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 | GeBi2O5 | data_[Ge4Bi8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [15.8534]
_cell_length_b [5.6099]
_cell_length_c [5.4816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [GeBi2O5]
_chemical_formula_sum '[Ge4 Bi8 O20]'
_cell_volume [487.5091]
_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
[
Ge Ge0 4 0.0000 0.3148 0.3085 1
Bi Bi1 8 0.1691 0.2186 0.7539 1
O O2 8 0.0958 0.1685 0.3598 1
O O3 8 0.2494 0.4874 0.5299 1
O O4 4 0.0000 0.4140 0.9929 1
] | 2.322 | 0.006 | 0.4886 | 0.0101 |
MP | CeAsO3 | data_[Ce2As2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.4095]
_cell_length_b [5.3294]
_cell_length_c [6.1859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CeAsO3]
_chemical_formula_sum '[Ce2 As2 O6]'
_cell_volume [140.2000]
_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 0.3370 0.7500 0.7020 1
As As1 2 0.0794 0.7500 0.1414 1
O O2 4 0.1948 0.5009 0.3445 1
O O3 2 0.3363 0.2500 0.8845 1
] | 0.061 | 0.153 | 0.044 | 0.128 |
MP | VF5 | data_[V4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0664]
_cell_length_b [5.7677]
_cell_length_c [12.9442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [VF5]
_chemical_formula_sum '[V4 F20]'
_cell_volume [378.2504]
_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 0.1797 0.8899 0.0941 1
F F1 4 0.0318 0.1634 0.4903 1
F F2 4 0.0745 0.0977 0.0026 1
F F3 4 0.0940 0.4086 0.3245 1
F F4 4 0.1277 0.9152 0.6635 1
F F5 4 0.1861 0.3608 0.6517 1
] | 3.091 | 0.007 | 0.5553 | 0.0115 |
MP | Sr3SiO5 | data_[Sr12Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [7.1272]
_cell_length_b [7.1272]
_cell_length_c [10.8381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [Sr3SiO5]
_chemical_formula_sum '[Sr12 Si4 O20]'
_cell_volume [550.5405]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1973 0.1973 0.2500 1
Sr Sr1 4 0.0000 0.5000 0.0134 1
Si Si2 4 0.0000 0.0000 0.0000 1
O O3 16 0.0807 0.1663 0.5923 1
O O4 4 0.0000 0.5000 0.2873 1
] | 3.763 | 0.006 | 0.6028 | 0.0101 |
MP | Li3Nb2CrO6 | data_[Li6Nb4Cr2O12]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7233]
_cell_length_b [2.9167]
_cell_length_c [6.1670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Nb2CrO6]
_chemical_formula_sum '[Li6 Nb4 Cr2 O12]'
_cell_volume [236.8155]
_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 0.1531 0.0000 0.8368 1
Li Li1 2 0.0000 0.5000 0.5000 1
Nb Nb2 4 0.1767 0.0000 0.3555 1
Cr Cr3 2 0.0000 0.5000 0.0000 1
O O4 4 0.0102 0.0000 0.2348 1
O O5 4 0.1553 0.5000 0.0875 1
O O6 4 0.1564 0.5000 0.6011 1
] | 0.394 | 0.089 | 0.1748 | 0.0849 |
MP | Na2Sr2Al2PO4F9 | data_[Na8Sr8Al8P4O16F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
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/c]
_cell_length_a [5.3385]
_cell_length_b [10.6291]
_cell_length_c [18.6551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5676]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Sr2Al2PO4F9]
_chemical_formula_sum '[Na8 Sr8 Al8 P4 O16 F36]'
_cell_volume [1019.7158]
_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 0.1554 0.2429 0.6318 1
Na Na1 4 0.4986 0.2202 0.5188 1
Sr Sr2 4 0.3245 0.0388 0.3316 1
Sr Sr3 4 0.3572 0.0366 0.8570 1
Al Al4 4 0.2142 0.7470 0.2590 1
Al Al5 2 0.0000 0.0000 0.0000 1
Al Al6 2 0.0000 0.0000 0.5000 1
P P7 4 0.1270 0.7496 0.0905 1
O O8 4 0.0224 0.6130 0.5803 1
O O9 4 0.0231 0.1729 0.4779 1
O O10 4 0.0545 0.6984 0.1610 1
O O11 4 0.4237 0.7443 0.1009 1
F F12 4 0.0185 0.6244 0.2889 1
F F13 4 0.0399 0.1354 0.7397 1
F F14 4 0.2298 0.5898 0.4629 1
F F15 4 0.2472 0.0340 0.5884 1
F F16 4 0.2486 0.5339 0.9520 1
F F17 4 0.2710 0.0913 0.0613 1
F F18 4 0.3563 0.7136 0.8567 1
F F19 4 0.4069 0.6249 0.7363 1
F F20 4 0.4737 0.6309 0.2676 1
] | 6.002 | 0.0 | 0.7192 | 0.0 |
MP | NaSr4(BN2)3 | data_[Na2Sr8B6N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [7.5915]
_cell_length_b [7.5915]
_cell_length_c [7.5915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [NaSr4(BN2)3]
_chemical_formula_sum '[Na2 Sr8 B6 N12]'
_cell_volume [437.5030]
_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
Sr Sr1 8 0.2500 0.2500 0.2500 1
B B2 6 0.0000 0.0000 0.5000 1
N N3 12 0.0000 0.0000 0.3225 1
] | 1.967 | 0.0 | 0.4515 | 0.0 |
MP | Sm9In(SiS7)3 | data_[Sm54In6Si18S126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [17.5634]
