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 | Sb2OsC6(OF2)6 | data_[Sb4Os2C12O12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Os 2.2000 1.3000 0.6730
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 [P4/mnc]
_cell_length_a [8.4455]
_cell_length_b [8.4455]
_cell_length_c [12.6661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Sb2OsC6(OF2)6]
_chemical_formula_sum '[Sb4 Os2 C12 O12 F24]'
_cell_volume [903.4270]
_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
[
Sb Sb0 4 0.0000 0.5000 0.2500 1
Os Os1 2 0.0000 0.0000 0.0000 1
C C2 8 0.1289 0.7987 0.0000 1
C C3 4 0.0000 0.0000 0.1590 1
O O4 8 0.1846 0.7003 0.5000 1
O O5 4 0.0000 0.0000 0.2488 1
F F6 16 0.1070 0.3809 0.1419 1
F F7 8 0.1604 0.6604 0.2500 1
] | 4.638 | 0.064 | 0.6544 | 0.0659 |
MP | CdFe4NiO8 | data_[Cd3Fe12Ni3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.1399]
_cell_length_b [6.1399]
_cell_length_c [15.0424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CdFe4NiO8]
_chemical_formula_sum '[Cd3 Fe12 Ni3 O24]'
_cell_volume [491.1041]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 3 0.0000 0.0000 0.7511 1
Fe Fe1 9 0.1694 0.3389 0.2074 1
Fe Fe2 3 0.0000 0.0000 0.9981 1
Ni Ni3 3 0.0000 0.0000 0.3760 1
O O4 9 0.0430 0.5215 0.1333 1
O O5 9 0.1735 0.3471 0.9539 1
O O6 3 0.0000 0.0000 0.1318 1
O O7 3 0.0000 0.0000 0.6091 1
] | 1.056 | 0.041 | 0.3249 | 0.0465 |
MP | Mo2Cl4O | data_[Mo4Cl8O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.5023]
_cell_length_b [6.4736]
_cell_length_c [6.7167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mo2Cl4O]
_chemical_formula_sum '[Mo4 Cl8 O2]'
_cell_volume [382.0335]
_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
[
Mo Mo0 4 0.1984 0.3028 0.7034 1
Cl Cl1 4 0.1572 0.0857 0.3630 1
Cl Cl2 4 0.2363 0.4732 0.0750 1
O O3 2 0.0000 0.4369 0.5000 1
] | 0.136 | 0.342 | 0.0813 | 0.2288 |
MP | LiMn2O2F3 | data_[Li4Mn8O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.1896]
_cell_length_b [4.9890]
_cell_length_c [6.8744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiMn2O2F3]
_chemical_formula_sum '[Li4 Mn8 O8 F12]'
_cell_volume [361.4103]
_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 0.0030 0.4893 0.2491 1
Mn Mn1 4 0.1852 0.9715 0.6121 1
Mn Mn2 4 0.1868 0.0252 0.1131 1
O O3 4 0.1958 0.1798 0.3771 1
O O4 4 0.1981 0.8191 0.8788 1
F F5 4 0.1197 0.7064 0.1947 1
F F6 4 0.1201 0.2926 0.6938 1
F F7 2 0.0000 0.2169 0.0000 1
F F8 2 0.0000 0.7873 0.5000 1
] | 0.738 | 0.039 | 0.2627 | 0.0447 |
MP | SrCaMg14O16 | data_[Sr1Ca1Mg14O16]
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
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.7305]
_cell_length_b [8.7305]
_cell_length_c [4.4378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrCaMg14O16]
_chemical_formula_sum '[Sr1 Ca1 Mg14 O16]'
_cell_volume [338.2598]
_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 0.5000 0.5000 0.0000 1
Ca Ca1 1 0.0000 0.0000 0.0000 1
Mg Mg2 4 0.0000 0.2552 0.5000 1
Mg Mg3 4 0.2412 0.5000 0.5000 1
Mg Mg4 4 0.2480 0.2480 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
O O6 4 0.0000 0.2600 0.0000 1
O O7 4 0.2301 0.5000 0.0000 1
O O8 4 0.2503 0.2503 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 2.827 | 0.112 | 0.5342 | 0.1012 |
MP | Lu6UO12 | data_[Lu18U3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.8062]
_cell_length_b [9.8062]
_cell_length_c [9.1980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Lu6UO12]
_chemical_formula_sum '[Lu18 U3 O36]'
_cell_volume [765.9926]
_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 18 0.0335 0.2485 0.6393 1
U U1 3 0.0000 0.0000 0.0000 1
O O2 18 0.0273 0.2175 0.3956 1
O O3 18 0.0287 0.1958 0.8830 1
] | 1.923 | 0.0 | 0.4465 | 0.0 |
MP | Ca10V3P3(O12F)2 | data_[Ca10V3P3O24F2]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.6916]
_cell_length_b [9.6916]
_cell_length_c [6.9889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Ca10V3P3(O12F)2]
_chemical_formula_sum '[Ca10 V3 P3 O24 F2]'
_cell_volume [568.5044]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0018 0.7563 0.0000 1
Ca Ca1 3 0.0066 0.2447 0.5000 1
Ca Ca2 2 0.3333 0.6667 0.7477 1
Ca Ca3 2 0.6667 0.3333 0.2559 1
V V4 3 0.3983 0.0292 0.0000 1
P P5 3 0.0290 0.6295 0.5000 1
O O6 6 0.0835 0.7406 0.3216 1
O O7 6 0.3336 0.0898 0.1951 1
O O8 3 0.1212 0.5353 0.5000 1
O O9 3 0.1757 0.4897 0.0000 1
O O10 3 0.4870 0.3333 0.5000 1
O O11 3 0.5268 0.3924 0.0000 1
F F12 1 0.0000 0.0000 0.0000 1
F F13 1 0.0000 0.0000 0.5000 1
] | 3.814 | 0.006 | 0.6061 | 0.0101 |
MP | K2Sn5Cl12 | data_[K4Sn10Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [11.7215]
_cell_length_b [10.1874]
_cell_length_c [11.9433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [K2Sn5Cl12]
_chemical_formula_sum '[K4 Sn10 Cl24]'
_cell_volume [1251.3710]
_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 1 0.0152 0.5000 0.0169 1
K K1 1 0.2975 0.0000 0.9017 1
K K2 1 0.6186 0.5000 0.6807 1
K K3 1 0.9906 0.0000 0.9947 1
Sn Sn4 2 0.4255 0.2450 0.2824 1
Sn Sn5 2 0.7142 0.2884 0.1373 1
Sn Sn6 2 0.8431 0.2299 0.5694 1
Sn Sn7 1 0.1107 0.0000 0.4852 1
Sn Sn8 1 0.1499 0.5000 0.4837 1
Sn Sn9 1 0.3759 0.5000 0.8797 1
Sn Sn10 1 0.4908 0.0000 0.6339 1
Cl Cl11 2 0.0877 0.2638 0.5751 1
Cl Cl12 2 0.2105 0.2316 0.0840 1
Cl Cl13 2 0.4310 0.2574 0.5188 1
Cl Cl14 2 0.4866 0.2305 0.9196 1
Cl Cl15 2 0.8600 0.2889 0.7801 1
Cl Cl16 2 0.8987 0.2338 0.1007 1
Cl Cl17 1 0.1471 0.5000 0.8370 1
Cl Cl18 1 0.1829 0.0000 0.3157 1
Cl Cl19 1 0.2169 0.5000 0.3055 1
Cl Cl20 1 0.4653 0.0000 0.2052 1
Cl Cl21 1 0.4694 0.5000 0.1261 1
Cl Cl22 1 0.6412 0.0000 0.5298 1
Cl Cl23 1 0.6864 0.0000 0.8464 1
Cl Cl24 1 0.6940 0.5000 0.9935 1
Cl Cl25 1 0.7247 0.5000 0.4926 1
Cl Cl26 1 0.8665 0.0000 0.3381 1
Cl Cl27 1 0.9069 0.5000 0.3239 1
Cl Cl28 1 0.9875 0.0000 0.6997 1
] | 2.496 | 0.083 | 0.5052 | 0.0805 |
MP | BaHf(SiO3)3 | data_[Ba2Hf2Si6O18]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.8359]
_cell_length_b [6.8359]
_cell_length_c [10.1102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [BaHf(SiO3)3]
_chemical_formula_sum '[Ba2 Hf2 Si6 O18]'
_cell_volume [409.1499]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Hf Hf1 2 0.3333 0.6667 0.0000 1
Si Si2 6 0.4463 0.0525 0.7500 1
O O3 12 0.0872 0.4109 0.6162 1
O O4 6 0.4188 0.1387 0.2500 1
] | 4.689 | 0.0 | 0.6571 | 0.0 |
MP | LiTiVO5 | data_[Li4Ti4V4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [9.2876]
_cell_length_b [9.5618]
_cell_length_c [4.6007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [LiTiVO5]
_chemical_formula_sum '[Li4 Ti4 V4 O20]'
_cell_volume [408.5671]
_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 0.2500 0.2500 0.0000 1
Ti Ti1 4 0.2500 0.0000 0.5000 1
V V2 4 0.0000 0.2500 0.6219 1
O O3 16 0.1413 0.1163 0.7280 1
O O4 4 0.0000 0.2500 0.2648 1
] | 1.917 | 0.085 | 0.4458 | 0.082 |
MP | Ba2CaMnV2F14 | data_[Ba8Ca4Mn4V8F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9994]
_cell_length_b [5.4755]
_cell_length_c [15.2956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2CaMnV2F14]
_chemical_formula_sum '[Ba8 Ca4 Mn4 V8 F56]'
_cell_volume [1172.0302]
_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 0.1895 0.4558 0.6227 1
Ca Ca1 4 0.0000 0.0485 0.2500 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
V V3 8 0.1208 0.4980 0.3765 1
F F4 8 0.0091 0.3975 0.1564 1
F F5 8 0.0570 0.0939 0.6226 1
F F6 8 0.0853 0.3209 0.9839 1
F F7 8 0.1240 0.2187 0.7972 1
F F8 8 0.1302 0.2017 0.4531 1
F F9 8 0.1628 0.2869 0.2770 1
F F10 8 0.2474 0.0602 0.0900 1
] | 1.248 | 0.0 | 0.3567 | 0.0 |
MP | Li3Fe3OF7 | data_[Li12Fe12O4F28]
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 [Cc]
_cell_length_a [10.7751]
_cell_length_b [6.0764]
_cell_length_c [10.7486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li3Fe3OF7]
_chemical_formula_sum '[Li12 Fe12 O4 F28]'
_cell_volume [662.4719]
_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 0.1203 0.2362 0.6294 1
Li Li1 4 0.2514 0.2438 0.0003 1
Li Li2 4 0.4400 0.0033 0.3102 1
Fe Fe3 4 0.1821 0.2424 0.3057 1
Fe Fe4 4 0.4429 0.4968 0.8081 1
Fe Fe5 4 0.4437 0.2529 0.5671 1
O O6 4 0.0576 0.0309 0.1890 1
F F7 4 0.0515 0.2493 0.9281 1
F F8 4 0.0558 0.4947 0.6943 1
F F9 4 0.0574 0.2627 0.4305 1
F F10 4 0.3075 0.4865 0.4249 1
F F11 4 0.3186 0.2498 0.1966 1
F F12 4 0.3216 0.2419 0.6985 1
F F13 4 0.3246 0.0220 0.4421 1
] | 3.169 | 0.045 | 0.5613 | 0.0501 |
MP | K3P2H10O7 | data_[K12P8H40O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6364]
_cell_length_b [9.8003]
_cell_length_c [18.0136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3P2H10O7]
_chemical_formula_sum '[K12 P8 H40 O28]'
_cell_volume [1170.9180]
_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 0.1675 0.1185 0.0641 1
K K1 4 0.3266 0.0166 0.7929 1
K K2 4 0.4014 0.1453 0.3857 1
P P3 4 0.1323 0.6876 0.6525 1
P P4 4 0.1672 0.6399 0.8182 1
H H5 4 0.0747 0.5824 0.1559 1
H H6 4 0.1735 0.1481 0.2355 1
H H7 4 0.1736 0.0842 0.5598 1
H H8 4 0.2613 0.6492 0.4246 1
H H9 4 0.2835 0.1047 0.5549 1
H H10 4 0.2842 0.1677 0.2289 1
H H11 4 0.3446 0.6296 0.4624 1
H H12 4 0.4542 0.6255 0.5075 1
H H13 4 0.4624 0.6542 0.9265 1
H H14 4 0.4995 0.7308 0.2899 1
O O15 4 0.0556 0.1687 0.8970 1
O O16 4 0.0628 0.6315 0.7335 1
O O17 4 0.0692 0.5222 0.8599 1
O O18 4 0.1151 0.7179 0.3470 1
O O19 4 0.1904 0.6557 0.1649 1
O O20 4 0.3223 0.6135 0.6320 1
O O21 4 0.3952 0.6114 0.8118 1
] | 0.929 | 0.373 | 0.3017 | 0.2429 |
MP | Sr4ZrTi3O12 | data_[Sr4Zr1Ti3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 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 [4.0281]
_cell_length_b [4.0281]
_cell_length_c [15.9986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sr4ZrTi3O12]
_chemical_formula_sum '[Sr4 Zr1 Ti3 O12]'
_cell_volume [259.5903]
_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 2 0.5000 0.5000 0.1364 1
Sr Sr1 2 0.5000 0.5000 0.3780 1
Zr Zr2 1 0.0000 0.0000 0.0000 1
Ti Ti3 2 0.0000 0.0000 0.2546 1
Ti Ti4 1 0.0000 0.0000 0.5000 1
O O5 4 0.0000 0.5000 0.2548 1
O O6 2 0.0000 0.0000 0.1343 1
O O7 2 0.0000 0.0000 0.3777 1
O O8 2 0.0000 0.5000 0.0000 1
O O9 2 0.0000 0.5000 0.5000 1
] | 1.754 | 0.037 | 0.4266 | 0.0429 |
