 2 0.1709 0.0000 0.7845 1
Sb Sb8 4 0.4186 0.2475 0.7848 1
Sb Sb9 2 0.3234 0.5000 0.2866 1
O O10 4 0.0767 0.2431 0.8964 1
O O11 4 0.2416 0.2820 0.1555 1
O O12 4 0.2695 0.2246 0.6603 1
O O13 4 0.4074 0.2521 0.4072 1
O O14 2 0.0134 0.5000 0.1472 1
O O15 2 0.1676 0.5000 0.3965 1
O O16 2 0.1770 0.0000 0.4187 1
O O17 2 0.3434 0.5000 0.8967 1
O O18 2 0.3437 0.0000 0.8971 1
O O19 2 0.4863 0.0000 0.6614 1
O O20 2 0.4918 0.5000 0.2022 1
O O21 2 0.4962 0.5000 0.6797 1
] | 0.884 | 0.249 | 0.293 | 0.1829 |
MP | Zr2CuRu | data_[Zr4Cu2Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.9937]
_cell_length_b [10.8938]
_cell_length_c [15.3503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr2CuRu]
_chemical_formula_sum '[Zr4 Cu2 Ru2]'
_cell_volume [1671.1825]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.2270 0.5000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Ru Ru2 2 0.0000 0.5000 0.5000 1
] | 0.169 | 3.358 | 0.0956 | 0.8296 |
MP | LiAlSiO4 | data_[Li3Al3Si3O12]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [5.3507]
_cell_length_b [5.3507]
_cell_length_c [11.0946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [LiAlSiO4]
_chemical_formula_sum '[Li3 Al3 Si3 O12]'
_cell_volume [275.0852]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.1667 1
Al Al1 3 0.0000 0.5000 0.1667 1
Si Si2 3 0.0000 0.5000 0.6667 1
O O3 12 0.1855 0.3998 0.7511 1
] | 4.694 | 0.02 | 0.6574 | 0.0264 |
MP | Ba2Co(PO4)2 | data_[Ba8Co4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3856]
_cell_length_b [9.0197]
_cell_length_c [17.0980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2Co(PO4)2]
_chemical_formula_sum '[Ba8 Co4 P8 O32]'
_cell_volume [792.6839]
_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 0.3105 0.7022 0.0186 1
Ba Ba1 4 0.4788 0.1560 0.7306 1
Co Co2 4 0.0956 0.0171 0.8645 1
P P3 4 0.0821 0.1096 0.3339 1
P P4 4 0.3146 0.0933 0.0766 1
O O5 4 0.1063 0.0248 0.2567 1
O O6 4 0.1335 0.2076 0.1004 1
O O7 4 0.1862 0.2290 0.8297 1
O O8 4 0.2068 0.6121 0.1657 1
O O9 4 0.2502 0.5615 0.6071 1
O O10 4 0.2585 0.0309 0.4117 1
O O11 4 0.2831 0.0988 0.9845 1
O O12 4 0.3956 0.6327 0.3748 1
] | 1.464 | 0.001 | 0.3887 | 0.0024 |
MP | Cs2TeS3 | data_[Cs16Te8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2848]
_cell_length_b [13.0431]
_cell_length_c [17.6448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2TeS3]
_chemical_formula_sum '[Cs16 Te8 S24]'
_cell_volume [1950.6318]
_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 4 0.1224 0.2276 0.5840 1
Cs Cs1 4 0.3031 0.0876 0.8767 1
Cs Cs2 4 0.3316 0.6339 0.1514 1
Cs Cs3 4 0.3807 0.6491 0.9012 1
Te Te4 4 0.0505 0.1097 0.3045 1
Te Te5 4 0.2946 0.5358 0.6147 1
S S6 4 0.0368 0.7316 0.6751 1
S S7 4 0.0996 0.0100 0.4304 1
S S8 4 0.2508 0.6420 0.4934 1
S S9 4 0.3020 0.1402 0.3336 1
S S10 4 0.4216 0.1111 0.1062 1
S S11 4 0.4972 0.1180 0.7510 1
] | 2.419 | 0.007 | 0.498 | 0.0115 |
MP | NaFe(SeO4)2 | data_[Na2Fe2Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3951]