_cell_length_b [17.5634]
_cell_length_c [17.1040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sm9In(SiS7)3]
_chemical_formula_sum '[Sm54 In6 Si18 S126]'
_cell_volume [4569.2400]
_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
[
Sm Sm0 9 0.0351 0.8456 0.5259 1
Sm Sm1 9 0.0353 0.8353 0.8639 1
Sm Sm2 9 0.0366 0.8370 0.1880 1
Sm Sm3 9 0.1691 0.4664 0.0302 1
Sm Sm4 9 0.1700 0.4669 0.3549 1
Sm Sm5 9 0.1787 0.4777 0.6925 1
In In6 3 0.0000 0.0000 0.2714 1
In In7 3 0.0000 0.0000 0.7714 1
Si Si8 9 0.0005 0.6671 0.3883 1
Si Si9 9 0.0010 0.3336 0.5550 1
S S10 9 0.0026 0.6670 0.2649 1
S S11 9 0.0028 0.3351 0.7649 1
S S12 9 0.0186 0.4547 0.2707 1
S S13 9 0.0234 0.4556 0.6042 1
S S14 9 0.0243 0.4559 0.9368 1
S S15 9 0.0246 0.8860 0.3497 1
S S16 9 0.0260 0.8835 0.0210 1
S S17 9 0.0263 0.8864 0.6904 1
S S18 9 0.1212 0.7685 0.4377 1
S S19 9 0.1218 0.7671 0.7707 1
S S20 9 0.1232 0.7647 0.1034 1
S S21 9 0.1386 0.0245 0.8498 1
S S22 9 0.1398 0.0268 0.1902 1
S S23 9 0.1425 0.0259 0.5210 1
] | 1.922 | 0.0 | 0.4464 | 0.0 |
MP | BaMn2Si2O7 | data_[Ba8Mn16Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4393]
_cell_length_b [13.1108]
_cell_length_c [14.2288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5854]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaMn2Si2O7]
_chemical_formula_sum '[Ba8 Mn16 Si16 O56]'
_cell_volume [1387.7390]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2039 0.4851 0.1222 1
Mn Mn1 8 0.0338 0.2665 0.5088 1
Mn Mn2 4 0.0000 0.2671 0.7500 1
Mn Mn3 4 0.0000 0.2698 0.2500 1
Si Si4 8 0.1762 0.1011 0.6191 1
Si Si5 8 0.2166 0.8767 0.6347 1
O O6 8 0.0052 0.1722 0.8668 1
O O7 8 0.0870 0.2224 0.1155 1
O O8 8 0.0912 0.9823 0.6206 1
O O9 8 0.1172 0.3892 0.9385 1
O O10 8 0.1719 0.3875 0.2990 1
O O11 8 0.2198 0.3658 0.7543 1
O O12 8 0.2482 0.8672 0.0145 1
] | 2.646 | 0.0 | 0.5187 | 0.0 |
MP | Zn3(BO3)2 | data_[Zn24B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [24.5467]
_cell_length_b [5.0842]
_cell_length_c [8.4853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4728]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Zn3(BO3)2]
_chemical_formula_sum '[Zn24 B16 O48]'
_cell_volume [1029.8201]
_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
[
Zn Zn0 4 0.0501 0.1777 0.4242 1
Zn Zn1 4 0.1278 0.3171 0.1294 1
Zn Zn2 4 0.2103 0.3091 0.4620 1
Zn Zn3 4 0.2915 0.1917 0.0377 1
Zn Zn4 4 0.3739 0.1832 0.3697 1
Zn Zn5 4 0.4524 0.3276 0.0747 1
B B6 4 0.0665 0.3205 0.7868 1
B B7 4 0.1882 0.1849 0.7698 1
B B8 4 0.3134 0.3139 0.7297 1
B B9 4 0.4359 0.1720 0.7118 1
O O10 4 0.0374 0.1956 0.6489 1
O O11 4 0.0816 0.1785 0.9296 1
O O12 4 0.0819 0.4164 0.2890 1
O O13 4 0.1644 0.3251 0.6294 1
O O14 4 0.1843 0.0869 0.2704 1
O O15 4 0.2167 0.3135 0.9093 1
O O16 4 0.2850 0.1857 0.5901 1
O O17 4 0.3173 0.4143 0.2294 1
O O18 4 0.3371 0.1736 0.8699 1
O O19 4 0.4196 0.0899 0.2082 1
O O20 4 0.4216 0.3153 0.5691 1
O O21 4 0.4651 0.2939 0.8507 1
] | 2.718 | 0.019 | 0.525 | 0.0254 |
MP | DyBO3 | data_[Dy4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1890]
_cell_length_b [6.3931]
_cell_length_c [6.4104]
_cell_angle_alpha [92.5689]
_cell_angle_beta [107.1401]
_cell_angle_gamma [107.1326]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [DyBO3]
_chemical_formula_sum '[Dy4 B4 O12]'
_cell_volume [229.2004]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0565 0.1815 0.2764 1
Dy Dy1 2 0.4547 0.7317 0.1673 1
B B2 2 0.0219 0.7216 0.2362 1
B B3 2 0.4815 0.7621 0.7181 1
O O4 2 0.0750 0.5303 0.2498 1
O O5 2 0.1142 0.2050 0.6582 1
O O6 2 0.1312 0.8711 0.1138 1
O O7 2 0.3461 0.8746 0.7822 1
O O8 2 0.4108 0.3555 0.1273 1
O O9 2 0.4537 0.2232 0.4683 1
] | 5.359 | 0.0 | 0.6905 | 0.0 |
MP | Li2CrFeO4 | data_[Li8Cr4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.5964]
_cell_length_b [2.9730]
_cell_length_c [5.1594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4372]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2CrFeO4]
_chemical_formula_sum '[Li8 Cr4 Fe4 O16]'
_cell_volume [299.2341]
_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 0.2489 0.5000 0.2444 1
Li Li1 2 0.0000 0.0000 0.0000 1
Li Li2 2 0.0000 0.5000 0.5000 1
Cr Cr3 4 0.1258 0.0000 0.3740 1
Fe Fe4 4 0.1257 0.5000 0.8739 1
O O5 4 0.0679 0.5000 0.1874 1
O O6 4 0.0685 0.0000 0.6848 1
O O7 4 0.1802 0.5000 0.5583 1