MP | UOF4 | data_[U8O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [11.8571]
_cell_length_b [11.8571]
_cell_length_c [5.8676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [UOF4]
_chemical_formula_sum '[U8 O8 F32]'
_cell_volume [824.9195]
_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
[
U U0 8 0.0767 0.7500 0.1250 1
O O1 8 0.2301 0.7500 0.1250 1
F F2 16 0.0643 0.6707 0.8198 1
F F3 16 0.0649 0.1453 0.0273 1
] | 1.953 | 0.094 | 0.4499 | 0.0886 |
MP | Sr10P6ClO24F | data_[Sr10P6Cl1O24F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.9411]
_cell_length_b [9.9411]
_cell_length_c [7.3337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Sr10P6ClO24F]
_chemical_formula_sum '[Sr10 P6 Cl1 O24 F1]'
_cell_volume [627.6588]
_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 3 0.0075 0.2634 0.2512 1
Sr Sr1 3 0.2452 0.2392 0.7518 1
Sr Sr2 1 0.3333 0.6667 0.5024 1
Sr Sr3 1 0.3333 0.6667 0.9965 1
Sr Sr4 1 0.6667 0.3333 0.0010 1
Sr Sr5 1 0.6667 0.3333 0.5011 1
P P6 3 0.0277 0.4013 0.7491 1
P P7 3 0.3992 0.3709 0.2495 1
Cl Cl8 1 0.0000 0.0000 0.0836 1
O O9 3 0.0780 0.3439 0.5785 1
O O10 3 0.0785 0.3458 0.9208 1
O O11 3 0.1180 0.5831 0.7481 1
O O12 3 0.1501 0.6632 0.2497 1
O O13 3 0.3378 0.2615 0.4187 1
O O14 3 0.3502 0.2689 0.0755 1
O O15 3 0.4868 0.1506 0.7493 1
O O16 3 0.5385 0.1196 0.2553 1
F F17 1 0.0000 0.0000 0.6695 1
] | 5.106 | 0.009 | 0.6784 | 0.014 |
MP | Li3BH6 | data_[Li6B2H12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1706]
_cell_length_b [5.6689]
_cell_length_c [6.0298]
_cell_angle_alpha [84.2853]
_cell_angle_beta [89.6357]
_cell_angle_gamma [84.7010]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3BH6]
_chemical_formula_sum '[Li6 B2 H12]'
_cell_volume [175.1115]
_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 0.0289 0.2139 0.5148 1
Li Li1 1 0.3837 0.5292 0.7655 1
Li Li2 1 0.4023 0.9633 0.2223 1
Li Li3 1 0.4430 0.9979 0.7102 1
Li Li4 1 0.7362 0.4781 0.1285 1
Li Li5 1 0.9568 0.7108 0.4611 1
B B6 1 0.5578 0.3419 0.4708 1
B B7 1 0.9914 0.1273 0.0049 1
H H8 1 0.1027 0.2500 0.1246 1
H H9 1 0.1126 0.6698 0.1602 1
H H10 1 0.1563 0.9925 0.9234 1
H H11 1 0.1859 0.5708 0.2367 1
H H12 1 0.2054 0.9096 0.5017 1
H H13 1 0.4711 0.3323 0.2789 1
H H14 1 0.5178 0.7303 0.9590 1
H H15 1 0.6798 0.1358 0.5079 1
H H16 1 0.8452 0.0047 0.1184 1
H H17 1 0.8689 0.2536 0.8560 1
H H18 1 0.8902 0.5943 0.7579 1
H H19 1 0.9638 0.6940 0.7973 1
] | 0.989 | 0.291 | 0.3129 | 0.2043 |
MP | NaMn(HO)3 | data_[Na8Mn8H24O24]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2bc]
_cell_length_a [11.5135]
_cell_length_b [11.5135]
_cell_length_c [6.0569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [106]
_chemical_formula_structural [NaMn(HO)3]
_chemical_formula_sum '[Na8 Mn8 H24 O24]'
_cell_volume [802.8995]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0638 0.8824 0.0551 1
Mn Mn1 8 0.0711 0.7104 0.5257 1
H H2 8 0.1231 0.1613 0.2361 1
H H3 8 0.1234 0.3478 0.3464 1
H H4 8 0.2146 0.7581 0.2006 1
O O5 8 0.0836 0.8756 0.6677 1
O O6 8 0.1017 0.2914 0.4590 1
O O7 8 0.1423 0.7123 0.2035 1
] | 1.948 | 0.094 | 0.4493 | 0.0886 |
MP | CdBiBF10 | data_[Cd4Bi4B4F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5738]
_cell_length_b [9.6198]
_cell_length_c [9.2354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2922]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdBiBF10]
_chemical_formula_sum '[Cd4 Bi4 B4 F40]'
_cell_volume [759.5846]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.1738 0.0213 0.2845 1
Bi Bi1 4 0.3356 0.0664 0.7370 1
B B2 4 0.0590 0.7309 0.5042 1
F F3 4 0.0301 0.1494 0.0988 1
F F4 4 0.0419 0.1907 0.4127 1
F F5 4 0.0935 0.0564 0.7213 1
F F6 4 0.1520 0.6419 0.5971 1
F F7 4 0.1578 0.6775 0.9328 1
F F8 4 0.3208 0.2186 0.2346 1
F F9 4 0.3230 0.0719 0.5130 1
F F10 4 0.3431 0.6422 0.2371 1
F F11 4 0.3451 0.0779 0.9553 1
F F12 4 0.4227 0.5714 0.7627 1
] | 2.03 | 0.0 | 0.4584 | 0.0 |
MP | KAgSe | data_[K2Ag2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.5663]
_cell_length_b [4.5663]
_cell_length_c [7.7780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KAgSe]
_chemical_formula_sum '[K2 Ag2 Se2]'
_cell_volume [162.1817]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.3367 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
Se Se2 2 0.0000 0.5000 0.7846 1
] | 0.482 | 0.0 | 0.2001 | 0.0 |
MP | LiCo(PO3)4 | data_[Li4Co4P16O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.5369]
_cell_length_b [13.8628]
_cell_length_c [7.6644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiCo(PO3)4]
_chemical_formula_sum '[Li4 Co4 P16 O48]'
_cell_volume [989.5803]
_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 0.1543 0.3505 0.7265 1
Co Co1 4 0.0040 0.1336 0.2573 1
P P2 4 0.0976 0.3358 0.1137 1
P P3 4 0.1236 0.0772 0.6750 1
P P4 4 0.3722 0.4246 0.3439 1
P P5 4 0.4067 0.1616 0.8589 1
O O6 4 0.0633 0.3534 0.9198 1
O O7 4 0.1126 0.0309 0.1624 1
O O8 4 0.1251 0.2337 0.1857 1
O O9 4 0.1283 0.1331 0.5071 1
O O10 4 0.2363 0.4006 0.1935 1
O O11 4 0.2605 0.1012 0.8279 1
O O12 4 0.3635 0.3729 0.5145 1
O O13 4 0.3652 0.2668 0.8110 1
O O14 4 0.3817 0.4664 0.8485 1
O O15 4 0.4779 0.1152 0.7046 1
O O16 4 0.4934 0.1401 0.0377 1
O O17 4 0.4994 0.3782 0.2638 1
] | 1.23 | 0.033 | 0.3538 | 0.0392 |
MP | LiNbO3 | data_[Li6Nb6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.2230]
_cell_length_b [5.2230]
_cell_length_c [14.1292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [LiNbO3]
_chemical_formula_sum '[Li6 Nb6 O18]'
_cell_volume [333.8012]
_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 0.2172 1
Nb Nb1 6 0.0000 0.0000 0.4992 1
O O2 18 0.0099 0.3796 0.7700 1
] | 3.336 | 0.0 | 0.5736 | 0.0 |
MP | MoNCl3 | data_[Mo4N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0683]
_cell_length_b [8.4688]
_cell_length_c [9.4605]
_cell_angle_alpha [99.3627]
_cell_angle_beta [108.2424]
_cell_angle_gamma [108.6512]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MoNCl3]
_chemical_formula_sum '[Mo4 N4 Cl12]'
_cell_volume [556.3325]
_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
[
Mo Mo0 2 0.3747 0.1509 0.3690 1
Mo Mo1 2 0.4847 0.4431 0.7659 1
N N2 2 0.4374 0.3298 0.3068 1
N N3 2 0.4382 0.2937 0.6000 1
Cl Cl4 2 0.0687 0.1086 0.3419 1
Cl Cl5 2 0.1894 0.4607 0.1180 1
Cl Cl6 2 0.2007 0.4769 0.7032 1
Cl Cl7 2 0.2825 0.9318 0.1496 1
Cl Cl8 2 0.3182 0.8487 0.5171 1
Cl Cl9 2 0.4228 0.2714 0.9267 1
] | 1.677 | 0.0 | 0.417 | 0.0 |
MP | CaP4(HO6)2 | data_[Ca2P8H4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7478]
_cell_length_b [9.8068]
_cell_length_c [8.9470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaP4(HO6)2]
_chemical_formula_sum '[Ca2 P8 H4 O24]'
_cell_volume [503.9617]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
P P1 4 0.2850 0.7131 0.7998 1
P P2 4 0.3887 0.2242 0.4421 1
H H3 4 0.1887 0.0493 0.3383 1
O O4 4 0.1370 0.6910 0.3825 1
O O5 4 0.1751 0.1326 0.4040 1
O O6 4 0.1856 0.5862 0.7270 1
O O7 4 0.3291 0.1297 0.9582 1
O O8 4 0.4206 0.6943 0.1793 1
O O9 4 0.4985 0.6565 0.9090 1
] | 5.637 | 0.0 | 0.7033 | 0.0 |
MP | La2Si2PbSe8 | data_[La8Si8Pb4Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.5480]
_cell_length_b [9.5426]
_cell_length_c [10.8244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [La2Si2PbSe8]
_chemical_formula_sum '[La8 Si8 Pb4 Se32]'
_cell_volume [1497.2849]
_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
[
La La0 4 0.0016 0.0576 0.2540 1
La La1 4 0.3441 0.0958 0.2476 1
Si Si2 4 0.0899 0.2409 0.0215 1
Si Si3 4 0.4096 0.2436 0.9777 1
Pb Pb4 4 0.1594 0.4109 0.7500 1
Se Se5 4 0.0553 0.1652 0.5684 1
Se Se6 4 0.0702 0.4603 0.9256 1
Se Se7 4 0.1690 0.2380 0.2631 1
Se Se8 4 0.1711 0.1016 0.9481 1
Se Se9 4 0.3340 0.3769 0.0665 1
Se Se10 4 0.3411 0.2459 0.7366 1
Se Se11 4 0.4116 0.0156 0.0466 1
Se Se12 4 0.4432 0.3462 0.4441 1
] | 1.938 | 0.0 | 0.4482 | 0.0 |
MP | KCa10V7O28 | data_[K6Ca60V42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [11.0254]
_cell_length_b [11.0254]
_cell_length_c [38.2124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [KCa10V7O28]
_chemical_formula_sum '[K6 Ca60 V42 O168]'
_cell_volume [4022.7776]
_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
[
K K0 6 0.0000 0.0000 0.2969 1
Ca Ca1 18 0.0574 0.5049 0.0797 1
Ca Ca2 18 0.1802 0.7773 0.3221 1
Ca Ca3 18 0.1945 0.3923 0.2167 1
Ca Ca4 6 0.0000 0.0000 0.4803 1
V V5 18 0.0147 0.4802 0.2821 1
V V6 18 0.1568 0.3552 0.5128 1
V V7 6 0.0000 0.0000 0.2118 1
O O8 18 0.0151 0.2933 0.8700 1
O O9 18 0.0262 0.2348 0.0947 1
O O10 18 0.0408 0.5263 0.8266 1
O O11 18 0.0781 0.7103 0.7722 1
O O12 18 0.0828 0.9050 0.5211 1
O O13 18 0.1187 0.4516 0.0237 1
O O14 18 0.1309 0.7443 0.9697 1
O O15 18 0.1563 0.0101 0.7255 1
O O16 18 0.1711 0.1048 0.4372 1
O O17 6 0.0000 0.0000 0.1662 1
] | 3.805 | 0.0 | 0.6055 | 0.0 |
MP | Na3Zn2(MoO4)3 | data_[Na12Zn8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2513]
_cell_length_b [14.0770]
_cell_length_c [7.3147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3Zn2(MoO4)3]
_chemical_formula_sum '[Na12 Zn8 Mo12 O48]'
_cell_volume [1152.3082]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Na Na1 4 0.0000 0.2349 0.7500 1
Na Na2 4 0.0000 0.4775 0.2500 1
Zn Zn3 8 0.2121 0.3452 0.6268 1
Mo Mo4 8 0.2278 0.3970 0.1205 1
Mo Mo5 4 0.0000 0.2222 0.2500 1
O O6 8 0.0448 0.2987 0.4798 1
O O7 8 0.1133 0.1358 0.2370 1
O O8 8 0.1183 0.0789 0.8060 1
O O9 8 0.1467 0.4912 0.5866 1
O O10 8 0.1730 0.3350 0.8848 1
O O11 8 0.2129 0.3293 0.3189 1
] | 1.47 | 0.063 | 0.3895 | 0.0651 |
MP | La4MgCr3O12 | data_[La4Mg1Cr3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5641]
_cell_length_b [5.5678]
_cell_length_c [7.9140]
_cell_angle_alpha [90.2394]
_cell_angle_beta [90.2088]
_cell_angle_gamma [90.1290]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La4MgCr3O12]
_chemical_formula_sum '[La4 Mg1 Cr3 O12]'
_cell_volume [245.1720]
_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 2 0.0288 0.0007 0.2510 1
La La1 2 0.4665 0.5110 0.7492 1
Mg Mg2 1 0.0000 0.5000 0.0000 1
Cr Cr3 1 0.0000 0.5000 0.5000 1
Cr Cr4 1 0.5000 0.0000 0.0000 1
Cr Cr5 1 0.5000 0.0000 0.5000 1