_cell_length_b [5.5239]
_cell_length_c [7.3186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaFe(SeO4)2]
_chemical_formula_sum '[Na2 Fe2 Se4 O16]'
_cell_volume [339.2166]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.5000 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
Se Se2 4 0.1377 0.5000 0.7769 1
O O3 8 0.0195 0.2523 0.7950 1
O O4 4 0.2162 0.5000 0.5757 1
O O5 4 0.2354 0.0000 0.0410 1
] | 1.91 | 0.0 | 0.445 | 0.0 |
MP | TiZnSnO4 | data_[Ti6Zn6Sn6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.3138]
_cell_length_b [9.3138]
_cell_length_c [9.2725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [TiZnSnO4]
_chemical_formula_sum '[Ti6 Zn6 Sn6 O24]'
_cell_volume [696.5914]
_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
[
Ti Ti0 6 0.0169 0.6913 0.4266 1
Zn Zn1 6 0.0233 0.6682 0.0500 1
Sn Sn2 2 0.0000 0.0000 0.1709 1
Sn Sn3 2 0.3333 0.6667 0.3312 1
Sn Sn4 2 0.3333 0.6667 0.7952 1
O O5 6 0.1015 0.7423 0.2474 1
O O6 6 0.1062 0.8859 0.5335 1
O O7 6 0.1068 0.5633 0.4863 1
O O8 6 0.2131 0.4398 0.9249 1
] | 2.845 | 0.053 | 0.5357 | 0.0569 |
MP | InFeO3 | data_[In2Fe2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3975]
_cell_length_b [3.3975]
_cell_length_c [12.3604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [InFeO3]
_chemical_formula_sum '[In2 Fe2 O6]'
_cell_volume [123.5643]
_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
[
In In0 2 0.0000 0.0000 0.0000 1
Fe Fe1 2 0.3333 0.6667 0.7500 1
O O2 4 0.3333 0.6667 0.9142 1
O O3 2 0.0000 0.0000 0.2500 1
] | 1.214 | 0.047 | 0.3513 | 0.0518 |
MP | MgTi4MnZnNiO12 | data_[Mg1Ti4Mn1Zn1Ni1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1264]
_cell_length_b [5.5628]
_cell_length_c [8.8818]
_cell_angle_alpha [105.3182]
_cell_angle_beta [90.0310]
_cell_angle_gamma [117.4118]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgTi4MnZnNiO12]
_chemical_formula_sum '[Mg1 Ti4 Mn1 Zn1 Ni1 O12]'
_cell_volume [214.6417]
_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 1 0.5322 0.0625 0.1799 1
Ti Ti1 1 0.2208 0.4330 0.0734 1
Ti Ti2 1 0.2818 0.5654 0.4237 1
Ti Ti3 1 0.7137 0.4352 0.5711 1
Ti Ti4 1 0.7848 0.5674 0.9319 1
Mn Mn5 1 0.4616 0.9244 0.8191 1
Zn Zn6 1 0.0403 0.0811 0.6778 1
Ni Ni7 1 0.9743 0.9465 0.3251 1
O O8 1 0.0365 0.7339 0.4716 1
O O9 1 0.0653 0.7401 0.1146 1
O O10 1 0.4336 0.2564 0.3868 1
O O11 1 0.4644 0.2631 0.0277 1
O O12 1 0.4928 0.2647 0.7184 1
O O13 1 0.5086 0.7381 0.2807 1
O O14 1 0.5408 0.7378 0.9815 1
O O15 1 0.5611 0.7319 0.6060 1
O O16 1 0.9436 0.2677 0.8887 1
O O17 1 0.9575 0.2589 0.5234 1
O O18 1 0.9928 0.7332 0.7809 1
O O19 1 0.9933 0.2588 0.2180 1
] | 2.345 | 0.011 | 0.4909 | 0.0164 |
MP | CaV2(PO4)3 | data_[Ca4V8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [6.4426]
_cell_length_b [20.1632]
_cell_length_c [9.0081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.4348]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaV2(PO4)3]