O O8 4 0.1814 0.0000 0.0620 1
] | 1.788 | 0.011 | 0.4307 | 0.0164 |
MP | KSm(WO4)2 | data_[K4Sm4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9058]
_cell_length_b [10.7382]
_cell_length_c [7.5621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.0938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KSm(WO4)2]
_chemical_formula_sum '[K4 Sm4 W8 O32]'
_cell_volume [677.4673]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2011 0.7500 1
Sm Sm1 4 0.0000 0.2245 0.2500 1
W W2 8 0.1939 0.4965 0.2256 1
O O3 8 0.0219 0.3922 0.4705 1
O O4 8 0.1293 0.0807 0.1878 1
O O5 8 0.1892 0.4298 0.9439 1
O O6 8 0.2252 0.1566 0.6282 1
] | 3.537 | 0.0 | 0.5877 | 0.0 |
MP | Hg3AsO4 | data_[Hg12As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3311]
_cell_length_b [5.2948]
_cell_length_c [14.7022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg3AsO4]
_chemical_formula_sum '[Hg12 As4 O16]'
_cell_volume [608.5430]
_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
[
Hg Hg0 4 0.0370 0.1329 0.0850 1
Hg Hg1 4 0.2706 0.1361 0.4563 1
Hg Hg2 4 0.4538 0.6540 0.1258 1
As As3 4 0.2289 0.6148 0.2728 1
O O4 4 0.0468 0.5133 0.1530 1
O O5 4 0.2235 0.5219 0.3838 1
O O6 4 0.2366 0.5600 0.7711 1
O O7 4 0.4070 0.0055 0.7773 1
] | 0.502 | 0.0 | 0.2056 | 0.0 |
MP | LiFeSiO4 | data_[Li2Fe2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [4.5395]
_cell_length_b [4.5395]
_cell_length_c [8.5999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li2 Fe2 Si2 O8]'
_cell_volume [177.2181]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
Fe Fe1 2 0.0000 0.5000 0.7500 1
Si Si2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1832 0.7618 0.8917 1
] | 2.628 | 0.079 | 0.5171 | 0.0775 |
MP | SiAs2 | data_[Si8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.3510]
_cell_length_b [15.2222]
_cell_length_c [3.6935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [SiAs2]
_chemical_formula_sum '[Si8 As16]'
_cell_volume [581.9652]
_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
[
Si Si0 4 0.0830 0.8526 0.5000 1
Si Si1 4 0.2002 0.2349 0.0000 1
As As2 4 0.0553 0.1102 0.0000 1
As As3 4 0.1088 0.3841 0.0000 1
As As4 4 0.1571 0.7043 0.5000 1
As As5 4 0.2378 0.4538 0.5000 1
] | 0.889 | 0.0 | 0.2939 | 0.0 |
MP | Sb2(SO4)3 | data_[Sb8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.0325]
_cell_length_b [9.1231]
_cell_length_c [9.2953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sb2(SO4)3]
_chemical_formula_sum '[Sb8 S12 O48]'
_cell_volume [1071.4337]
_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 8 0.1137 0.2576 0.0270 1
S S1 8 0.1493 0.3947 0.6734 1
S S2 4 0.0000 0.0606 0.2500 1
O O3 8 0.0314 0.3760 0.6219 1
O O4 8 0.0546 0.1607 0.1801 1
O O5 8 0.0804 0.0289 0.8760 1
O O6 8 0.1699 0.4408 0.1888 1
O O7 8 0.1866 0.3246 0.5696 1
O O8 8 0.2034 0.3374 0.8440 1
] | 3.178 | 0.049 | 0.562 | 0.0535 |
MP | SrLiP | data_[Sr2Li2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.3848]
_cell_length_b [4.3848]
_cell_length_c [8.0627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SrLiP]
_chemical_formula_sum '[Sr2 Li2 P2]'
_cell_volume [134.2482]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.3333 0.6667 0.2500 1
P P2 2 0.3333 0.6667 0.7500 1
] | 1.343 | 0.0 | 0.3712 | 0.0 |
MP | AgBi3S5 | data_[Ag4Bi12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6594]
_cell_length_b [4.0607]
_cell_length_c [16.6966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AgBi3S5]
_chemical_formula_sum '[Ag4 Bi12 S20]'
_cell_volume [921.8322]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.0000 0.5000 0.5000 1
Bi Bi2 4 0.0255 0.5000 0.7830 1
Bi Bi3 4 0.2198 0.0000 0.3939 1
Bi Bi4 4 0.2365 0.5000 0.1088 1
S S5 4 0.0759 0.5000 0.3642 1
S S6 4 0.0892 0.0000 0.1406 1
S S7 4 0.1464 0.5000 0.9425 1
S S8 4 0.1512 0.0000 0.5346 1
S S9 4 0.1538 0.0000 0.7442 1
] | 0.526 | 0.0 | 0.212 | 0.0 |
MP | KPS3 | data_[K4P4S12]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [7.0064]
_cell_length_b [8.6933]
_cell_length_c [9.2833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [KPS3]
_chemical_formula_sum '[K4 P4 S12]'
_cell_volume [565.4359]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2511 0.0000 1
P P1 4 0.0000 0.0000 0.3399 1
S S2 8 0.2423 0.0000 0.2300 1
S S3 4 0.0000 0.1804 0.5000 1
] | 1.715 | 0.0 | 0.4218 | 0.0 |