O O6 2 0.0181 0.4227 0.7469 1
O O7 2 0.2155 0.7867 0.5432 1
O O8 2 0.2295 0.7920 0.9586 1
O O9 2 0.2863 0.2840 0.4564 1
O O10 2 0.2897 0.2659 0.0416 1
O O11 2 0.4844 0.9171 0.2485 1
] | 1.074 | 0.003 | 0.328 | 0.0058 |
MP | Na2GeN2 | data_[Na64Ge32N64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.2575]
_cell_length_b [11.3207]
_cell_length_c [16.6807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2GeN2]
_chemical_formula_sum '[Na64 Ge32 N64]'
_cell_volume [2125.8344]
_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
[
Na Na0 8 0.0569 0.1094 0.6283 1
Na Na1 8 0.0988 0.1498 0.1212 1
Na Na2 8 0.1027 0.0456 0.9801 1
Na Na3 8 0.1301 0.5698 0.0294 1
Na Na4 8 0.1386 0.7134 0.3780 1
Na Na5 8 0.1822 0.1689 0.2651 1
Na Na6 8 0.2042 0.6084 0.7201 1
Na Na7 8 0.2186 0.5139 0.8734 1
Ge Ge8 8 0.0503 0.1061 0.8144 1
Ge Ge9 8 0.0719 0.6449 0.1978 1
Ge Ge10 8 0.1075 0.1968 0.4416 1
Ge Ge11 8 0.1424 0.6815 0.5600 1
N N12 8 0.0084 0.7246 0.7602 1
N N13 8 0.0170 0.7471 0.4907 1
N N14 8 0.0416 0.0790 0.3726 1
N N15 8 0.0693 0.5525 0.6141 1
N N16 8 0.1340 0.5248 0.2665 1
N N17 8 0.1734 0.1824 0.8756 1
N N18 8 0.2010 0.7072 0.1360 1
N N19 8 0.2338 0.1160 0.4956 1
] | 2.151 | 0.0 | 0.4714 | 0.0 |
MP | Zr3Tl2(CuSe4)2 | data_[Zr6Tl4Cu4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8864]
_cell_length_b [3.8586]
_cell_length_c [14.5342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4645]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3Tl2(CuSe4)2]
_chemical_formula_sum '[Zr6 Tl4 Cu4 Se16]'
_cell_volume [759.8934]
_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 0.1545 0.0000 0.3802 1
Zr Zr1 2 0.0000 0.0000 0.0000 1
Tl Tl2 4 0.1684 0.0000 0.8016 1
Cu Cu3 4 0.0427 0.5000 0.1980 1
Se Se4 4 0.0171 0.5000 0.3529 1
Se Se5 4 0.1073 0.5000 0.9579 1
Se Se6 4 0.1449 0.0000 0.1907 1
Se Se7 4 0.2037 0.0000 0.5815 1
] | 0.318 | 0.0 | 0.1508 | 0.0 |
MP | Na2ScIn(SiO3)4 | data_[Na4Sc2In2Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.0249]
_cell_length_b [9.2075]
_cell_length_c [5.4220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2ScIn(SiO3)4]
_chemical_formula_sum '[Na4 Sc2 In2 Si8 O24]'
_cell_volume [477.8478]
_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 0.3030 0.5000 1
Na Na1 2 0.0000 0.6966 0.0000 1
Sc Sc2 2 0.0000 0.8915 0.5000 1
In In3 2 0.0000 0.1043 0.0000 1
Si Si4 4 0.2089 0.5872 0.5042 1
Si Si5 4 0.2090 0.4143 0.0048 1
O O6 4 0.1188 0.9195 0.8937 1
O O7 4 0.1195 0.0780 0.4039 1
O O8 4 0.1387 0.7460 0.4396 1
O O9 4 0.1436 0.2553 0.9334 1
O O10 4 0.1503 0.4912 0.2312 1
O O11 4 0.1515 0.5107 0.7320 1
] | 4.257 | 0.002 | 0.6331 | 0.0042 |
MP | Sb3NF10 | data_[Sb12N4F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3194]
_cell_length_b [14.4788]
_cell_length_c [8.4709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb3NF10]
_chemical_formula_sum '[Sb12 N4 F40]'
_cell_volume [1019.4080]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.2365 0.5267 0.6928 1
Sb Sb1 4 0.2583 0.5367 0.1990 1
Sb Sb2 4 0.4109 0.2494 0.9102 1
N N3 4 0.0111 0.7432 0.8763 1
F F4 4 0.0250 0.5244 0.2907 1
F F5 4 0.1219 0.6372 0.6360 1
F F6 4 0.2026 0.5381 0.9317 1
F F7 4 0.2135 0.6658 0.1808 1
F F8 4 0.2336 0.1657 0.4338 1
F F9 4 0.2661 0.1433 0.8845 1
F F10 4 0.3378 0.5527 0.4259 1
F F11 4 0.3733 0.2249 0.1697 1
F F12 4 0.4304 0.6049 0.7341 1
F F13 4 0.4840 0.5706 0.1428 1
] | 0.003 | 0.491 | 0.004 | 0.2922 |
MP | Mg30VCO32 | data_[Mg30V1C1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [P4/mmm]
_cell_length_a [8.5120]
_cell_length_b [8.5120]
_cell_length_c [8.5094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30VCO32]
_chemical_formula_sum '[Mg30 V1 C1 O32]'
_cell_volume [616.5456]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2489 0.2525 1
Mg Mg1 8 0.2497 0.5000 0.2504 1
Mg Mg2 4 0.2482 0.2482 0.5000 1
Mg Mg3 4 0.2505 0.2505 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
V V8 1 0.0000 0.0000 0.0000 1
C C9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2494 0.2494 0.2502 1
O O11 4 0.0000 0.2520 0.5000 1
O O12 4 0.0000 0.2545 0.0000 1
O O13 4 0.0000 0.5000 0.2513 1
O O14 4 0.2495 0.5000 0.5000 1
O O15 4 0.2504 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2545 1
O O17 2 0.5000 0.5000 0.2503 1
] | 1.402 | 0.129 | 0.3798 | 0.1127 |
MP | PH6(NO)2 | data_[P4H24N8O8]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7966]
_cell_length_b [8.3416]
_cell_length_c [7.0415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH6(NO)2]
_chemical_formula_sum '[P4 H24 N8 O8]'
_cell_volume [409.4597]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1323 0.0264 0.6479 1
H H1 4 0.0707 0.2050 0.1803 1
H H2 4 0.2109 0.2268 0.0601 1
H H3 4 0.2445 0.5698 0.5996 1
H H4 4 0.3079 0.5941 0.8679 1
H H5 4 0.3422 0.7429 0.7207 1
H H6 4 0.4789 0.5703 0.7837 1
N N7 4 0.1748 0.2240 0.6706 1
N N8 4 0.3437 0.6191 0.7448 1
O O9 4 0.0953 0.5273 0.3326 1
O O10 4 0.3008 0.5525 0.1247 1
] | 4.846 | 0.015 | 0.6653 | 0.021 |
MP | NaCaHg2 | data_[Na2Ca2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.9875]
_cell_length_b [12.9646]
_cell_length_c [16.9388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NaCaHg2]
_chemical_formula_sum '[Na2 Ca2 Hg4]'
_cell_volume [2632.5019]
_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
Ca Ca1 2 0.0000 0.5000 0.0000 1
Hg Hg2 4 0.0000 0.2389 0.0000 1
] | 0.191 | 0.978 | 0.1046 | 0.4484 |
MP | Ba3Co3Te(PO7)2 | data_[Ba3Co3Te1P2O14]
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
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.6036]
_cell_length_b [8.6036]
_cell_length_c [5.3701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Ba3Co3Te(PO7)2]
_chemical_formula_sum '[Ba3 Co3 Te1 P2 O14]'
_cell_volume [344.2465]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.5657 0.0000 1
Co Co1 3 0.0000 0.2377 0.5000 1
Te Te2 1 0.0000 0.0000 0.0000 1
P P3 2 0.3333 0.6667 0.4623 1
O O4 6 0.0957 0.8805 0.7903 1
O O5 6 0.1897 0.4813 0.3523 1
O O6 2 0.3333 0.6667 0.7494 1
] | 2.552 | 0.0 | 0.5103 | 0.0 |
MP | RbS | data_[Rb6S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.9656]
_cell_length_b [8.9656]
_cell_length_c [6.1974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [RbS]
_chemical_formula_sum '[Rb6 S6]'
_cell_volume [431.4171]
_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
[
Rb Rb0 3 0.0000 0.3043 0.5000 1
Rb Rb1 3 0.0000 0.6403 0.0000 1
S S2 4 0.3333 0.6667 0.3271 1
S S3 2 0.0000 0.0000 0.1717 1
] | 1.578 | 0.0 | 0.4042 | 0.0 |
MP | Li3CoSiBO7 | data_[Li6Co2Si2B2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0182]
_cell_length_b [6.1382]
_cell_length_c [8.3232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3CoSiBO7]
_chemical_formula_sum '[Li6 Co2 Si2 B2 O14]'
_cell_volume [255.0249]
_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 0.2525 0.0015 0.7495 1
Li Li1 2 0.2414 0.2500 0.1053 1
Co Co2 2 0.1995 0.7500 0.3148 1
Si Si3 2 0.2768 0.2500 0.4309 1
B B4 2 0.2861 0.7500 0.0401 1
O O5 4 0.1809 0.0525 0.3018 1
O O6 2 0.0293 0.7500 0.0891 1
O O7 2 0.1332 0.2500 0.5965 1
O O8 2 0.3584 0.7500 0.8895 1
O O9 2 0.3971 0.7500 0.5246 1
O O10 2 0.4731 0.7500 0.1777 1
] | 0.052 | 0.092 | 0.0389 | 0.0871 |
MP | K5LuHf(MoO4)6 | data_[K30Lu6Hf6Mo36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
Hf 1.3000 1.5500 0.8500
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.8433]
_cell_length_b [10.8433]
_cell_length_c [38.5700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K5LuHf(MoO4)6]
_chemical_formula_sum '[K30 Lu6 Hf6 Mo36 O144]'
_cell_volume [3927.3519]
_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
[
K K0 18 0.0000 0.3872 0.2500 1
K K1 12 0.0000 0.0000 0.1466 1
Lu Lu2 6 0.0000 0.0000 0.2500 1
Hf Hf3 6 0.0000 0.0000 0.0000 1
Mo Mo4 36 0.0143 0.3866 0.3653 1
O O5 36 0.0025 0.2759 0.8451 1
O O6 36 0.0191 0.2441 0.3866 1
O O7 36 0.0290 0.1659 0.4672 1
O O8 36 0.0806 0.1890 0.7171 1
] | 3.85 | 0.004 | 0.6084 | 0.0073 |
MP | BaUTiO6 | data_[Ba4U4Ti4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6233]
_cell_length_b [8.6524]
_cell_length_c [10.2998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1128]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaUTiO6]
_chemical_formula_sum '[Ba4 U4 Ti4 O24]'
_cell_volume [574.8658]
_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 0.4648 0.7342 0.1578 1
U U1 4 0.0226 0.5183 0.3220 1
Ti Ti2 4 0.1148 0.1507 0.5499 1
O O3 4 0.0039 0.6498 0.5121 1
O O4 4 0.0716 0.5624 0.1128 1
O O5 4 0.0823 0.2138 0.7235 1
O O6 4 0.2660 0.5103 0.7363 1
O O7 4 0.3108 0.5446 0.3735 1
O O8 4 0.3770 0.1594 0.5543 1
] | 1.964 | 0.0 | 0.4511 | 0.0 |
MP | CuW3Br7 | data_[Cu8W24Br56]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pn-3]
_cell_length_a [13.7747]
_cell_length_b [13.7747]
_cell_length_c [13.7747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [201]
_chemical_formula_structural [CuW3Br7]
_chemical_formula_sum '[Cu8 W24 Br56]'
_cell_volume [2613.6464]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.1880 0.1880 0.8120 1
W W1 24 0.1192 0.2202 0.2739 1
Br Br2 24 0.0646 0.1735 0.6895 1
Br Br3 24 0.0661 0.3753 0.1741 1
Br Br4 8 0.1134 0.1134 0.1134 1
] | 2.054 | 0.0 | 0.4611 | 0.0 |
MP | Rb2Li3B(P2O7)2 | data_[Rb16Li24B8P32O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [24.2685]
_cell_length_b [14.3730]
_cell_length_c [7.1790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Rb2Li3B(P2O7)2]
_chemical_formula_sum '[Rb16 Li24 B8 P32 O112]'
_cell_volume [2504.1222]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0000 0.1141 0.2992 1
Rb Rb1 8 0.2500 0.1540 0.7500 1
Li Li2 16 0.1329 0.2353 0.5236 1
Li Li3 8 0.1186 0.5000 0.0000 1
B B4 8 0.1200 0.0000 0.0000 1
P P5 16 0.0626 0.1345 0.8022 1
P P6 16 0.1889 0.0971 0.2400 1
O O7 16 0.0607 0.0722 0.6348 1
O O8 16 0.0842 0.4167 0.4831 1
O O9 16 0.0928 0.2266 0.7815 1
O O10 16 0.1546 0.0101 0.1683 1
O O11 16 0.1699 0.3836 0.9375 1
O O12 16 0.1913 0.1771 0.1046 1
O O13 8 0.0000 0.1632 0.8676 1
O O14 8 0.2500 0.0489 0.2500 1
] | 5.555 | 0.0 | 0.6996 | 0.0 |
MP | ErNbO4 | data_[Er4Nb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.1237]
_cell_length_b [11.0321]