_chemical_formula_sum '[Ca4 V8 P12 O48]'
_cell_volume [849.7353]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2985 0.0754 0.9364 1
V V1 4 0.1625 0.7118 0.5956 1
V V2 4 0.1759 0.0955 0.2708 1
P P3 4 0.1981 0.6206 0.1051 1
P P4 4 0.3423 0.5523 0.7218 1
P P5 4 0.3512 0.2489 0.9150 1
O O6 4 0.0144 0.5901 0.8995 1
O O7 4 0.1250 0.6121 0.5686 1
O O8 4 0.1389 0.7000 0.0723 1
O O9 4 0.1472 0.5021 0.7093 1
O O10 4 0.1481 0.1998 0.2363 1
O O11 4 0.1557 0.6003 0.2489 1
O O12 4 0.1714 0.2028 0.9264 1
O O13 4 0.4255 0.7103 0.8880 1
O O14 4 0.4312 0.0817 0.5665 1
O O15 4 0.4571 0.5238 0.6339 1
O O16 4 0.4782 0.1102 0.2618 1
O O17 4 0.4898 0.7033 0.6171 1
] | 0.813 | 0.01 | 0.2787 | 0.0152 |
MP | LiCr2P3O13 | data_[Li2Cr4P6O26]
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
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 [6.1950]
_cell_length_b [7.4092]
_cell_length_c [10.7505]
_cell_angle_alpha [74.8907]
_cell_angle_beta [85.7353]
_cell_angle_gamma [80.5907]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCr2P3O13]
_chemical_formula_sum '[Li2 Cr4 P6 O26]'
_cell_volume [469.7156]
_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 0.2852 0.5661 0.7767 1
Cr Cr1 2 0.2209 0.2042 0.0884 1
Cr Cr2 2 0.2455 0.1953 0.5920 1
P P3 2 0.1154 0.4688 0.3062 1
P P4 2 0.2541 0.8033 0.3363 1
P P5 2 0.2634 0.9319 0.8903 1
O O6 2 0.0612 0.7808 0.4356 1
O O7 2 0.0894 0.7993 0.9005 1
O O8 2 0.1242 0.4720 0.6594 1
O O9 2 0.1326 0.3865 0.1898 1
O O10 2 0.2204 0.1131 0.7798 1
O O11 2 0.2353 0.0021 0.2535 1
O O12 2 0.2365 0.6549 0.2517 1
O O13 2 0.2469 0.3555 0.9516 1
O O14 2 0.2577 0.3445 0.4170 1
O O15 2 0.2727 0.9882 0.0175 1
O O16 2 0.3148 0.9861 0.5776 1
O O17 2 0.4721 0.7307 0.4034 1
O O18 2 0.4746 0.7979 0.8678 1
] | 1.094 | 0.098 | 0.3315 | 0.0914 |
MP | LiCa9Mn(PO4)7 | data_[Li6Ca54Mn6P42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
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 [R3c]
_cell_length_a [10.4398]
_cell_length_b [10.4398]
_cell_length_c [37.5977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [LiCa9Mn(PO4)7]
_chemical_formula_sum '[Li6 Ca54 Mn6 P42 O168]'
_cell_volume [3548.7469]
_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 6 0.0000 0.0000 0.3220 1
Ca Ca1 18 0.0449 0.5086 0.1018 1
Ca Ca2 18 0.1898 0.3993 0.8406 1
Ca Ca3 18 0.1906 0.3928 0.7327 1
Mn Mn4 6 0.0000 0.0000 0.4980 1
P P5 18 0.0132 0.4869 0.3006 1
P P6 18 0.1628 0.3624 0.5317 1
P P7 6 0.0000 0.0000 0.2331 1
O O8 18 0.0052 0.2799 0.8871 1
O O9 18 0.0276 0.7873 0.6153 1
O O10 18 0.0438 0.5136 0.3410 1
O O11 18 0.0652 0.6871 0.7886 1
O O12 18 0.0911 0.1888 0.5331 1
O O13 18 0.1078 0.4284 0.0469 1
O O14 18 0.1420 0.0012 0.7463 1
O O15 18 0.1690 0.4266 0.4937 1
O O16 18 0.1780 0.0809 0.9590 1
O O17 6 0.0000 0.0000 0.1918 1
] | 4.291 | 0.0 | 0.6351 | 0.0 |
MP | LiFe5(OF2)4 | data_[Li2Fe10O8F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.4735]
_cell_length_b [6.8380]
_cell_length_c [9.1821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [LiFe5(OF2)4]