MP | InGaBr4 | data_[In4Ga4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.2895]
_cell_length_b [7.6205]
_cell_length_c [13.3360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [InGaBr4]
_chemical_formula_sum '[In4 Ga4 Br16]'
_cell_volume [911.4984]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0000 0.1204 0.2500 1
In In1 2 0.5000 0.4085 0.7500 1
Ga Ga2 4 0.2157 0.2851 0.9533 1
Br Br3 4 0.0428 0.2330 0.6024 1
Br Br4 4 0.2853 0.4314 0.4109 1
Br Br5 4 0.2974 0.2484 0.1368 1
Br Br6 4 0.3357 0.0764 0.8704 1
] | 2.929 | 0.0 | 0.5426 | 0.0 |
MP | TaNb(AgO3)2 | data_[Ta4Nb4Ag8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [5.6867]
_cell_length_b [15.8519]
_cell_length_c [5.6143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [TaNb(AgO3)2]
_chemical_formula_sum '[Ta4 Nb4 Ag8 O24]'
_cell_volume [506.1004]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0187 0.1249 0.2529 1
Nb Nb1 4 0.0194 0.3747 0.2530 1
Ag Ag2 4 0.0132 0.2499 0.7526 1
Ag Ag3 2 0.0000 0.0000 0.7485 1
Ag Ag4 2 0.0000 0.5000 0.7497 1
O O5 4 0.0184 0.7507 0.3082 1
O O6 4 0.2128 0.1105 0.5324 1
O O7 4 0.2149 0.3892 0.5344 1
O O8 4 0.2218 0.8604 0.9684 1
O O9 4 0.2242 0.6400 0.9661 1
O O10 2 0.0000 0.0000 0.1930 1
O O11 2 0.0000 0.5000 0.1920 1
] | 1.711 | 0.04 | 0.4213 | 0.0456 |
MP | K2GeAs2 | data_[K8Ge4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.0979]
_cell_length_b [13.5298]
_cell_length_c [6.6721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K2GeAs2]
_chemical_formula_sum '[K8 Ge4 As8]'
_cell_volume [640.7415]
_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 0.1657 0.1421 0.0000 1
Ge Ge1 4 0.0000 0.5000 0.2500 1
As As2 8 0.1707 0.3962 0.0000 1
] | 0.844 | 0.0 | 0.285 | 0.0 |
MP | YB5O9 | data_[Y4B20O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3849]
_cell_length_b [11.4889]
_cell_length_c [8.1442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YB5O9]
_chemical_formula_sum '[Y4 B20 O36]'
_cell_volume [575.2505]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2523 0.6762 0.3633 1
B B1 4 0.1419 0.5307 0.7429 1
B B2 4 0.1906 0.1274 0.9117 1
B B3 4 0.2259 0.2474 0.1717 1
B B4 4 0.2901 0.5584 0.0490 1
B B5 4 0.4882 0.0975 0.7800 1
O O6 4 0.0769 0.0176 0.8395 1
O O7 4 0.1049 0.2207 0.7812 1
O O8 4 0.1332 0.1575 0.0675 1
O O9 4 0.2227 0.0126 0.4064 1
O O10 4 0.2410 0.6741 0.0503 1
O O11 4 0.2712 0.5963 0.6676 1
O O12 4 0.4009 0.5137 0.2055 1
O O13 4 0.4193 0.2015 0.6674 1
O O14 4 0.4248 0.1161 0.9388 1
] | 5.319 | 0.0 | 0.6887 | 0.0 |
MP | Dy3CuGeS7 | data_[Dy6Cu2Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.8843]
_cell_length_b [9.8843]
_cell_length_c [5.8148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Dy3CuGeS7]
_chemical_formula_sum '[Dy6 Cu2 Ge2 S14]'
_cell_volume [491.9870]
_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
[
Dy Dy0 6 0.1311 0.7741 0.7541 1
Cu Cu1 2 0.0000 0.0000 0.1957 1
Ge Ge2 2 0.3333 0.6667 0.3362 1
S S3 6 0.0980 0.8390 0.2169 1
S S4 6 0.0985 0.5183 0.4990 1
S S5 2 0.3333 0.6667 0.9572 1
] | 1.81 | 0.0 | 0.4333 | 0.0 |
MP | Ba3Dy(BO3)3 | data_[Ba18Dy6B18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [9.5215]
_cell_length_b [9.5215]
_cell_length_c [17.9488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Ba3Dy(BO3)3]
_chemical_formula_sum '[Ba18 Dy6 B18 O54]'
_cell_volume [1409.2036]
_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 6 0.0000 0.3198 0.3697 1
Ba Ba1 6 0.0000 0.3462 0.1303 1
Ba Ba2 4 0.3333 0.6667 0.2735 1
Ba Ba3 2 0.0000 0.0000 0.2192 1
Dy Dy4 4 0.3333 0.6667 0.4979 1
Dy Dy5 2 0.0000 0.0000 0.0032 1
B B6 6 0.0000 0.3271 0.5756 1
B B7 6 0.0000 0.3330 0.7489 1
B B8 6 0.0000 0.3388 0.9214 1
O O9 12 0.1458 0.4727 0.5713 1
O O10 12 0.1464 0.4840 0.9167 1
O O11 12 0.1466 0.3332 0.7495 1
O O12 6 0.0000 0.1820 0.5844 1
O O13 6 0.0000 0.1933 0.9306 1
O O14 6 0.0000 0.4798 0.7485 1
] | 3.853 | 0.0 | 0.6086 | 0.0 |
MP | Tb2Cu(GeO3)4 | data_[Tb2Cu1Ge4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9911]
_cell_length_b [7.3160]
_cell_length_c [8.0441]
_cell_angle_alpha [66.2662]
_cell_angle_beta [86.8375]
_cell_angle_gamma [76.7853]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tb2Cu(GeO3)4]
_chemical_formula_sum '[Tb2 Cu1 Ge4 O12]'
_cell_volume [261.5439]
_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
[