_cell_length_c [5.1305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.0820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ErNbO4]
_chemical_formula_sum '[Er4 Nb4 O16]'
_cell_volume [299.2491]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.3721 0.2500 1
Nb Nb1 4 0.0000 0.1092 0.7500 1
O O2 8 0.1628 0.2114 0.6600 1
O O3 8 0.2482 0.5324 0.2942 1
] | 3.48 | 0.0 | 0.5838 | 0.0 |
MP | MnZnH22C5N10(Cl2O3)2 | data_[Mn2Zn2H44C10N20Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8206]
_cell_length_b [12.5290]
_cell_length_c [13.9136]
_cell_angle_alpha [109.5443]
_cell_angle_beta [102.8168]
_cell_angle_gamma [102.2195]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnZnH22C5N10(Cl2O3)2]
_chemical_formula_sum '[Mn2 Zn2 H44 C10 N20 Cl8 O12]'
_cell_volume [1190.5928]
_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 0.0274 0.2260 0.2507 1
Zn Zn1 2 0.4618 0.7222 0.3006 1
H H2 2 0.0223 0.7858 0.3839 1
H H3 2 0.0308 0.5459 0.7754 1
H H4 2 0.0664 0.3800 0.9455 1
H H5 2 0.1104 0.1380 0.5500 1
H H6 2 0.1410 0.0225 0.7398 1
H H7 2 0.1625 0.7925 0.0901 1
H H8 2 0.1686 0.8472 0.9891 1
H H9 2 0.1937 0.4694 0.7731 1
H H10 2 0.2036 0.0899 0.3762 1
H H11 2 0.2188 0.7065 0.4715 1
H H12 2 0.2222 0.7190 0.6014 1
H H13 2 0.2256 0.4595 0.0750 1
H H14 2 0.2689 0.3813 0.4551 1
H H15 2 0.2738 0.1685 0.8307 1
H H16 2 0.2768 0.4604 0.3884 1
H H17 2 0.2781 0.1141 0.0625 1
H H18 2 0.3392 0.2191 0.0130 1
H H19 2 0.3524 0.0023 0.3662 1
H H20 2 0.4700 0.3077 0.2453 1
H H21 2 0.4709 0.9099 0.8108 1
H H22 2 0.4755 0.0006 0.7414 1
H H23 2 0.4830 0.5569 0.7689 1
C C24 2 0.0354 0.3087 0.0574 1
C C25 2 0.0564 0.8005 0.5395 1
C C26 2 0.2119 0.0476 0.8986 1
C C27 2 0.2698 0.6307 0.7608 1
C C28 2 0.3357 0.0895 0.2652 1
N N29 2 0.0135 0.1809 0.5486 1
N N30 2 0.1168 0.7813 0.0119 1
N N31 2 0.1209 0.3856 0.0214 1
N N32 2 0.1500 0.5365 0.7615 1
N N33 2 0.1791 0.7396 0.5374 1
N N34 2 0.2061 0.0830 0.8169 1
N N35 2 0.2838 0.0509 0.3365 1
N N36 2 0.3040 0.1315 0.9999 1
N N37 2 0.4437 0.6287 0.7671 1
N N38 2 0.4543 0.0413 0.2199 1
Cl Cl39 2 0.1544 0.7070 0.2402 1
Cl Cl40 2 0.3731 0.0808 0.6082 1
Cl Cl41 2 0.4411 0.3679 0.8397 1
Cl Cl42 2 0.4896 0.6288 0.4183 1
O O43 2 0.0079 0.8414 0.6235 1
O O44 2 0.1005 0.3227 0.1550 1
O O45 2 0.1404 0.9398 0.8835 1
O O46 2 0.1965 0.3915 0.3932 1
O O47 2 0.2231 0.7203 0.7537 1
O O48 2 0.2731 0.1637 0.2356 1
] | 4.095 | 0.002 | 0.6235 | 0.0042 |
MP | KNa2BO3 | data_[K2Na4B2O6]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.6516]
_cell_length_b [6.1063]
_cell_length_c [5.6441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [KNa2BO3]
_chemical_formula_sum '[K2 Na4 B2 O6]'
_cell_volume [194.7826]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0760 1
Na Na1 4 0.0000 0.2706 0.6267 1
B B2 2 0.0000 0.5000 0.2041 1
O O3 4 0.2121 0.5000 0.3342 1
O O4 2 0.0000 0.5000 0.9576 1
] | 2.798 | 0.0 | 0.5318 | 0.0 |
MP | LiFe2P2HO8 | data_[Li2Fe4P4H2O16]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1697]
_cell_length_b [8.4874]
_cell_length_c [8.7671]
_cell_angle_alpha [94.0075]
_cell_angle_beta [97.2086]
_cell_angle_gamma [106.4463]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFe2P2HO8]
_chemical_formula_sum '[Li2 Fe4 P4 H2 O16]'
_cell_volume [363.7665]
_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 0.3599 0.1640 0.6589 1
Fe Fe1 2 0.2320 0.0943 0.2734 1
Fe Fe2 2 0.3005 0.6162 0.8993 1
P P3 2 0.1414 0.2418 0.9320 1
P P4 2 0.1478 0.7577 0.5689 1
H H5 2 0.1161 0.5729 0.3734 1
O O6 2 0.0988 0.0868 0.8169 1
O O7 2 0.1024 0.6197 0.6770 1
O O8 2 0.1132 0.1894 0.4690 1
O O9 2 0.1309 0.7295 0.0444 1
O O10 2 0.2301 0.6901 0.4118 1
O O11 2 0.3067 0.2254 0.0907 1
O O12 2 0.3348 0.3869 0.8641 1
O O13 2 0.3926 0.9100 0.6338 1
] | 3.8 | 0.027 | 0.6052 | 0.0335 |
MP | Ba3UO6 | data_[Ba12U4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.2554]
_cell_length_b [9.2554]
_cell_length_c [9.2554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba3UO6]
_chemical_formula_sum '[Ba12 U4 O24]'
_cell_volume [792.8364]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Ba Ba1 4 0.0000 0.0000 0.5000 1
U U2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2255 1
] | 2.157 | 0.023 | 0.472 | 0.0295 |
MP | Tm6Mn(GeS7)2 | data_[Tm6Mn1Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.7401]
_cell_length_b [9.7401]
_cell_length_c [5.7405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Tm6Mn(GeS7)2]
_chemical_formula_sum '[Tm6 Mn1 Ge2 S14]'
_cell_volume [471.6348]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 3 0.1078 0.7976 0.2399 1
Tm Tm1 3 0.4642 0.0239 0.7466 1
Mn Mn2 1 0.3333 0.6667 0.5267 1
Ge Ge3 1 0.0000 0.0000 0.6606 1
Ge Ge4 1 0.6667 0.3333 0.1687 1
S S5 3 0.0828 0.5128 0.2974 1
S S6 3 0.1771 0.7607 0.7784 1
S S7 3 0.2370 0.0864 0.4949 1
S S8 3 0.4297 0.2475 0.0006 1
S S9 1 0.0000 0.0000 0.0427 1
S S10 1 0.6667 0.3333 0.5495 1
] | 0.919 | 0.027 | 0.2998 | 0.0335 |
MP | KP(HO2)2 | data_[K4P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3283]
_cell_length_b [7.6968]
_cell_length_c [7.7400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KP(HO2)2]
_chemical_formula_sum '[K4 P4 H8 O16]'
_cell_volume [436.5725]
_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 0.1697 0.2526 0.3127 1
P P1 4 0.1765 0.2678 0.7655 1
H H2 4 0.0673 0.4771 0.9278 1
H H3 4 0.1150 0.8539 0.4304 1
O O4 4 0.0373 0.1893 0.6448 1
O O5 4 0.0745 0.3482 0.9372 1
O O6 4 0.1925 0.5974 0.1985 1
O O7 4 0.2129 0.8933 0.3501 1
] | 4.919 | 0.057 | 0.669 | 0.0602 |
MP | TePb5O8 | data_[Te4Pb20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5990]
_cell_length_b [12.2714]
_cell_length_c [13.1611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TePb5O8]
_chemical_formula_sum '[Te4 Pb20 O32]'
_cell_volume [1011.8341]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0721 0.1137 0.7185 1
Pb Pb1 4 0.1756 0.1205 0.0447 1
Pb Pb2 4 0.2149 0.6075 0.1000 1
Pb Pb3 4 0.2737 0.1201 0.3772 1
Pb Pb4 4 0.2853 0.6547 0.4201 1
Pb Pb5 4 0.4118 0.6282 0.7424 1
O O6 4 0.0229 0.6533 0.6784 1
O O7 4 0.0626 0.2312 0.1747 1
O O8 4 0.0655 0.5455 0.2469 1
O O9 4 0.1537 0.0762 0.6014 1
O O10 4 0.1740 0.5754 0.5297 1
O O11 4 0.2296 0.5925 0.9247 1
O O12 4 0.3717 0.1195 0.8493 1
O O13 4 0.4194 0.0503 0.2831 1
] | 2.291 | 0.0 | 0.4856 | 0.0 |
MP | Ca2CrO4 | data_[Ca16Cr8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.5943]
_cell_length_b [5.6444]
_cell_length_c [9.6632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ca2CrO4]
_chemical_formula_sum '[Ca16 Cr8 O32]'
_cell_volume [741.4703]
_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
[
Ca Ca0 4 0.0489 0.7199 0.7721 1
Ca Ca1 4 0.1207 0.6854 0.4178 1
Ca Ca2 4 0.1283 0.2267 0.9955 1
Ca Ca3 4 0.2023 0.1813 0.6451 1
Cr Cr4 4 0.0297 0.7764 0.1275 1
Cr Cr5 4 0.2264 0.1766 0.2839 1
O O6 4 0.0170 0.5578 0.9976 1
O O7 4 0.0269 0.9565 0.5594 1
O O8 4 0.0483 0.2857 0.7726 1
O O9 4 0.1197 0.3529 0.2452 1
O O10 4 0.1481 0.8700 0.1947 1
O O11 4 0.1913 0.6137 0.6397 1
O O12 4 0.1983 0.9424 0.8451 1
O O13 4 0.2420 0.9931 0.4365 1
] | 1.894 | 0.045 | 0.4432 | 0.0501 |
MP | Li7Si2(NiO4)3 | data_[Li14Si4Ni6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [4.8757]
_cell_length_b [8.4933]
_cell_length_c [9.7063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7739]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li7Si2(NiO4)3]
_chemical_formula_sum '[Li14 Si4 Ni6 O24]'
_cell_volume [396.1107]
_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 0.2410 0.2474 0.2467 1
Li Li1 4 0.2415 0.0789 0.7533 1
Li Li2 4 0.2422 0.9209 0.2471 1
Li Li3 2 0.0000 0.0832 0.0000 1
Si Si4 2 0.0000 0.4162 0.0000 1
Si Si5 2 0.0000 0.7498 0.0000 1
Ni Ni6 2 0.0000 0.2531 0.5000 1
Ni Ni7 2 0.0000 0.5824 0.5000 1
Ni Ni8 2 0.0000 0.9187 0.5000 1
O O9 4 0.0926 0.5833 0.8950 1
O O10 4 0.1135 0.0755 0.3834 1
O O11 4 0.1397 0.7627 0.3902 1
O O12 4 0.1504 0.2689 0.8949 1
O O13 4 0.1507 0.4133 0.3833 1
O O14 4 0.1511 0.8968 0.8965 1
] | 0.591 | 0.06 | 0.2285 | 0.0626 |
MP | La4Mn(NiO4)3 | data_[La4Mn1Ni3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4548]
_cell_length_b [5.4569]
_cell_length_c [9.5702]
_cell_angle_alpha [91.2696]
_cell_angle_beta [105.8810]
_cell_angle_gamma [118.7232]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La4Mn(NiO4)3]
_chemical_formula_sum '[La4 Mn1 Ni3 O12]'
_cell_volume [236.2593]
_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 2 0.2471 0.1240 0.3713 1
La La1 2 0.2520 0.6271 0.8791 1
Mn Mn2 1 0.0000 0.5000 0.5000 1
Ni Ni3 2 0.4976 0.2484 0.7488 1
Ni Ni4 1 0.0000 0.0000 0.0000 1
O O5 2 0.1758 0.3090 0.6191 1
O O6 2 0.1826 0.8134 0.1215 1
O O7 2 0.2392 0.8302 0.6556 1
O O8 2 0.2433 0.3375 0.1534 1
O O9 2 0.3061 0.1511 0.9083 1
O O10 2 0.3119 0.6521 0.4125 1
] | 0.165 | 0.026 | 0.0939 | 0.0325 |
MP | PmPaO4 | data_[Pm1Pa1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Pa 1.5000 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8495]
_cell_length_b [3.8495]
_cell_length_c [5.5236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PmPaO4]
_chemical_formula_sum '[Pm1 Pa1 O4]'
_cell_volume [81.8535]
_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
[
Pm Pm0 1 0.0000 0.0000 0.0000 1
Pa Pa1 1 0.5000 0.5000 0.5000 1
O O2 4 0.0000 0.5000 0.2668 1
] | 2.263 | 0.004 | 0.4828 | 0.0073 |
MP | Li3Mn(FeO3)2 | data_[Li6Mn2Fe4O12]
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 [C2/m]
_cell_length_a [12.8461]
_cell_length_b [3.0318]
_cell_length_c [6.0497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Mn(FeO3)2]
_chemical_formula_sum '[Li6 Mn2 Fe4 O12]'
_cell_volume [228.5384]
_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 0.1631 0.5000 0.3316 1
Li Li1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
Fe Fe3 4 0.1645 0.5000 0.8372 1
O O4 4 0.0047 0.5000 0.7453 1
O O5 4 0.1577 0.0000 0.5942 1
O O6 4 0.1725 0.0000 0.0729 1
] | 0.667 | 0.023 | 0.2467 | 0.0295 |
MP | PH5NO3F | data_[P4H20N4O12F4]
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 [P-1]
_cell_length_a [7.5434]
_cell_length_b [7.5525]
_cell_length_c [7.9285]
_cell_angle_alpha [83.2517]
_cell_angle_beta [83.9399]
_cell_angle_gamma [70.0515]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH5NO3F]