_chemical_formula_sum '[Li2 Fe10 O8 F16]'
_cell_volume [406.4466]
_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
Fe Fe1 4 0.0000 0.0000 0.3229 1
Fe Fe2 4 0.0000 0.5000 0.1776 1
Fe Fe3 2 0.0000 0.5000 0.5000 1
O O4 8 0.2015 0.5000 0.3330 1
F F5 8 0.0000 0.1998 0.1631 1
F F6 4 0.0000 0.1914 0.5000 1
F F7 4 0.1917 0.5000 0.0000 1
] | 1.638 | 0.058 | 0.412 | 0.061 |
MP | Ba3Hf2O7 | data_[Ba6Hf4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2017]
_cell_length_b [4.2017]
_cell_length_c [22.0028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba3Hf2O7]
_chemical_formula_sum '[Ba6 Hf4 O14]'
_cell_volume [388.4462]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.3142 1
Ba Ba1 2 0.0000 0.0000 0.5000 1
Hf Hf2 4 0.0000 0.0000 0.0966 1
O O3 8 0.0000 0.5000 0.0956 1
O O4 4 0.0000 0.0000 0.1915 1
O O5 2 0.0000 0.0000 0.0000 1
] | 3.565 | 0.0 | 0.5896 | 0.0 |
MP | Rb2Mo3SO13 | data_[Rb8Mo12S4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6037]
_cell_length_b [13.6832]
_cell_length_c [11.6194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5518]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Mo3SO13]
_chemical_formula_sum '[Rb8 Mo12 S4 O52]'
_cell_volume [1341.1974]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0212 0.1859 0.4574 1
Rb Rb1 4 0.4679 0.6946 0.4493 1
Mo Mo2 4 0.1497 0.5614 0.7992 1
Mo Mo3 4 0.1931 0.5156 0.5248 1
Mo Mo4 4 0.4588 0.0071 0.6338 1
S S5 4 0.2498 0.1662 0.2506 1
O O6 4 0.0129 0.5359 0.6089 1
O O7 4 0.0282 0.5504 0.8702 1
O O8 4 0.1568 0.1016 0.2951 1
O O9 4 0.1687 0.6868 0.7842 1
O O10 4 0.1750 0.6388 0.4840 1
O O11 4 0.2031 0.1406 0.1105 1
O O12 4 0.2180 0.2318 0.7629 1
O O13 4 0.3253 0.0249 0.9740 1
O O14 4 0.3300 0.5356 0.7158 1
O O15 4 0.3466 0.5455 0.1973 1
O O16 4 0.3613 0.5411 0.9520 1
O O17 4 0.3898 0.1269 0.6022 1
O O18 4 0.4230 0.1439 0.3356 1
] | 2.883 | 0.0 | 0.5388 | 0.0 |
MP | Li2MnV2O6 | data_[Li4Mn2V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9233]
_cell_length_b [6.5994]
_cell_length_c [6.8302]
_cell_angle_alpha [72.3475]
_cell_angle_beta [76.4306]
_cell_angle_gamma [64.4654]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2MnV2O6]
_chemical_formula_sum '[Li4 Mn2 V4 O12]'
_cell_volume [227.8871]
_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 0.0861 0.1545 0.8388 1
Li Li1 2 0.2509 0.5035 0.4998 1
Mn Mn2 1 0.0000 0.0000 0.5000 1
Mn Mn3 1 0.5000 0.0000 0.5000 1
V V4 2 0.1806 0.3163 0.1582 1
V V5 2 0.3301 0.6573 0.8365 1
O O6 2 0.0170 0.1091 0.1578 1
O O7 2 0.1182 0.2395 0.4799 1
O O8 2 0.1888 0.4436 0.8391 1
O O9 2 0.3090 0.5612 0.1470 1
O O10 2 0.3608 0.7548 0.5312 1
O O11 2 0.4591 0.8980 0.8036 1
] | 0.847 | 0.091 | 0.2856 | 0.0864 |
MP | LiFe2(CO3)3 | data_[Li2Fe4C6O18]
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 [P1]
_cell_length_a [7.5185]
_cell_length_b [7.6068]
_cell_length_c [7.6425]
_cell_angle_alpha [111.1124]
_cell_angle_beta [106.7861]