Tb Tb0 2 0.0465 0.7695 0.4516 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
Ge Ge2 2 0.4187 0.3839 0.7968 1
Ge Ge3 2 0.4602 0.1695 0.2235 1
O O4 2 0.2082 0.4236 0.6133 1
O O5 2 0.2272 0.0669 0.3874 1
O O6 2 0.2474 0.0049 0.7976 1
O O7 2 0.2567 0.7766 0.1921 1
O O8 2 0.2671 0.3129 0.0119 1
O O9 2 0.4190 0.6561 0.7076 1
] | 0.716 | 0.03 | 0.2579 | 0.0364 |
MP | Na2LiPrCl6 | data_[Na8Li4Pr4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.5083]
_cell_length_b [10.5083]
_cell_length_c [10.5083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2LiPrCl6]
_chemical_formula_sum '[Na8 Li4 Pr4 Cl24]'
_cell_volume [1160.3591]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Pr Pr2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2595 1
] | 3.981 | 0.17 | 0.6166 | 0.1384 |
MP | Hf3GeO8 | data_[Hf6Ge2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.0039]
_cell_length_b [5.0039]
_cell_length_c [10.4752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Hf3GeO8]
_chemical_formula_sum '[Hf6 Ge2 O16]'
_cell_volume [262.2897]
_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
[
Hf Hf0 4 0.0000 0.5000 0.2500 1
Hf Hf1 2 0.0000 0.0000 0.5000 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1988 0.1988 0.6590 1
O O4 8 0.2155 0.2155 0.9105 1
] | 4.55 | 0.03 | 0.6496 | 0.0364 |
MP | KMoO4 | data_[K4Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5604]
_cell_length_b [7.9160]
_cell_length_c [8.4984]
_cell_angle_alpha [66.1838]
_cell_angle_beta [64.1571]
_cell_angle_gamma [85.7334]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KMoO4]
_chemical_formula_sum '[K4 Mo4 O16]'
_cell_volume [415.5693]
_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 2 0.0827 0.6602 0.1119 1
K K1 2 0.2930 0.0691 0.1882 1
Mo Mo2 2 0.3097 0.0941 0.6147 1
Mo Mo3 2 0.4907 0.4787 0.7108 1
O O4 2 0.0233 0.7328 0.6294 1
O O5 2 0.0552 0.1148 0.6868 1
O O6 2 0.2545 0.4423 0.9066 1
O O7 2 0.3216 0.9904 0.8376 1
O O8 2 0.3442 0.9060 0.5322 1
O O9 2 0.3758 0.6945 0.2014 1
O O10 2 0.3911 0.3039 0.3237 1
O O11 2 0.3975 0.3572 0.5854 1
] | 0.668 | 0.165 | 0.247 | 0.1354 |
MP | K3Zn2F7 | data_[K6Zn4F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1420]
_cell_length_b [4.1420]
_cell_length_c [21.4652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K3Zn2F7]
_chemical_formula_sum '[K6 Zn4 F14]'
_cell_volume [368.2619]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.3153 1
K K1 2 0.0000 0.0000 0.5000 1
Zn Zn2 4 0.0000 0.0000 0.0968 1
F F3 8 0.0000 0.5000 0.0953 1
F F4 4 0.0000 0.0000 0.1919 1
F F5 2 0.0000 0.0000 0.0000 1
] | 4.027 | 0.0 | 0.6194 | 0.0 |
MP | K2Al2O3F2 | data_[K8Al8O12F8]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3870]
_cell_length_b [8.2862]
_cell_length_c [6.1868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2635]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Al2O3F2]
_chemical_formula_sum '[K8 Al8 O12 F8]'
_cell_volume [583.6127]
_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 0.1016 0.5000 0.7441 1
K K1 4 0.1582 0.0000 0.6698 1
Al Al2 8 0.1253 0.2009 0.1448 1
O O3 4 0.0000 0.2621 0.0000 1
O O4 4 0.1221 0.0000 0.2332 1
O O5 4 0.2500 0.2500 0.0000 1
F F6 8 0.1314 0.3149 0.3860 1
] | 4.022 | 0.012 | 0.6191 | 0.0176 |
MP | La6Sm2V5Cr3O20 | data_[La24Sm8V20Cr12O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.9872]
_cell_length_b [11.3267]
_cell_length_c [17.8763]
_cell_angle_alpha [71.6768]
_cell_angle_beta [72.1189]
_cell_angle_gamma [89.7873]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La6Sm2V5Cr3O20]
_chemical_formula_sum '[La24 Sm8 V20 Cr12 O80]'
_cell_volume [1999.2409]
_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 1 0.0551 0.8137 0.8792 1
La La1 1 0.0675 0.3146 0.3746 1
La La2 1 0.0737 0.8173 0.3746 1
La La3 1 0.1878 0.4390 0.6221 1
La La4 1 0.1916 0.9404 0.6176 1
La La5 1 0.3049 0.5635 0.3808 1
La La6 1 0.3064 0.0611 0.3782 1
La La7 1 0.3091 0.0594 0.8785 1
La La8 1 0.4365 0.6883 0.1211 1
La La9 1 0.4377 0.1879 0.1209 1
La La10 1 0.4388 0.1859 0.6249 1
La La11 1 0.4399 0.6861 0.6246 1
La La12 1 0.5500 0.8074 0.3863 1
La La13 1 0.5511 0.3062 0.3862 1
La La14 1 0.5639 0.3163 0.8766 1
La La15 1 0.5717 0.8163 0.8765 1
La La16 1 0.6883 0.4412 0.6240 1
La La17 1 0.6899 0.9378 0.6202 1
La La18 1 0.8045 0.5643 0.3839 1
La La19 1 0.8063 0.0595 0.3793 1
La La20 1 0.8147 0.5583 0.8759 1