_chemical_formula_sum '[P4 H20 N4 O12 F4]'
_cell_volume [420.6194]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.2615 0.2612 0.4020 1
P P1 2 0.2843 0.7653 0.0497 1
H H2 2 0.0590 0.3020 0.9526 1
H H3 2 0.1271 0.7682 0.5282 1
H H4 2 0.1800 0.2758 0.7599 1
H H5 2 0.1960 0.7528 0.7279 1
H H6 2 0.1992 0.9410 0.5856 1
H H7 2 0.2275 0.4051 0.9030 1
H H8 2 0.2893 0.1642 0.9345 1
H H9 2 0.3588 0.7216 0.5605 1
H H10 2 0.3797 0.5427 0.2745 1
H H11 2 0.4819 0.1081 0.2096 1
N N12 2 0.1903 0.2883 0.8879 1
N N13 2 0.2201 0.7957 0.5995 1
O O14 2 0.1524 0.1969 0.5533 1
O O15 2 0.1841 0.6672 0.9567 1
O O16 2 0.3578 0.4024 0.4238 1
O O17 2 0.3852 0.8856 0.9437 1
O O18 2 0.3948 0.0843 0.3127 1
O O19 2 0.4192 0.6354 0.1850 1
F F20 2 0.1082 0.3660 0.2640 1
F F21 2 0.1207 0.9070 0.1637 1
] | 5.295 | 0.003 | 0.6875 | 0.0058 |
MP | K6MnS4 | data_[K12Mn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.9100]
_cell_length_b [9.9100]
_cell_length_c [7.7555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6MnS4]
_chemical_formula_sum '[K12 Mn2 S8]'
_cell_volume [659.6064]
_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 6 0.0604 0.5302 0.8666 1
K K1 6 0.1466 0.2931 0.5417 1
Mn Mn2 2 0.3333 0.6667 0.2526 1
S S3 6 0.1970 0.3940 0.1536 1
S S4 2 0.3333 0.6667 0.5694 1
] | 1.297 | 0.0 | 0.3643 | 0.0 |
MP | KCoH6(N3O4)2 | data_[K4Co4H24N24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8461]
_cell_length_b [11.4386]
_cell_length_c [12.9903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KCoH6(N3O4)2]
_chemical_formula_sum '[K4 Co4 H24 N24 O32]'
_cell_volume [1017.2704]
_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 0.1868 0.1339 0.4767 1
Co Co1 4 0.2436 0.5844 0.3104 1
H H2 4 0.0612 0.9970 0.7616 1
H H3 4 0.0628 0.6909 0.4538 1
H H4 4 0.0683 0.1816 0.1531 1
H H5 4 0.0727 0.6013 0.7939 1
H H6 4 0.1051 0.7836 0.3583 1
H H7 4 0.1294 0.5550 0.6764 1
N N8 4 0.0251 0.5217 0.2282 1
N N9 4 0.0411 0.3515 0.8889 1
N N10 4 0.0690 0.6987 0.3750 1
N N11 4 0.0779 0.5291 0.7468 1
N N12 4 0.1796 0.4718 0.4205 1
N N13 4 0.2064 0.3082 0.6972 1
O O14 4 0.0273 0.2428 0.8977 1
O O15 4 0.0355 0.4897 0.4770 1
O O16 4 0.0380 0.2960 0.6619 1
O O17 4 0.0568 0.4513 0.1564 1
O O18 4 0.0814 0.9176 0.5706 1
O O19 4 0.1457 0.0578 0.2565 1
O O20 4 0.1539 0.7481 0.1587 1
O O21 4 0.2206 0.6195 0.9312 1
] | 2.78 | 0.257 | 0.5303 | 0.1871 |
MP | K3Al4P2O8F9 | data_[K6Al8P4O16F18]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8258]
_cell_length_b [14.0264]
_cell_length_c [7.3864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3Al4P2O8F9]
_chemical_formula_sum '[K6 Al8 P4 O16 F18]'
_cell_volume [679.4195]
_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 0.1881 0.0097 0.7908 1
K K1 2 0.0803 0.7500 0.5411 1
Al Al2 4 0.3279 0.1221 0.3190 1
Al Al3 2 0.0269 0.7500 0.0521 1
Al Al4 2 0.4841 0.2500 0.9614 1
P P5 4 0.3472 0.6023 0.2847 1
O O6 4 0.1376 0.6540 0.2235 1
O O7 4 0.3167 0.0015 0.2114 1
O O8 4 0.4231 0.6052 0.5018 1
O O9 4 0.4991 0.1503 0.8050 1
F F10 4 0.0912 0.1561 0.1211 1
F F11 4 0.1548 0.0919 0.4538 1
F F12 4 0.4732 0.1610 0.1472 1
F F13 2 0.2045 0.2500 0.8679 1
F F14 2 0.2345 0.7500 0.9352 1
F F15 2 0.3227 0.2500 0.3901 1
] | 5.701 | 0.0 | 0.7061 | 0.0 |
MP | Sr2La14Mg4(Ga4O15)3 | data_[Sr2La14Mg4Ga12O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5792]
_cell_length_b [5.5821]
_cell_length_c [36.6048]
_cell_angle_alpha [94.0137]
_cell_angle_beta [90.2944]
_cell_angle_gamma [119.4351]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2La14Mg4(Ga4O15)3]
_chemical_formula_sum '[Sr2 La14 Mg4 Ga12 O45]'
_cell_volume [989.3935]
_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 0.5828 0.6792 0.7771 1
Sr Sr1 1 0.9646 0.4344 0.9034 1
La La2 1 0.0268 0.5607 0.0962 1
La La3 1 0.0998 0.6904 0.2804 1
La La4 1 0.1502 0.8095 0.4696 1
La La5 1 0.2538 0.0554 0.8456 1
La La6 1 0.2607 0.9592 0.6518 1
La La7 1 0.3545 0.1901 0.0312 1
La La8 1 0.4002 0.3098 0.2199 1
La La9 1 0.4747 0.4402 0.4053 1
La La10 1 0.5384 0.5671 0.5952 1
La La11 1 0.6308 0.8033 0.9709 1
La La12 1 0.7249 0.9403 0.1550 1
La La13 1 0.7751 0.0598 0.3449 1
La La14 1 0.8518 0.1918 0.5307 1
La La15 1 0.8794 0.3013 0.7197 1
Mg Mg16 1 0.0333 0.5187 0.0042 1
Mg Mg17 1 0.2753 0.0158 0.7538 1
Mg Mg18 1 0.5193 0.6024 0.6855 1
Mg Mg19 1 0.6531 0.7679 0.8791 1
Ga Ga20 1 0.0628 0.6257 0.1880 1
Ga Ga21 1 0.1249 0.7499 0.3751 1
Ga Ga22 1 0.1895 0.8756 0.5617 1
Ga Ga23 1 0.2712 0.1022 0.9345 1
Ga Ga24 1 0.3772 0.2512 0.1251 1
Ga Ga25 1 0.4374 0.3751 0.3126 1
Ga Ga26 1 0.5002 0.5001 0.5000 1
Ga Ga27 1 0.6860 0.8728 0.0615 1
Ga Ga28 1 0.7499 0.9998 0.2500 1
Ga Ga29 1 0.8127 0.1253 0.4377 1
Ga Ga30 1 0.8822 0.2521 0.6251 1
Ga Ga31 1 0.8920 0.3493 0.8092 1
O O32 1 0.0308 0.1564 0.7773 1
O O33 1 0.0319 0.6349 0.7718 1
O O34 1 0.0425 0.1669 0.2915 1
O O35 1 0.0739 0.0792 0.0829 1
O O36 1 0.0946 0.6111 0.6001 1
O O37 1 0.1104 0.1176 0.5969 1
O O38 1 0.1473 0.4087 0.6651 1
O O39 1 0.1499 0.3877 0.1522 1
O O40 1 0.1657 0.8969 0.1494 1
O O41 1 0.2082 0.3333 0.4584 1
O O42 1 0.2354 0.8682 0.9756 1
O O43 1 0.2475 0.3578 0.9726 1
O O44 1 0.2736 0.6374 0.5266 1
O O45 1 0.2908 0.1429 0.5237 1
O O46 1 0.3026 0.6752 0.0448 1
O O47 1 0.3359 0.1063 0.3509 1
O O48 1 0.3514 0.6127 0.3478 1
O O49 1 0.4118 0.9094 0.9030 1
O O50 1 0.4129 0.3915 0.8980 1
O O51 1 0.4179 0.9170 0.4164 1
O O52 1 0.4578 0.8330 0.2084 1
O O53 1 0.4604 0.3417 0.7229 1
O O54 1 0.4863 0.8721 0.7206 1
O O55 1 0.5238 0.1372 0.2772 1
O O56 1 0.5247 0.1612 0.7956 1
O O57 1 0.5392 0.6440 0.2741 1
O O58 1 0.5817 0.0825 0.5847 1
O O59 1 0.5907 0.6048 0.1012 1
O O60 1 0.6031 0.1158 0.0981 1
O O61 1 0.6593 0.3948 0.6515 1
O O62 1 0.6695 0.4179 0.1669 1
O O63 1 0.6841 0.8976 0.6491 1
O O64 1 0.7121 0.8580 0.4761 1
O O65 1 0.7273 0.3630 0.4730 1
O O66 1 0.7626 0.6333 0.0240 1
O O67 1 0.7747 0.1431 0.0213 1
O O68 1 0.7928 0.6673 0.5413 1
O O69 1 0.8325 0.5831 0.3335 1
O O70 1 0.8561 0.1075 0.8491 1
O O71 1 0.8780 0.6117 0.8467 1
O O72 1 0.8986 0.8871 0.4022 1
O O73 1 0.9051 0.9102 0.9204 1
O O74 1 0.9141 0.3936 0.3991 1
O O75 1 0.9619 0.3565 0.2261 1
O O76 1 0.9770 0.8631 0.2230 1
] | 1.241 | 0.119 | 0.3556 | 0.106 |
MP | Cs3Cu2Cl5 | data_[Cs12Cu8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4783]
_cell_length_b [10.6363]
_cell_length_c [13.3029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3Cu2Cl5]
_chemical_formula_sum '[Cs12 Cu8 Cl20]'
_cell_volume [1341.1170]
_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 0.0387 0.5132 0.6790 1
Cs Cs1 4 0.1073 0.2500 0.9540 1
Cu Cu2 4 0.2077 0.2500 0.5490 1
Cu Cu3 4 0.2351 0.7500 0.8628 1
Cl Cl4 8 0.1853 0.5668 0.9409 1
Cl Cl5 4 0.0235 0.7500 0.4892 1
Cl Cl6 4 0.1792 0.2500 0.2069 1
Cl Cl7 4 0.1969 0.7500 0.2027 1
] | 2.307 | 0.0 | 0.4872 | 0.0 |
MP | Sr(SbO3)2 | data_[Sr8Sb16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5949]
_cell_length_b [7.4138]
_cell_length_c [12.5983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr(SbO3)2]
_chemical_formula_sum '[Sr8 Sb16 O48]'
_cell_volume [1110.3887]
_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 0.2091 0.3918 0.7824 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.0000 0.2429 0.2500 1
Sb Sb3 4 0.0000 0.5000 0.0000 1
Sb Sb4 4 0.2500 0.2500 0.5000 1
O O5 8 0.0303 0.4495 0.1620 1
O O6 8 0.0369 0.2500 0.9624 1
O O7 8 0.0549 0.0562 0.1670 1
O O8 8 0.1638 0.0432 0.5291 1
O O9 8 0.1647 0.4353 0.5556 1
O O10 8 0.1659 0.2771 0.3341 1
] | 1.651 | 0.145 | 0.4137 | 0.123 |
MP | CoPO4 | data_[Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7371]
_cell_length_b [6.4306]
_cell_length_c [9.2584]
_cell_angle_alpha [73.7498]
_cell_angle_beta [79.0198]
_cell_angle_gamma [79.6220]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoPO4]
_chemical_formula_sum '[Co4 P4 O16]'
_cell_volume [318.9915]
_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 2 0.2101 0.8259 0.4380 1
Co Co1 2 0.3282 0.8987 0.8053 1
P P2 2 0.1836 0.1242 0.1056 1
P P3 2 0.3317 0.2771 0.4866 1
O O4 2 0.0707 0.7382 0.8800 1
O O5 2 0.1416 0.1488 0.4601 1
O O6 2 0.1570 0.9092 0.2380 1
O O7 2 0.2387 0.5162 0.4564 1
O O8 2 0.2496 0.0745 0.9515 1
O O9 2 0.3705 0.2442 0.1378 1
O O10 2 0.3935 0.1770 0.6518 1
O O11 2 0.4172 0.7681 0.6106 1
] | 0.982 | 0.09 | 0.3116 | 0.0857 |
MP | Re2S2O13 | data_[Re8S8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [7.4415]
_cell_length_b [7.3811]
_cell_length_c [17.1968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Re2S2O13]
_chemical_formula_sum '[Re8 S8 O52]'
_cell_volume [944.5553]
_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
[
Re Re0 8 0.2616 0.1533 0.1007 1
S S1 4 0.1350 0.7500 0.0000 1
S S2 4 0.2351 0.6231 0.7500 1
O O3 8 0.0202 0.6605 0.0601 1
O O4 8 0.1611 0.5047 0.6797 1
O O5 8 0.2272 0.1487 0.6494 1
O O6 8 0.2548 0.6122 0.5353 1
O O7 8 0.4819 0.1084 0.1216 1
O O8 4 0.1359 0.7120 0.2500 1
O O9 4 0.3022 0.2500 0.0000 1
O O10 4 0.4277 0.6191 0.7500 1
] | 2.034 | 0.008 | 0.4589 | 0.0128 |
MP | K2ReBr6 | data_[K8Re4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6861]
_cell_length_b [10.6861]
_cell_length_c [10.6861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2ReBr6]
_chemical_formula_sum '[K8 Re4 Br24]'
_cell_volume [1220.2846]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Re Re1 4 0.0000 0.0000 0.0000 1
Br Br2 24 0.0000 0.0000 0.2374 1
] | 0.97 | 0.0 | 0.3094 | 0.0 |
MP | BaLa2Cl8 | data_[Ba4La8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [13.2057]
_cell_length_b [13.2057]
_cell_length_c [7.9935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [BaLa2Cl8]
_chemical_formula_sum '[Ba4 La8 Cl32]'
_cell_volume [1393.9831]
_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 2 0.0000 0.0000 0.0000 1
Ba Ba1 2 0.0000 0.5000 0.7500 1
La La2 8 0.1368 0.7896 0.4477 1
Cl Cl3 8 0.0267 0.2377 0.6896 1
Cl Cl4 8 0.0461 0.1408 0.2934 1
Cl Cl5 8 0.0887 0.3907 0.0573 1
Cl Cl6 8 0.1730 0.7561 0.0917 1
] | 3.837 | 0.079 | 0.6076 | 0.0775 |
MP | Rb3CrF7 | data_[Rb6Cr2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.2246]
_cell_length_b [8.2246]
_cell_length_c [6.0444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Rb3CrF7]