_cell_angle_gamma [107.5363]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe2(CO3)3]
_chemical_formula_sum '[Li2 Fe4 C6 O18]'
_cell_volume [347.8563]
_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 0.3028 0.6036 0.8547 1
Li Li1 1 0.7913 0.8165 0.8161 1
Fe Fe2 1 0.0393 0.5451 0.1633 1
Fe Fe3 1 0.1605 0.0475 0.5393 1
Fe Fe4 1 0.4434 0.4368 0.4323 1
Fe Fe5 1 0.5454 0.1648 0.0356 1
C C6 1 0.1807 0.2591 0.9417 1
C C7 1 0.2566 0.9352 0.1652 1
C C8 1 0.3918 0.8035 0.5979 1
C C9 1 0.6004 0.4185 0.8169 1
C C10 1 0.8039 0.6009 0.4107 1
C C11 1 0.9335 0.1704 0.2417 1
O O12 1 0.0684 0.0755 0.7853 1
O O13 1 0.0766 0.7730 0.0852 1
O O14 1 0.0848 0.3478 0.2912 1
O O15 1 0.1304 0.4135 0.9562 1
O O16 1 0.3188 0.0990 0.3405 1
O O17 1 0.3382 0.7336 0.4004 1
O O18 1 0.3531 0.3035 0.0924 1
O O19 1 0.3648 0.9226 0.0591 1
O O20 1 0.3950 0.9822 0.7097 1
O O21 1 0.4054 0.3658 0.7702 1
O O22 1 0.4436 0.6984 0.6849 1
O O23 1 0.6875 0.4935 0.7238 1
O O24 1 0.7099 0.3923 0.9694 1
O O25 1 0.7234 0.7002 0.5052 1
O O26 1 0.7256 0.3951 0.3345 1
O O27 1 0.7707 0.0734 0.0556 1
O O28 1 0.9393 0.0894 0.3589 1
O O29 1 0.9655 0.6984 0.3895 1
] | 1.525 | 0.069 | 0.3971 | 0.0698 |
MP | Rb3HoV2O8 | data_[Rb3Ho1V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ho 1.2300 1.7500 1.0410
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0738]
_cell_length_b [6.0738]
_cell_length_c [7.8721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb3HoV2O8]
_chemical_formula_sum '[Rb3 Ho1 V2 O8]'
_cell_volume [251.5058]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.6887 1
Rb Rb1 1 0.0000 0.0000 0.0000 1
Ho Ho2 1 0.0000 0.0000 0.5000 1
V V3 2 0.3333 0.6667 0.2518 1
O O4 6 0.1750 0.3500 0.3299 1
O O5 2 0.3333 0.6667 0.0385 1
] | 3.364 | 0.0 | 0.5756 | 0.0 |
MP | PH5NO3F | data_[P8H40N8O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
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 [P2_1/c]
_cell_length_a [7.5470]
_cell_length_b [15.7447]
_cell_length_c [8.9089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5025]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH5NO3F]
_chemical_formula_sum '[P8 H40 N8 O24 F8]'
_cell_volume [861.7974]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1044 0.2042 0.2272 1
P P1 4 0.4628 0.5333 0.7231 1
H H2 4 0.0269 0.6193 0.7994 1
H H3 4 0.0776 0.5314 0.7188 1
H H4 4 0.1108 0.0270 0.7323 1
H H5 4 0.1535 0.5354 0.9396 1
H H6 4 0.1877 0.1029 0.1056 1
H H7 4 0.2648 0.7237 0.3043 1
H H8 4 0.2682 0.7226 0.1150 1
H H9 4 0.3476 0.6349 0.2490 1
H H10 4 0.3605 0.1192 0.5355 1
H H11 4 0.4942 0.2221 0.1700 1
N N12 4 0.0347 0.5534 0.8037 1
N N13 4 0.3480 0.7011 0.2506 1
O O14 4 0.0931 0.7381 0.8664 1
O O15 4 0.1322 0.1410 0.3663 1
O O16 4 0.1335 0.1653 0.0799 1
O O17 4 0.2467 0.0110 0.1325 1
O O18 4 0.3312 0.5190 0.1907 1
O O19 4 0.4816 0.6035 0.8572 1
F F20 4 0.3117 0.2334 0.8375 1
F F21 4 0.4439 0.5883 0.5636 1
] | 5.54 | 0.0 | 0.6989 | 0.0 |
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