La La21 1 0.9310 0.6903 0.6180 1
La La22 1 0.9355 0.1849 0.6242 1
La La23 1 0.9379 0.6883 0.1221 1
Sm Sm24 1 0.0626 0.3070 0.8821 1
Sm Sm25 1 0.1959 0.4410 0.1200 1
Sm Sm26 1 0.1991 0.9403 0.1180 1
Sm Sm27 1 0.3098 0.5602 0.8813 1
Sm Sm28 1 0.6963 0.4429 0.1100 1
Sm Sm29 1 0.6985 0.9405 0.1084 1
Sm Sm30 1 0.8111 0.0623 0.8795 1
Sm Sm31 1 0.9418 0.1922 0.1188 1
V V32 1 0.1261 0.6239 0.7539 1
V V33 1 0.1295 0.1286 0.7511 1
V V34 1 0.1357 0.6322 0.2487 1
V V35 1 0.1373 0.1323 0.2451 1
V V36 1 0.2467 0.7495 0.5035 1
V V37 1 0.3769 0.3705 0.7525 1
V V38 1 0.3846 0.8684 0.7523 1
V V39 1 0.3888 0.3657 0.2484 1
V V40 1 0.3930 0.8660 0.2465 1
V V41 1 0.6202 0.6106 0.2519 1
V V42 1 0.6258 0.1136 0.2476 1
V V43 1 0.6306 0.6320 0.7527 1
V V44 1 0.6340 0.1325 0.7504 1
V V45 1 0.7463 0.7497 0.0021 1
V V46 1 0.7492 0.7512 0.4961 1
V V47 1 0.8831 0.8676 0.7497 1
V V48 1 0.8838 0.3656 0.7517 1
V V49 1 0.8893 0.3813 0.2499 1
V V50 1 0.8924 0.8842 0.2474 1
V V51 1 0.9986 0.0035 0.4970 1
Cr Cr52 1 0.2445 0.2509 0.0000 1
Cr Cr53 1 0.2465 0.7488 0.9997 1
Cr Cr54 1 0.2467 0.2515 0.5006 1
Cr Cr55 1 0.4939 0.4996 0.0008 1
Cr Cr56 1 0.4962 0.4974 0.5028 1
Cr Cr57 1 0.4968 0.0032 0.9986 1
Cr Cr58 1 0.4981 0.0033 0.5000 1
Cr Cr59 1 0.7478 0.2494 0.0015 1
Cr Cr60 1 0.7489 0.2519 0.4982 1
Cr Cr61 1 0.9965 0.0015 0.0016 1
Cr Cr62 1 0.9979 0.4972 0.0019 1
Cr Cr63 1 0.9981 0.4970 0.5003 1
O O64 1 0.0488 0.4545 0.7607 1
O O65 1 0.0538 0.1070 0.8786 1
O O66 1 0.0544 0.6051 0.8760 1
O O67 1 0.0569 0.9548 0.7474 1
O O68 1 0.0621 0.6061 0.3772 1
O O69 1 0.0637 0.4623 0.2417 1
O O70 1 0.0667 0.1087 0.3714 1
O O71 1 0.0692 0.9591 0.2405 1
O O72 1 0.1070 0.6035 0.5298 1
O O73 1 0.1072 0.1071 0.0329 1
O O74 1 0.1104 0.1142 0.5254 1
O O75 1 0.1115 0.6035 0.0301 1
O O76 1 0.1331 0.8877 0.9769 1
O O77 1 0.1359 0.8949 0.4767 1
O O78 1 0.1366 0.3876 0.4730 1
O O79 1 0.1374 0.3913 0.9699 1
O O80 1 0.1732 0.2397 0.1207 1
O O81 1 0.1832 0.2303 0.6235 1
O O82 1 0.1845 0.7362 0.1217 1
O O83 1 0.1847 0.7210 0.6353 1
O O84 1 0.2902 0.2664 0.8782 1
O O85 1 0.2933 0.7643 0.8776 1
O O86 1 0.2964 0.5434 0.7571 1
O O87 1 0.3008 0.0399 0.7520 1
O O88 1 0.3084 0.7755 0.3741 1
O O89 1 0.3087 0.5397 0.2507 1
O O90 1 0.3094 0.2713 0.3769 1
O O91 1 0.3101 0.0398 0.2485 1
O O92 1 0.3559 0.6107 0.0271 1
O O93 1 0.3563 0.1136 0.0269 1
O O94 1 0.3625 0.6079 0.5309 1
O O95 1 0.3638 0.1197 0.5236 1
O O96 1 0.3820 0.3888 0.4762 1
O O97 1 0.3845 0.3892 0.9700 1
O O98 1 0.3857 0.8970 0.4745 1
O O99 1 0.3886 0.8861 0.9713 1
O O100 1 0.4159 0.3945 0.1226 1
O O101 1 0.4229 0.8988 0.1200 1
O O102 1 0.4291 0.8988 0.6237 1
O O103 1 0.4325 0.3928 0.6255 1
O O104 1 0.5464 0.6052 0.8795 1
O O105 1 0.5467 0.4615 0.7515 1
O O106 1 0.5522 0.1089 0.8771 1
O O107 1 0.5543 0.9606 0.7492 1
O O108 1 0.5569 0.6011 0.3773 1
O O109 1 0.5656 0.1044 0.3724 1
O O110 1 0.5785 0.4312 0.2436 1
O O111 1 0.5808 0.9348 0.2418 1
O O112 1 0.6039 0.6015 0.0325 1
O O113 1 0.6078 0.6047 0.5282 1
O O114 1 0.6099 0.1099 0.0287 1
O O115 1 0.6105 0.1149 0.5253 1
O O116 1 0.6333 0.8949 0.4765 1
O O117 1 0.6349 0.3874 0.4753 1
O O118 1 0.6363 0.3898 0.9781 1
O O119 1 0.6405 0.9030 0.9724 1
O O120 1 0.6811 0.7300 0.1314 1
O O121 1 0.6861 0.2330 0.1249 1
O O122 1 0.6895 0.7281 0.6253 1
O O123 1 0.6895 0.2317 0.6220 1
O O124 1 0.7881 0.7815 0.3653 1
O O125 1 0.7979 0.2735 0.3721 1
O O126 1 0.8000 0.2657 0.8793 1
O O127 1 0.8004 0.5377 0.7492 1
O O128 1 0.8011 0.0386 0.7576 1
O O129 1 0.8056 0.7648 0.8751 1
O O130 1 0.8057 0.5520 0.2528 1
O O131 1 0.8140 0.0600 0.2442 1
O O132 1 0.8598 0.1145 0.5217 1
O O133 1 0.8600 0.6041 0.5247 1
O O134 1 0.8616 0.6059 0.0295 1
O O135 1 0.8617 0.1167 0.0279 1
O O136 1 0.8853 0.8997 0.9710 1
O O137 1 0.8894 0.3836 0.9739 1
O O138 1 0.8897 0.3866 0.4694 1
O O139 1 0.8944 0.8928 0.4670 1
O O140 1 0.9136 0.8965 0.1245 1
O O141 1 0.9207 0.3920 0.1257 1
O O142 1 0.9293 0.8980 0.6228 1
O O143 1 0.9347 0.3916 0.6238 1
] | 0.198 | 0.267 | 0.1074 | 0.1922 |
MP | CsB2P2HO9 | data_[Cs4B8P8H4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
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 [6.9489]
_cell_length_b [12.6816]
_cell_length_c [9.1167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsB2P2HO9]
_chemical_formula_sum '[Cs4 B8 P8 H4 O36]'
_cell_volume [795.0389]