_chemical_formula_sum '[Rb6 Cr2 F14]'
_cell_volume [408.8703]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1919 0.6919 0.5000 1
Rb Rb1 2 0.0000 0.0000 0.0000 1
Cr Cr2 2 0.0000 0.5000 0.0000 1
F F3 8 0.1114 0.3886 0.2233 1
F F4 4 0.1591 0.6591 0.0000 1
F F5 2 0.0000 0.0000 0.5000 1
] | 1.483 | 0.005 | 0.3913 | 0.0088 |
MP | TlI | data_[Tl4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.7404]
_cell_length_b [13.3583]
_cell_length_c [5.3078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlI]
_chemical_formula_sum '[Tl4 I4]'
_cell_volume [336.1113]
_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 0.0000 0.3860 0.2500 1
I I1 4 0.0000 0.1326 0.2500 1
] | 2.145 | 0.001 | 0.4707 | 0.0024 |
MP | Sc2H10S3O17 | data_[Sc4H20S6O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2766]
_cell_length_b [11.2862]
_cell_length_c [11.6890]
_cell_angle_alpha [79.0614]
_cell_angle_beta [84.5235]
_cell_angle_gamma [89.6487]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sc2H10S3O17]
_chemical_formula_sum '[Sc4 H20 S6 O34]'
_cell_volume [809.2236]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.3568 0.1269 0.7715 1
Sc Sc1 1 0.0000 0.5000 0.0000 1
Sc Sc2 1 0.0000 0.5000 0.5000 1
H H3 2 0.1920 0.8452 0.4761 1
H H4 2 0.2146 0.9224 0.7704 1
H H5 2 0.3367 0.9160 0.0651 1
H H6 2 0.3385 0.0330 0.1187 1
H H7 2 0.3421 0.2762 0.3471 1
H H8 2 0.3424 0.5774 0.6301 1
H H9 2 0.3761 0.6224 0.4917 1
H H10 2 0.4216 0.7087 0.9084 1
H H11 2 0.4450 0.6425 0.9264 1
H H12 2 0.4548 0.5767 0.1886 1
S S13 2 0.0453 0.1860 0.0168 1
S S14 2 0.1447 0.1950 0.5053 1
S S15 2 0.2983 0.4959 0.2447 1
O O16 2 0.0148 0.6849 0.9917 1
O O17 2 0.0656 0.8447 0.5374 1
O O18 2 0.1293 0.3208 0.5222 1
O O19 2 0.1513 0.8895 0.9610 1
O O20 2 0.1546 0.1758 0.8972 1
O O21 2 0.1557 0.4663 0.1636 1
O O22 2 0.1608 0.8478 0.3077 1
O O23 2 0.1719 0.5454 0.3402 1
O O24 2 0.1939 0.1522 0.1068 1
O O25 2 0.2152 0.1075 0.6017 1
O O26 2 0.2771 0.5776 0.5559 1
O O27 2 0.2883 0.4797 0.9053 1
O O28 2 0.3012 0.1892 0.3987 1
O O29 2 0.3458 0.8508 0.3512 1
O O30 2 0.4207 0.9561 0.1153 1
O O31 2 0.4264 0.3917 0.2965 1
O O32 2 0.4795 0.2731 0.6813 1
] | 0.62 | 0.55 | 0.2356 | 0.3147 |
MP | Li2Cr3BiO8 | data_[Li8Cr12Bi4O32]
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
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6506]
_cell_length_b [8.6714]
_cell_length_c [8.7023]
_cell_angle_alpha [90.2524]
_cell_angle_beta [90.6363]
_cell_angle_gamma [90.3951]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Cr3BiO8]
_chemical_formula_sum '[Li8 Cr12 Bi4 O32]'
_cell_volume [652.7179]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0003 0.5012 0.4994 1
Li Li1 1 0.2483 0.2480 0.7495 1
Li Li2 1 0.2498 0.7497 0.2483 1
Li Li3 1 0.4999 0.5015 0.0023 1
Li Li4 1 0.5003 0.0015 0.4992 1
Li Li5 1 0.7512 0.2471 0.2497 1
Li Li6 1 0.7517 0.7500 0.7501 1
Li Li7 1 0.9998 0.0024 0.0010 1
Cr Cr8 1 0.1102 0.1249 0.3615 1
Cr Cr9 1 0.1257 0.3620 0.1121 1
Cr Cr10 1 0.1422 0.6077 0.8750 1
Cr Cr11 1 0.3618 0.1119 0.1256 1
Cr Cr12 1 0.3744 0.8598 0.8902 1
Cr Cr13 1 0.3865 0.6232 0.6395 1
Cr Cr14 1 0.6079 0.8747 0.1431 1
Cr Cr15 1 0.6253 0.6370 0.3860 1
Cr Cr16 1 0.6450 0.3905 0.6255 1
Cr Cr17 1 0.8608 0.8911 0.3736 1
Cr Cr18 1 0.8739 0.1385 0.6085 1
Cr Cr19 1 0.8891 0.3763 0.8612 1
Bi Bi20 1 0.1234 0.8759 0.6241 1
Bi Bi21 1 0.3753 0.3737 0.3754 1
Bi Bi22 1 0.6259 0.1244 0.8770 1
Bi Bi23 1 0.8767 0.6257 0.1252 1
O O24 1 0.0935 0.8928 0.3645 1
O O25 1 0.1056 0.1352 0.5943 1
O O26 1 0.1229 0.3885 0.8822 1
O O27 1 0.1256 0.3621 0.3482 1
O O28 1 0.1325 0.1328 0.1323 1
O O29 1 0.1372 0.5948 0.1040 1
O O30 1 0.1408 0.8344 0.8859 1
O O31 1 0.1566 0.6128 0.6452 1
O O32 1 0.3493 0.1254 0.3615 1
O O33 1 0.3620 0.6265 0.8678 1
O O34 1 0.3627 0.3484 0.1266 1
O O35 1 0.3641 0.0918 0.8954 1
O O36 1 0.3861 0.8537 0.6582 1
O O37 1 0.3884 0.8818 0.1223 1
O O38 1 0.3892 0.6232 0.4034 1
O O39 1 0.4080 0.3868 0.6254 1
O O40 1 0.5945 0.1050 0.1351 1
O O41 1 0.6077 0.8629 0.9147 1
O O42 1 0.6139 0.6447 0.1565 1
O O43 1 0.6199 0.6086 0.6168 1
O O44 1 0.6261 0.8672 0.3612 1
O O45 1 0.6266 0.4018 0.3908 1
O O46 1 0.6379 0.1659 0.6144 1
O O47 1 0.6562 0.3874 0.8530 1
O O48 1 0.8338 0.8864 0.1397 1
O O49 1 0.8557 0.6556 0.3831 1
O O50 1 0.8607 0.3742 0.6307 1
O O51 1 0.8620 0.9080 0.6051 1
O O52 1 0.8814 0.1196 0.3807 1
O O53 1 0.8841 0.1458 0.8417 1
O O54 1 0.8940 0.3666 0.0924 1
O O55 1 0.9152 0.6101 0.8639 1
] | 0.426 | 0.035 | 0.1843 | 0.0411 |
MP | V3(FeO6)2 | data_[V12Fe8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.5841]
_cell_length_b [9.4473]
_cell_length_c [12.2873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [V3(FeO6)2]
_chemical_formula_sum '[V12 Fe8 O48]'
_cell_volume [996.4538]
_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 0.0362 0.8211 0.9617 1
V V1 4 0.2446 0.1722 0.1358 1
V V2 4 0.2493 0.7544 0.3556 1
Fe Fe3 4 0.0600 0.4438 0.2845 1
Fe Fe4 4 0.0652 0.5468 0.7572 1
O O5 4 0.0484 0.3247 0.4044 1
O O6 4 0.0498 0.5463 0.1594 1
O O7 4 0.0573 0.6553 0.8985 1
O O8 4 0.0657 0.4334 0.6236 1
O O9 4 0.0683 0.0898 0.1391 1
O O10 4 0.0728 0.1836 0.8213 1
O O11 4 0.1101 0.8513 0.2900 1
O O12 4 0.1119 0.9367 0.6807 1
O O13 4 0.2203 0.7694 0.4981 1
O O14 4 0.2235 0.8791 0.9673 1
O O15 4 0.2411 0.3275 0.2176 1
O O16 4 0.2483 0.5705 0.3165 1
] | 0.24 | 0.192 | 0.1235 | 0.1514 |
MP | Li2MnF4 | data_[Li8Mn4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3510]
_cell_length_b [5.7836]
_cell_length_c [5.4343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5177]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2MnF4]
_chemical_formula_sum '[Li8 Mn4 F16]'
_cell_volume [324.7193]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2022 0.1492 0.7830 1
Mn Mn1 4 0.0000 0.3393 0.2500 1
F F2 8 0.1144 0.3843 0.5885 1
F F3 8 0.1493 0.1319 0.1182 1
] | 4.014 | 0.024 | 0.6186 | 0.0305 |
MP | PH2NF2 | data_[P4H8N4F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3031]
_cell_length_b [13.1028]
_cell_length_c [4.9643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH2NF2]
_chemical_formula_sum '[P4 H8 N4 F8]'
_cell_volume [311.5370]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2842 0.5878 0.6380 1
H H1 4 0.2491 0.1265 0.6535 1
H H2 4 0.4350 0.2284 0.6242 1
N N3 4 0.4377 0.1629 0.7395 1
F F4 4 0.0516 0.6741 0.4631 1
F F5 4 0.2020 0.5829 0.9240 1
] | 4.755 | 0.09 | 0.6606 | 0.0857 |
MP | Bi2MoO6 | data_[Bi8Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.4466]
_cell_length_b [16.8993]
_cell_length_c [5.4640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Bi2MoO6]
_chemical_formula_sum '[Bi8 Mo4 O24]'
_cell_volume [502.9298]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 8 0.0000 0.1734 0.4753 1
Mo Mo1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.1097 0.0809 1
O O3 8 0.2500 0.0202 0.7500 1
O O4 8 0.2500 0.2489 0.7500 1
] | 0.519 | 0.046 | 0.2101 | 0.0509 |
MP | Zr2TcRu | data_[Zr4Tc2Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tc 1.9000 1.3500 0.7417
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2062]
_cell_length_b [11.2474]
_cell_length_c [15.7608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr2TcRu]
_chemical_formula_sum '[Zr4 Tc2 Ru2]'
_cell_volume [1631.9609]
_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 0.2486 0.5000 0.5000 1
Tc Tc1 2 0.0000 0.0000 0.0000 1
Ru Ru2 2 0.0000 0.5000 0.5000 1
] | 0.108 | 3.87 | 0.0683 | 0.8794 |
MP | NaNdTiO4 | data_[Na2Nd2Ti2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7592]
_cell_length_b [3.7592]
_cell_length_c [13.0986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NaNdTiO4]
_chemical_formula_sum '[Na2 Nd2 Ti2 O8]'
_cell_volume [185.1046]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.4165 1
Nd Nd1 2 0.0000 0.5000 0.1081 1
Ti Ti2 2 0.0000 0.5000 0.7289 1
O O3 4 0.0000 0.0000 0.2339 1
O O4 2 0.0000 0.5000 0.5941 1
O O5 2 0.0000 0.5000 0.9305 1
] | 2.446 | 0.006 | 0.5005 | 0.0101 |
MP | PSeCl9 | data_[P8Se8Cl72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [17.3984]
_cell_length_b [12.3086]
_cell_length_c [12.2455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [PSeCl9]
_chemical_formula_sum '[P8 Se8 Cl72]'
_cell_volume [2622.3600]
_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 8 0.0096 0.7287 0.9917 1
Se Se1 4 0.2500 0.1058 0.7707 1
Se Se2 4 0.2500 0.5294 0.7002 1
Cl Cl3 8 0.0493 0.1352 0.3922 1
Cl Cl4 8 0.0604 0.1788 0.0744 1
Cl Cl5 8 0.0698 0.6361 0.0917 1
Cl Cl6 8 0.0815 0.6807 0.4083 1
Cl Cl7 8 0.1103 0.5331 0.7062 1
Cl Cl8 8 0.1112 0.0969 0.7766 1
Cl Cl9 4 0.2500 0.0685 0.0248 1
Cl Cl10 4 0.2500 0.1295 0.5924 1
Cl Cl11 4 0.2500 0.1841 0.3067 1
Cl Cl12 4 0.2500 0.5819 0.2586 1
Cl Cl13 4 0.2500 0.6100 0.8747 1
Cl Cl14 4 0.2500 0.6893 0.6121 1
] | 2.261 | 0.0 | 0.4826 | 0.0 |
MP | SiO2 | data_[Si48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [9.3275]
_cell_length_b [19.3262]
_cell_length_c [15.0834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si48 O96]'
_cell_volume [2719.0231]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.1681 0.0822 0.5001 1
Si Si1 16 0.1696 0.1808 0.6598 1
Si Si2 16 0.1728 0.1788 0.8640 1
O O3 16 0.2080 0.1156 0.5963 1
O O4 16 0.2168 0.1628 0.7612 1
O O5 16 0.2298 0.3848 0.4242 1
O O6 8 0.0000 0.0967 0.4758 1
O O7 8 0.0000 0.1863 0.8741 1
O O8 8 0.0000 0.1972 0.6565 1
O O9 8 0.1995 0.0000 0.5049 1
O O10 8 0.2500 0.2500 0.1243 1
O O11 8 0.2500 0.2500 0.3967 1
] | 5.555 | 0.021 | 0.6996 | 0.0275 |
MP | Mg2FeW3S8 | data_[Mg6Fe3W9S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.0335]
_cell_length_b [7.0335]
_cell_length_c [18.0877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mg2FeW3S8]
_chemical_formula_sum '[Mg6 Fe3 W9 S24]'
_cell_volume [774.9134]
_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
[
Mg Mg0 3 0.0000 0.0000 0.1449 1
Mg Mg1 3 0.0000 0.0000 0.9080 1
Fe Fe2 3 0.0000 0.0000 0.4569 1
W W3 9 0.1933 0.3866 0.3388 1
S S4 9 0.0048 0.5024 0.7354 1
S S5 9 0.0507 0.5253 0.2445 1
S S6 3 0.0000 0.0000 0.2763 1
S S7 3 0.0000 0.0000 0.7642 1
] | 0.0 | 0.259 | 0.0 | 0.1881 |
MP | MgSO3 | data_[Mg8S8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [5.3451]