_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 0.2779 0.1205 0.3082 1
B B1 4 0.0747 0.6460 0.6398 1
B B2 4 0.3803 0.6347 0.5283 1
P P3 4 0.1423 0.7054 0.9425 1
P P4 4 0.2812 0.0416 0.8345 1
H H5 4 0.2294 0.5139 0.1028 1
O O6 4 0.0033 0.7159 0.5106 1
O O7 4 0.0676 0.7142 0.7734 1
O O8 4 0.0686 0.0566 0.8601 1
O O9 4 0.1390 0.5941 0.9993 1
O O10 4 0.2611 0.6013 0.6326 1
O O11 4 0.3021 0.0468 0.6663 1
O O12 4 0.3514 0.7457 0.4787 1
O O13 4 0.3530 0.5688 0.3866 1
O O14 4 0.4058 0.1313 0.9138 1
] | 5.827 | 0.0 | 0.7117 | 0.0 |
MP | C8Cl3F2 | data_[C32Cl12F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1620]
_cell_length_b [4.9304]
_cell_length_c [15.6345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C8Cl3F2]
_chemical_formula_sum '[C32 Cl12 F8]'
_cell_volume [786.0087]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0027 0.2277 0.5879 1
C C1 4 0.0454 0.5705 0.4858 1
C C2 4 0.0908 0.5944 0.8878 1
C C3 4 0.1415 0.1726 0.6323 1
C C4 4 0.1836 0.5114 0.5319 1
C C5 4 0.2243 0.6483 0.9313 1
C C6 4 0.2286 0.1885 0.1062 1
C C7 4 0.2688 0.6570 0.5023 1
Cl Cl8 4 0.2039 0.5690 0.2190 1
Cl Cl9 4 0.3325 0.0251 0.3995 1
Cl Cl10 4 0.3930 0.2392 0.6653 1
F F11 4 0.0561 0.0977 0.3201 1
F F12 4 0.3994 0.6176 0.5413 1
] | 2.155 | 0.167 | 0.4718 | 0.1366 |
MP | LiCrB2O5 | data_[Li4Cr4B8O20]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9457]
_cell_length_b [9.5828]
_cell_length_c [5.6416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCrB2O5]
_chemical_formula_sum '[Li4 Cr4 B8 O20]'
_cell_volume [358.9235]
_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 0.2145 0.5627 0.6772 1
Cr Cr1 4 0.2459 0.1732 0.7848 1
B B2 4 0.0866 0.6147 0.1710 1
B B3 4 0.4520 0.5879 0.2388 1
O O4 4 0.0710 0.0053 0.7937 1
O O5 4 0.0754 0.2007 0.4282 1
O O6 4 0.2707 0.6629 0.1474 1
O O7 4 0.3722 0.1614 0.1653 1
O O8 4 0.4629 0.0531 0.7368 1
] | 2.87 | 0.051 | 0.5378 | 0.0552 |
MP | BaCuTeF | data_[Ba2Cu2Te2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.4488]
_cell_length_b [4.4488]
_cell_length_c [9.5266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaCuTeF]
_chemical_formula_sum '[Ba2 Cu2 Te2 F2]'
_cell_volume [188.5504]
_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 0.5000 0.6588 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Te Te2 2 0.0000 0.5000 0.1591 1
F F3 2 0.0000 0.0000 0.5000 1
] | 0.988 | 0.0 | 0.3127 | 0.0 |
MP | Na4Sn2H26Se6O13 | data_[Na8Sn4H52Se12O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2796]
_cell_length_b [10.4823]
_cell_length_c [18.9988]
_cell_angle_alpha [78.6820]
_cell_angle_beta [86.4212]
_cell_angle_gamma [72.7091]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4Sn2H26Se6O13]
_chemical_formula_sum '[Na8 Sn4 H52 Se12 O26]'
_cell_volume [1357.2836]
_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 0.1681 0.9112 0.2949 1
Na Na1 2 0.2054 0.8172 0.7936 1
Na Na2 2 0.3840 0.9950 0.5912 1
Na Na3 2 0.4883 0.5068 0.0944 1
Sn Sn4 2 0.1140 0.1331 0.9880 1
Sn Sn5 2 0.3153 0.5649 0.5605 1
H H6 2 0.0018 0.8117 0.4293 1
H H7 2 0.0404 0.8419 0.6535 1
H H8 2 0.0511 0.9424 0.1558 1
H H9 2 0.0823 0.6166 0.1488 1
H H10 2 0.0885 0.2178 0.2885 1
H H11 2 0.0977 0.2428 0.6252 1
H H12 2 0.1219 0.1084 0.8154 1
H H13 2 0.1546 0.3960 0.3185 1
H H14 2 0.1567 0.5809 0.9757 1
H H15 2 0.1887 0.5285 0.8247 1
H H16 2 0.1964 0.1464 0.4565 1
H H17 2 0.2168 0.4224 0.2377 1
H H18 2 0.2206 0.4330 0.0212 1
H H19 2 0.2385 0.6137 0.2036 1
H H20 2 0.2776 0.6259 0.3232 1
H H21 2 0.3156 0.5277 0.7578 1
H H22 2 0.3205 0.0542 0.1697 1
H H23 2 0.3344 0.2303 0.4654 1
H H24 2 0.3708 0.8346 0.4315 1
H H25 2 0.3756 0.7843 0.9304 1
H H26 2 0.4291 0.2448 0.1104 1
H H27 2 0.4401 0.2116 0.2908 1
H H28 2 0.4491 0.6619 0.2815 1
H H29 2 0.4760 0.2253 0.6258 1
H H30 2 0.4959 0.9215 0.1818 1
H H31 2 0.4981 0.0740 0.2625 1
Se Se32 2 0.1090 0.2550 0.0907 1
Se Se33 2 0.1493 0.8161 0.5364 1
Se Se34 2 0.2294 0.4124 0.6680 1
Se Se35 2 0.2387 0.8699 0.0357 1
Se Se36 2 0.2455 0.2397 0.8740 1
Se Se37 2 0.3096 0.4716 0.4421 1
O O38 2 0.0184 0.1486 0.2986 1
O O39 2 0.0460 0.0486 0.8058 1
O O40 2 0.0657 0.1615 0.6175 1
O O41 2 0.2091 0.5603 0.1701 1
O O42 2 0.2234 0.3482 0.2806 1
O O43 2 0.2710 0.5099 0.9984 1
O O44 2 0.2916 0.5653 0.8025 1
O O45 2 0.3089 0.6762 0.2766 1
O O46 2 0.3322 0.1359 0.4670 1
O O47 2 0.3950 0.9821 0.2077 1