_cell_length_b [11.9919]
_cell_length_c [8.0934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8879]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgSO3]
_chemical_formula_sum '[Mg8 S8 O24]'
_cell_volume [511.0617]
_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
[
Mg Mg0 4 0.1205 0.7438 0.6538 1
Mg Mg1 4 0.3313 0.0787 0.6181 1
S S2 4 0.0883 0.0214 0.2428 1
S S3 4 0.4754 0.1739 0.0155 1
O O4 4 0.0266 0.0979 0.7604 1
O O5 4 0.0977 0.5817 0.1572 1
O O6 4 0.2559 0.2386 0.5014 1
O O7 4 0.2790 0.7422 0.4186 1
O O8 4 0.3382 0.0177 0.3718 1
O O9 4 0.4749 0.6561 0.6663 1
] | 4.922 | 0.057 | 0.6692 | 0.0602 |
MP | CaLa2BeO5 | data_[Ca4La8Be4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.6573]
_cell_length_b [6.6267]
_cell_length_c [7.2941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CaLa2BeO5]
_chemical_formula_sum '[Ca4 La8 Be4 O20]'
_cell_volume [466.7911]
_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 0.1745 0.9233 0.9782 1
La La1 4 0.0237 0.4032 0.7458 1
La La2 4 0.1724 0.9263 0.5275 1
Be Be3 4 0.1046 0.1941 0.2490 1
O O4 4 0.0143 0.9832 0.2499 1
O O5 4 0.0716 0.3110 0.0585 1
O O6 4 0.0732 0.3080 0.4417 1
O O7 4 0.2245 0.6413 0.7504 1
O O8 4 0.2271 0.6620 0.2490 1
] | 3.936 | 0.033 | 0.6138 | 0.0392 |
MP | Ho10Ti6O27 | data_[Ho20Ti12O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.8989]
_cell_length_b [7.2526]
_cell_length_c [12.4994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ho10Ti6O27]
_chemical_formula_sum '[Ho20 Ti12 O54]'
_cell_volume [1094.5677]
_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
[
Ho Ho0 4 0.4746 0.2465 0.7316 1
Ho Ho1 4 0.4958 0.2452 0.2525 1
Ho Ho2 2 0.0180 0.0000 0.9905 1
Ho Ho3 2 0.2422 0.5000 0.2740 1
Ho Ho4 2 0.2503 0.5000 0.7682 1
Ho Ho5 2 0.2550 0.0000 0.2353 1
Ho Ho6 2 0.4810 0.0000 0.9960 1
Ho Ho7 2 0.4843 0.0000 0.5034 1
Ti Ti8 4 0.2368 0.2441 0.4936 1
Ti Ti9 4 0.2424 0.2625 0.0051 1
Ti Ti10 2 0.2521 0.0000 0.7562 1
Ti Ti11 2 0.4987 0.5000 0.5060 1
O O12 4 0.0870 0.2850 0.9430 1
O O13 4 0.0886 0.2326 0.4775 1
O O14 4 0.1817 0.2090 0.3163 1
O O15 4 0.2614 0.1820 0.8632 1
O O16 4 0.2804 0.2532 0.6605 1
O O17 4 0.2904 0.2873 0.1656 1
O O18 4 0.4183 0.2981 0.5381 1
O O19 4 0.4432 0.2782 0.0641 1
O O20 2 0.0640 0.5000 0.1857 1
O O21 2 0.0685 0.5000 0.6896 1
O O22 2 0.0933 0.0000 0.6748 1
O O23 2 0.2096 0.0000 0.0430 1
O O24 2 0.2328 0.5000 0.4554 1
O O25 2 0.2616 0.5000 0.9518 1
O O26 2 0.3036 0.0000 0.4970 1
O O27 2 0.4139 0.0000 0.7959 1
O O28 2 0.4307 0.0000 0.3155 1
O O29 2 0.4351 0.5000 0.8108 1
O O30 2 0.4414 0.5000 0.3410 1
] | 2.595 | 0.092 | 0.5142 | 0.0871 |
MP | CeZrO4 | data_[Ce2Zr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [5.3877]
_cell_length_b [5.3877]
_cell_length_c [5.3033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [CeZrO4]
_chemical_formula_sum '[Ce2 Zr2 O8]'
_cell_volume [153.9370]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
Zr Zr1 2 0.0000 0.5000 0.5000 1
O O2 8 0.2137 0.2863 0.2552 1
] | 1.974 | 0.043 | 0.4523 | 0.0483 |
MP | Na14Mn2O9 | data_[Na14Mn2O9]
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 [P-3]
_cell_length_a [6.7388]
_cell_length_b [6.7388]
_cell_length_c [9.4383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Na14Mn2O9]
_chemical_formula_sum '[Na14 Mn2 O9]'
_cell_volume [371.1779]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0411 0.6798 0.9086 1
Na Na1 6 0.0675 0.3770 0.5915 1
Na Na2 2 0.0000 0.0000 0.2518 1
Mn Mn3 2 0.3333 0.6667 0.2623 1
O O4 6 0.0522 0.3572 0.3373 1
O O5 2 0.3333 0.6667 0.0387 1
O O6 1 0.0000 0.0000 0.0000 1
] | 0.546 | 0.0 | 0.2172 | 0.0 |
MP | UF3 | data_[U1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1835]
_cell_length_b [4.1835]
_cell_length_c [4.6386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [UF3]
_chemical_formula_sum '[U1 F3]'
_cell_volume [70.3061]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 1 0.0000 0.0000 0.5000 1
F F1 2 0.3333 0.6667 0.6095 1
F F2 1 0.0000 0.0000 0.0000 1
] | 0.085 | 0.105 | 0.0569 | 0.0964 |
MP | CsPr(SO6)2 | data_[Cs4Pr4S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pr 1.1300 1.8500 1.0600
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 [6.4960]
_cell_length_b [19.7878]
_cell_length_c [9.0624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsPr(SO6)2]
_chemical_formula_sum '[Cs4 Pr4 S8 O48]'
_cell_volume [1164.8197]
_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 0.3550 0.2087 0.8612 1
Pr Pr1 4 0.1381 0.6308 0.2837 1
S S2 4 0.1271 0.7199 0.9028 1
S S3 4 0.2984 0.0663 0.2167 1
O O4 4 0.0506 0.2310 0.1166 1
O O5 4 0.1093 0.6627 0.8030 1
O O6 4 0.1138 0.5611 0.0458 1
O O7 4 0.1398 0.6988 0.0607 1
O O8 4 0.1586 0.0808 0.0872 1
O O9 4 0.1931 0.1004 0.3475 1
O O10 4 0.2044 0.0283 0.7808 1
O O11 4 0.2645 0.0656 0.6809 1
O O12 4 0.3006 0.6162 0.5362 1
O O13 4 0.3164 0.7374 0.3705 1
O O14 4 0.3348 0.5050 0.7387 1
O O15 4 0.4961 0.1058 0.1991 1
] | 0.434 | 0.618 | 0.1866 | 0.3392 |
MP | Eu4Cl6O | data_[Eu8Cl12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.4911]
_cell_length_b [9.4911]
_cell_length_c [7.1939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Eu4Cl6O]
_chemical_formula_sum '[Eu8 Cl12 O2]'
_cell_volume [561.2124]
_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
[
Eu Eu0 6 0.1970 0.3941 0.0009 1
Eu Eu1 2 0.3333 0.6667 0.4335 1
Cl Cl2 6 0.0683 0.5342 0.7149 1
Cl Cl3 6 0.1421 0.2843 0.3913 1
O O4 2 0.3333 0.6667 0.1066 1
] | 0.989 | 0.0 | 0.3129 | 0.0 |
MP | RbLiWO5 | data_[Rb8Li8W8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.7547]
_cell_length_b [13.0522]
_cell_length_c [11.1761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [RbLiWO5]
_chemical_formula_sum '[Rb8 Li8 W8 O40]'
_cell_volume [1131.1992]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1880 0.1259 0.7967 1
Li Li1 8 0.0088 0.1744 0.0855 1
W W2 8 0.0611 0.6239 0.1183 1
O O3 8 0.0392 0.0046 0.3435 1
O O4 8 0.0652 0.1985 0.4921 1
O O5 8 0.0743 0.7019 0.2534 1
O O6 8 0.1678 0.6207 0.5423 1
O O7 8 0.2221 0.0982 0.0653 1
] | 0.611 | 0.264 | 0.2334 | 0.1907 |
MP | Ba2NdSbO6 | data_[Ba8Nd4Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6794]
_cell_length_b [8.6794]
_cell_length_c [8.6794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2NdSbO6]
_chemical_formula_sum '[Ba8 Nd4 Sb4 O24]'
_cell_volume [653.8414]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Nd Nd1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2324 1
] | 3.665 | 0.004 | 0.5964 | 0.0073 |
MP | BaCeC2O6F | data_[Ba6Ce6C12O36F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ce 1.1200 1.8500 1.0800
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 [R-3m]
_cell_length_a [5.1310]
_cell_length_b [5.1310]
_cell_length_c [38.6609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaCeC2O6F]
_chemical_formula_sum '[Ba6 Ce6 C12 O36 F6]'
_cell_volume [881.4603]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 -0.0000 -0.0000 0.5000 1
Ba Ba1 3 0.0000 0.0000 0.0000 1
Ce Ce2 6 0.0000 0.0000 0.2449 1
C C3 6 0.0000 0.0000 0.1075 1
C C4 6 0.0000 0.0000 0.3737 1
O O5 18 0.0414 0.5207 0.0396 1
O O6 18 0.0420 0.5210 0.7733 1
F F7 6 0.0000 0.0000 0.1846 1
] | 0.198 | 0.002 | 0.1074 | 0.0042 |
MP | PH8C2SNO2 | data_[P4H32C8S4N4O8]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5137]
_cell_length_b [9.5716]
_cell_length_c [14.2045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH8C2SNO2]
_chemical_formula_sum '[P4 H32 C8 S4 N4 O8]'
_cell_volume [730.5501]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0976 0.6403 0.1330 1
H H1 4 0.0945 0.1961 0.2006 1
H H2 4 0.1156 0.6600 0.7991 1
H H3 4 0.1994 0.6995 0.3837 1
H H4 4 0.2539 0.5081 0.0270 1
H H5 4 0.3898 0.0106 0.0895 1
H H6 4 0.4573 0.5981 0.6941 1
H H7 4 0.4928 0.5730 0.1144 1
H H8 4 0.4975 0.1631 0.9195 1
C C9 4 0.1016 0.7271 0.3103 1
C C10 4 0.3864 0.5970 0.6156 1
S S11 4 0.0631 0.6530 0.5826 1
N N12 4 0.3070 0.5479 0.0958 1
O O13 4 0.1586 0.0789 0.3949 1
O O14 4 0.2225 0.6491 0.2460 1
] | 4.581 | 0.119 | 0.6513 | 0.106 |
MP | Ho3Sb4Au3 | data_[Ho12Sb16Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.9058]
_cell_length_b [9.9058]
_cell_length_c [9.9058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Ho3Sb4Au3]
_chemical_formula_sum '[Ho12 Sb16 Au12]'
_cell_volume [972.0048]
_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
[
Ho Ho0 12 0.0000 0.2500 0.8750 1
Sb Sb1 16 0.0906 0.4094 0.5906 1
Au Au2 12 0.0000 0.2500 0.3750 1
] | 0.558 | 0.0 | 0.2203 | 0.0 |
MP | Er2SiSO4 | data_[Er16Si8S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [10.7314]
_cell_length_b [12.3888]
_cell_length_c [6.8553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Er2SiSO4]
_chemical_formula_sum '[Er16 Si8 S8 O32]'
_cell_volume [911.4101]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.0000 0.1714 0.5231 1
Er Er1 8 0.2500 0.0605 0.2500 1
Si Si2 8 0.2500 0.1861 0.7500 1
S S3 8 0.0000 0.0091 0.2471 1
O O4 16 0.1266 0.2362 0.2644 1
O O5 16 0.2247 0.1059 0.5640 1
] | 2.811 | 0.022 | 0.5329 | 0.0285 |
MP | Sm31(CuSe16)3 | data_[Sm31Cu3Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6497]
_cell_length_b [7.6539]
_cell_length_c [37.3461]
_cell_angle_alpha [90.0980]
_cell_angle_beta [90.1094]
_cell_angle_gamma [108.7301]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sm31(CuSe16)3]
_chemical_formula_sum '[Sm31 Cu3 Se48]'
_cell_volume [2070.7940]
_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
[
Sm Sm0 1 0.0077 0.2634 0.2054 1
Sm Sm1 1 0.2997 0.1730 0.0198 1
Sm Sm2 1 0.3077 0.6869 0.4771 1
Sm Sm3 1 0.3084 0.1770 0.6894 1
Sm Sm4 1 0.3146 0.1901 0.3541 1
Sm Sm5 1 0.3231 0.6906 0.8121 1
Sm Sm6 1 0.4260 0.0534 0.5636 1
Sm Sm7 1 0.4282 0.0563 0.8946 1
Sm Sm8 1 0.4317 0.5542 0.2699 1
Sm Sm9 1 0.4386 0.0557 0.2267 1
Sm Sm10 1 0.4401 0.5741 0.6055 1
Sm Sm11 1 0.4421 0.5756 0.9387 1
Sm Sm12 1 0.4973 0.7486 0.0421 1
Sm Sm13 1 0.4978 0.7480 0.3764 1
Sm Sm14 1 0.4990 0.2486 0.1256 1
Sm Sm15 1 0.4997 0.7498 0.7086 1
Sm Sm16 1 0.5151 0.2590 0.4563 1
Sm Sm17 1 0.8085 0.6773 0.8558 1
Sm Sm18 1 0.8095 0.6907 0.1850 1
Sm Sm19 1 0.8108 0.6842 0.5220 1
Sm Sm20 1 0.8156 0.1981 0.3150 1
Sm Sm21 1 0.8208 0.1947 0.9785 1
Sm Sm22 1 0.8234 0.1915 0.6462 1
Sm Sm23 1 0.9289 0.5575 0.7281 1
Sm Sm24 1 0.9404 0.0746 0.7719 1
Sm Sm25 1 0.9405 0.0584 0.4352 1
Sm Sm26 1 0.9414 0.0642 0.1038 1
Sm Sm27 1 0.9499 0.5682 0.0634 1
Sm Sm28 1 0.9933 0.2478 0.5436 1
Sm Sm29 1 0.9963 0.7403 0.2939 1
Sm Sm30 1 0.9996 0.2503 0.8748 1
Cu Cu31 1 0.0027 0.7491 0.6276 1
Cu Cu32 1 0.4997 0.2505 0.7950 1
Cu Cu33 1 0.9990 0.7469 0.9612 1
Se Se34 1 0.1283 0.9855 0.8348 1
Se Se35 1 0.1382 0.5270 0.9973 1
Se Se36 1 0.1398 0.5230 0.6652 1
Se Se37 1 0.1416 0.9976 0.5005 1
Se Se38 1 0.1457 0.0053 0.1670 1
Se Se39 1 0.1569 0.4989 0.3333 1
Se Se40 1 0.1607 0.6745 0.5633 1
Se Se41 1 0.1674 0.6783 0.2278 1
Se Se42 1 0.1689 0.6721 0.8952 1
Se Se43 1 0.1751 0.1694 0.2734 1
Se Se44 1 0.1874 0.1979 0.9399 1
Se Se45 1 0.1880 0.1971 0.6082 1
Se Se46 1 0.2365 0.8804 0.7486 1
Se Se47 1 0.2486 0.3901 0.0808 1
Se Se48 1 0.2514 0.9064 0.0825 1
Se Se49 1 0.2523 0.9078 0.4168 1
Se Se50 1 0.2560 0.3948 0.4175 1
Se Se51 1 0.2682 0.3911 0.7511 1
Se Se52 1 0.4221 0.4289 0.5241 1
Se Se53 1 0.4252 0.4137 0.8521 1
Se Se54 1 0.4275 0.4225 0.1920 1
Se Se55 1 0.4297 0.9266 0.3091 1
Se Se56 1 0.4464 0.9371 0.6428 1
Se Se57 1 0.4466 0.9355 0.9755 1
Se Se58 1 0.6258 0.4860 0.0017 1
Se Se59 1 0.6283 0.4858 0.6684 1
Se Se60 1 0.6392 0.0218 0.8316 1
Se Se61 1 0.6397 0.9978 0.5011 1
Se Se62 1 0.6412 0.5003 0.3322 1
Se Se63 1 0.6577 0.0019 0.1663 1
Se Se64 1 0.6683 0.1722 0.7288 1
Se Se65 1 0.6741 0.6781 0.4427 1
Se Se66 1 0.6764 0.1728 0.3909 1
Se Se67 1 0.6812 0.1764 0.0588 1
Se Se68 1 0.6861 0.6804 0.1060 1
Se Se69 1 0.6887 0.6974 0.7737 1
Se Se70 1 0.7337 0.3793 0.5827 1
Se Se71 1 0.7361 0.3803 0.9150 1
Se Se72 1 0.7481 0.8889 0.2504 1
Se Se73 1 0.7500 0.3907 0.2500 1
Se Se74 1 0.7690 0.8913 0.5851 1
Se Se75 1 0.7694 0.8916 0.9176 1
Se Se76 1 0.9201 0.9124 0.0188 1
Se Se77 1 0.9224 0.4269 0.1404 1
Se Se78 1 0.9254 0.9135 0.6858 1
Se Se79 1 0.9280 0.4203 0.4780 1
Se Se80 1 0.9302 0.9362 0.3572 1
Se Se81 1 0.9457 0.4376 0.8091 1
] | 0.706 | 0.046 | 0.2556 | 0.0509 |
MP | Li2Cr3FeO8 | data_[Li8Cr12Fe4O32]
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 [P1]
_cell_length_a [8.3805]
_cell_length_b [8.3996]
_cell_length_c [8.4171]
_cell_angle_alpha [90.2625]
_cell_angle_beta [90.0895]
_cell_angle_gamma [90.2322]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Cr3FeO8]
_chemical_formula_sum '[Li8 Cr12 Fe4 O32]'
_cell_volume [592.4905]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0013 0.0036 0.9998 1
Li Li1 1 0.2509 0.7529 0.7503 1
Li Li2 1 0.2510 0.2482 0.2493 1
Li Li3 1 0.4986 0.9967 0.4978 1
Li Li4 1 0.4993 0.4976 0.0011 1
Li Li5 1 0.7479 0.7508 0.2537 1
Li Li6 1 0.7525 0.2513 0.7526 1
Li Li7 1 0.9975 0.4991 0.4994 1
Cr Cr8 1 0.1237 0.1256 0.6246 1
Cr Cr9 1 0.1254 0.3742 0.8764 1
Cr Cr10 1 0.1268 0.8794 0.3696 1
Cr Cr11 1 0.3724 0.1251 0.8784 1
Cr Cr12 1 0.3727 0.8775 0.1255 1
Cr Cr13 1 0.3762 0.6243 0.3730 1
Cr Cr14 1 0.6231 0.3721 0.3760 1
Cr Cr15 1 0.6251 0.1250 0.1275 1
Cr Cr16 1 0.6254 0.6214 0.6239 1
Cr Cr17 1 0.8740 0.6278 0.8746 1
Cr Cr18 1 0.8754 0.8771 0.6251 1
Cr Cr19 1 0.8781 0.3708 0.1235 1
Fe Fe20 1 0.1251 0.6255 0.1243 1
Fe Fe21 1 0.3726 0.3766 0.6217 1
Fe Fe22 1 0.6250 0.8747 0.8771 1
Fe Fe23 1 0.8769 0.1250 0.3734 1
O O24 1 0.1090 0.6132 0.8885 1
O O25 1 0.1145 0.1170 0.3896 1
O O26 1 0.1157 0.8963 0.6085 1
O O27 1 0.1177 0.3813 0.1034 1
O O28 1 0.1270 0.3592 0.6440 1
O O29 1 0.1321 0.6427 0.3564 1
O O30 1 0.1336 0.1395 0.8606 1
O O31 1 0.1432 0.8709 0.1316 1
O O32 1 0.3527 0.1355 0.6370 1
O O33 1 0.3528 0.3649 0.8637 1
O O34 1 0.3565 0.6392 0.1321 1
O O35 1 0.3658 0.8632 0.3525 1
O O36 1 0.3852 0.8861 0.8969 1
O O37 1 0.3854 0.3854 0.3888 1
O O38 1 0.3887 0.1121 0.1156 1
O O39 1 0.3946 0.6180 0.6135 1
O O40 1 0.6067 0.8912 0.1199 1
O O41 1 0.6147 0.1143 0.8979 1
O O42 1 0.6153 0.6098 0.3893 1
O O43 1 0.6172 0.3942 0.6157 1
O O44 1 0.6340 0.8553 0.6393 1
O O45 1 0.6362 0.1291 0.3565 1
O O46 1 0.6390 0.3531 0.1352 1
O O47 1 0.6470 0.6294 0.8652 1
O O48 1 0.8578 0.6366 0.6381 1
O O49 1 0.8604 0.1335 0.1336 1
O O50 1 0.8649 0.3529 0.3623 1
O O51 1 0.8695 0.8538 0.8641 1
O O52 1 0.8867 0.8968 0.3863 1
O O53 1 0.8924 0.6107 0.1143 1
O O54 1 0.8932 0.1177 0.6166 1
O O55 1 0.8933 0.3947 0.8847 1
] | 0.102 | 0.047 | 0.0654 | 0.0518 |
MP | Dy5(CoSn3)6 | data_[Dy40Co48Sn144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [13.7438]
_cell_length_b [13.7438]
_cell_length_c [27.2742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Dy5(CoSn3)6]
_chemical_formula_sum '[Dy40 Co48 Sn144]'
_cell_volume [5151.8656]
_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
[
Dy Dy0 32 0.1303 0.6364 0.3183 1
Dy Dy1 8 0.0000 0.0000 0.2500 1
Co Co2 32 0.0007 0.2540 0.2500 1
Co Co3 16 0.0000 0.0000 0.1234 1
Sn Sn4 32 0.0004 0.1737 0.6643 1
Sn Sn5 32 0.0086 0.6715 0.9144 1
Sn Sn6 32 0.0894 0.0912 0.0446 1
Sn Sn7 16 0.1726 0.3274 0.0000 1
Sn Sn8 16 0.1738 0.1738 0.2500 1
Sn Sn9 16 0.2099 0.7500 0.8750 1
] | 0.01 | 0.024 | 0.0106 | 0.0305 |
MP | CaMo5O8 | data_[Ca4Mo20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [8.4579]
_cell_length_b [9.4906]
_cell_length_c [10.7428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaMo5O8]
_chemical_formula_sum '[Ca4 Mo20 O32]'
_cell_volume [816.2168]
_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 0.1767 0.0176 0.4632 1
Mo Mo1 4 0.0917 0.1344 0.8028 1
Mo Mo2 4 0.1070 0.6469 0.4864 1
Mo Mo3 4 0.2926 0.6377 0.2801 1
Mo Mo4 4 0.2951 0.1248 0.1212 1
Mo Mo5 4 0.4905 0.1524 0.9072 1
O O6 4 0.0818 0.0027 0.1346 1
O O7 4 0.1021 0.2462 0.9827 1
O O8 4 0.1036 0.5071 0.1526 1
O O9 4 0.1249 0.7210 0.8326 1
O O10 4 0.2953 0.2310 0.2936 1
O O11 4 0.3131 0.7306 0.1087 1
O O12 4 0.4909 0.2346 0.0761 1
O O13 4 0.4930 0.0056 0.7798 1
] | 1.092 | 0.278 | 0.3311 | 0.1978 |
MP | Na7TiNb2Si4P2O29F | data_[Na7Ti1Nb2Si4P2O29F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5454]
_cell_length_b [7.2800]
_cell_length_c [14.7248]
_cell_angle_alpha [92.1321]
_cell_angle_beta [95.5213]
_cell_angle_gamma [90.4457]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na7TiNb2Si4P2O29F]
_chemical_formula_sum '[Na7 Ti1 Nb2 Si4 P2 O29 F1]'
_cell_volume [591.2383]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0421 0.8649 0.8375 1
Na Na1 1 0.1691 0.8710 0.1968 1
Na Na2 1 0.3762 0.1243 0.4421 1
Na Na3 1 0.3819 0.6524 0.4399 1
Na Na4 1 0.5765 0.8875 0.6753 1
Na Na5 1 0.6907 0.3799 0.0780 1
Na Na6 1 0.8736 0.3853 0.4416 1
Ti Ti7 1 0.9014 0.8868 0.4323 1
Nb Nb8 1 0.1780 0.3757 0.2292 1
Nb Nb9 1 0.5698 0.3951 0.6524 1
Si Si10 1 0.0580 0.1061 0.6340 1
Si Si11 1 0.0666 0.6838 0.6263 1
Si Si12 1 0.6775 0.0888 0.2537 1
Si Si13 1 0.6915 0.6634 0.2470 1
P P14 1 0.1845 0.1500 0.0031 1
P P15 1 0.5664 0.6245 0.8773 1
O O16 1 0.0326 0.0921 0.5229 1
O O17 1 0.0332 0.6908 0.5158 1
O O18 1 0.0516 0.3840 0.8146 1
O O19 1 0.0518 0.1544 0.9041 1
O O20 1 0.0754 0.8950 0.6755 1
O O21 1 0.1103 0.9667 0.0443 1
O O22 1 0.1171 0.6187 0.0113 1
O O23 1 0.1227 0.3185 0.0638 1
O O24 1 0.1335 0.8869 0.3626 1
O O25 1 0.2002 0.3937 0.3510 1
O O26 1 0.2847 0.6282 0.8856 1
O O27 1 0.3123 0.2083 0.6743 1
O O28 1 0.3283 0.5976 0.6615 1
O O29 1 0.4141 0.1719 0.2172 1
O O30 1 0.4423 0.5560 0.2034 1
O O31 1 0.4661 0.1494 0.9979 1
O O32 1 0.5468 0.3785 0.5302 1
O O33 1 0.6245 0.4478 0.8185 1
O O34 1 0.6332 0.1558 0.8697 1
O O35 1 0.6370 0.7960 0.8299 1
O O36 1 0.6713 0.8756 0.2086 1
O O37 1 0.6988 0.6094 0.9758 1
O O38 1 0.7105 0.8971 0.0435 1
O O39 1 0.7119 0.0866 0.3644 1
O O40 1 0.7141 0.6751 0.3579 1
O O41 1 0.8198 0.1938 0.6768 1
O O42 1 0.8401 0.5824 0.6667 1
O O43 1 0.8951 0.1974 0.2106 1
O O44 1 0.9264 0.5754 0.2016 1
F F45 1 0.5967 0.8874 0.5171 1
] | 0.28 | 0.244 | 0.1379 | 0.1802 |
MP | Al2CoO4 | data_[Al24Co12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.0237]
_cell_length_b [5.7693]
_cell_length_c [14.1590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al2CoO4]
_chemical_formula_sum '[Al24 Co12 O48]'
_cell_volume [818.7810]
_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 0.0836 0.2504 0.4578 1
Al Al1 4 0.2498 0.2460 0.1251 1
Al Al2 4 0.4190 0.2515 0.7920 1
Al Al3 2 0.0003 0.0000 0.6243 1
Al Al4 2 0.1660 0.0000 0.7922 1
Al Al5 2 0.1667 0.5000 0.2911 1
Al Al6 2 0.1683 0.5000 0.9147 1
Al Al7 2 0.3334 0.5000 0.4578 1
Al Al8 2 0.4975 0.0000 0.1250 1
Co Co9 2 0.0002 0.0000 0.2472 1
Co Co10 2 0.1669 0.5000 0.6666 1
Co Co11 2 0.3333 0.0000 0.9605 1
Co Co12 2 0.3335 0.0000 0.5849 1
Co Co13 2 0.3336 0.0000 0.3340 1
Co Co14 2 0.4989 0.5000 0.0023 1
O O15 4 0.0738 0.2199 0.7121 1
O O16 4 0.0937 0.2823 0.2025 1
O O17 4 0.2401 0.2787 0.3799 1
O O18 4 0.2536 0.2449 0.8679 1
O O19 4 0.4074 0.2267 0.0517 1
O O20 4 0.4266 0.2777 0.5368 1
O O21 2 0.0014 0.0000 0.8613 1
O O22 2 0.0020 0.5000 0.8641 1
O O23 2 0.0198 0.5000 0.3798 1
O O24 2 0.1479 0.0000 0.5370 1
O O25 2 0.1659 0.5000 0.0439 1
O O26 2 0.1674 0.5000 0.5274 1
O O27 2 0.1758 0.0000 0.0565 1
O O28 2 0.3120 0.5000 0.2019 1
O O29 2 0.3331 0.0000 0.7276 1
O O30 2 0.3344 0.0000 0.1961 1
O O31 2 0.3538 0.5000 0.7124 1
O O32 2 0.4996 0.5000 0.3886 1
] | 2.472 | 0.038 | 0.503 | 0.0438 |
MP | Na2ZrGeO5 | data_[Na16Zr8Ge8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3019]
_cell_length_b [5.6241]
_cell_length_c [14.0617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2ZrGeO5]
_chemical_formula_sum '[Na16 Zr8 Ge8 O40]'
_cell_volume [988.6415]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0759 0.7342 0.1472 1
Na Na1 4 0.1796 0.2289 0.8279 1
Na Na2 4 0.3205 0.7391 0.1501 1
Na Na3 4 0.4222 0.2303 0.0703 1
Zr Zr4 4 0.0634 0.7333 0.8687 1
Zr Zr5 4 0.4371 0.2376 0.8055 1
Ge Ge6 4 0.1592 0.2169 0.0658 1
Ge Ge7 4 0.3404 0.7190 0.9077 1
O O8 4 0.0023 0.0255 0.7717 1
O O9 4 0.0881 0.1917 0.6335 1
O O10 4 0.1218 0.0995 0.4516 1
O O11 4 0.1344 0.5903 0.5293 1
O O12 4 0.2024 0.7166 0.3531 1
O O13 4 0.2986 0.2498 0.6504 1
O O14 4 0.3587 0.0888 0.3897 1
O O15 4 0.3865 0.5974 0.3381 1
O O16 4 0.4106 0.7082 0.5477 1
O O17 4 0.4923 0.5346 0.7662 1
] | 3.454 | 0.007 | 0.582 | 0.0115 |
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