O O48 2 0.4313 0.8594 0.3847 1
O O49 2 0.4414 0.7423 0.8898 1
O O50 2 0.4496 0.8695 0.7124 1
] | 1.827 | 0.013 | 0.4354 | 0.0188 |
MP | BaAlSi5N7O2 | data_[Ba1Al1Si5N7O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9325]
_cell_length_b [6.8232]
_cell_length_c [6.8822]
_cell_angle_alpha [74.4788]
_cell_angle_beta [69.5402]
_cell_angle_gamma [69.0825]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaAlSi5N7O2]
_chemical_formula_sum '[Ba1 Al1 Si5 N7 O2]'
_cell_volume [199.9927]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.2003 0.0115 0.9940 1
Al Al1 1 0.8223 0.5314 0.1471 1
Si Si2 1 0.3215 0.3352 0.3339 1
Si Si3 1 0.4875 0.8593 0.4764 1
Si Si4 1 0.5034 0.4645 0.8547 1
Si Si5 1 0.8141 0.1441 0.5359 1
Si Si6 1 0.9909 0.6584 0.6585 1
N N7 1 0.2141 0.1016 0.4492 1
N N8 1 0.2383 0.4503 0.0991 1
N N9 1 0.3138 0.6861 0.6837 1
N N10 1 0.6341 0.2238 0.7739 1
N N11 1 0.6872 0.3019 0.3204 1
N N12 1 0.7677 0.5591 0.8881 1
N N13 1 0.7722 0.8949 0.5470 1
O O14 1 0.0707 0.5003 0.4924 1
O O15 1 0.6201 0.7776 0.2456 1
] | 4.016 | 0.0 | 0.6187 | 0.0 |
MP | Li2Nb4ZnO12 | data_[Li6Nb12Zn3O36]
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
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6903]
_cell_length_b [7.7181]
_cell_length_c [11.8976]
_cell_angle_alpha [104.9962]
_cell_angle_beta [92.5159]
_cell_angle_gamma [93.7258]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Nb4ZnO12]
_chemical_formula_sum '[Li6 Nb12 Zn3 O36]'
_cell_volume [679.3277]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2158 0.2029 0.8507 1
Li Li1 1 0.2172 0.5369 0.5192 1
Li Li2 1 0.2183 0.3805 0.1869 1
Li Li3 1 0.2184 0.7073 0.8542 1
Li Li4 1 0.2191 0.0437 0.5236 1
Li Li5 1 0.7182 0.8677 0.1833 1
Nb Nb6 1 0.0001 0.5009 0.9951 1
Nb Nb7 1 0.0043 0.3377 0.6650 1
Nb Nb8 1 0.0047 0.1707 0.3311 1
Nb Nb9 1 0.0054 0.6774 0.3310 1
Nb Nb10 1 0.0095 0.0064 0.0042 1
Nb Nb11 1 0.4881 0.1565 0.3299 1
Nb Nb12 1 0.4939 0.4963 0.9978 1
Nb Nb13 1 0.4952 0.8292 0.6654 1
Nb Nb14 1 0.4994 0.6594 0.3365 1
Nb Nb15 1 0.5031 0.0022 0.0000 1
Nb Nb16 1 0.5033 0.3336 0.6692 1
Nb Nb17 1 0.9974 0.8350 0.6632 1
Zn Zn18 1 0.7239 0.0432 0.5168 1
Zn Zn19 1 0.7257 0.7102 0.8542 1
Zn Zn20 1 0.7271 0.3739 0.1886 1
O O21 1 0.0788 0.7416 0.0167 1
O O22 1 0.0807 0.7879 0.4894 1
O O23 1 0.0810 0.4143 0.3633 1
O O24 1 0.0811 0.1295 0.1595 1
O O25 1 0.0837 0.4477 0.8234 1
O O26 1 0.0862 0.0784 0.6923 1
O O27 1 0.2603 0.1002 0.3651 1
O O28 1 0.2644 0.7678 0.6951 1
O O29 1 0.2645 0.4318 0.0283 1
O O30 1 0.2654 0.6642 0.2814 1
O O31 1 0.2677 0.0112 0.9447 1
O O32 1 0.2689 0.3434 0.6091 1
O O33 1 0.4515 0.3303 0.8229 1
O O34 1 0.4538 0.6637 0.4919 1
O O35 1 0.4575 0.0393 0.6158 1
O O36 1 0.4576 0.7065 0.9477 1
O O37 1 0.4589 0.3703 0.2790 1
O O38 1 0.4776 0.9967 0.1565 1
O O39 1 0.5748 0.2596 0.4867 1
O O40 1 0.5787 0.9319 0.8244 1
O O41 1 0.5798 0.6135 0.1547 1
O O42 1 0.5846 0.5822 0.7014 1
O O43 1 0.5848 0.2524 0.0362 1
O O44 1 0.5861 0.9103 0.3623 1
O O45 1 0.7645 0.5242 0.9443 1
O O46 1 0.7650 0.8610 0.6100 1
O O47 1 0.7662 0.2673 0.6816 1
O O48 1 0.7672 0.5932 0.3457 1
O O49 1 0.7676 0.1848 0.2771 1
O O50 1 0.7695 0.9279 0.0238 1
O O51 1 0.9505 0.8778 0.2807 1
O O52 1 0.9554 0.8257 0.8201 1
O O53 1 0.9588 0.4909 0.1539 1
O O54 1 0.9594 0.1563 0.4890 1
O O55 1 0.9753 0.2069 0.9487 1
O O56 1 0.9774 0.5462 0.6165 1
] | 3.048 | 0.026 | 0.552 | 0.0325 |
MP | LiSbP2O7 | data_[Li2Sb2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9626]
_cell_length_b [9.0019]
_cell_length_c [7.5476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiSbP2O7]
_chemical_formula_sum '[Li2 Sb2 P4 O14]'
_cell_volume [323.9960]
_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 0.2035 0.7187 0.6539 1
Sb Sb1 2 0.1997 0.0679 0.7228 1
P P2 2 0.2197 0.7570 0.0797 1
P P3 2 0.4161 0.3868 0.5712 1
O O4 2 0.0664 0.2402 0.8804 1
O O5 2 0.1981 0.8070 0.8858 1
O O6 2 0.2273 0.2431 0.5404 1
O O7 2 0.2431 0.5275 0.5539 1
O O8 2 0.3883 0.6098 0.1337 1
O O9 2 0.3899 0.8807 0.5542 1
O O10 2 0.3945 0.8846 0.2154 1
] | 4.047 | 0.016 | 0.6206 | 0.0221 |
MP | Pr6S3(OF4)2 | data_[Pr12S6O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [13.7166]
_cell_length_b [3.9188]
_cell_length_c [13.8166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Pr6S3(OF4)2]
_chemical_formula_sum '[Pr12 S6 O4 F16]'
_cell_volume [645.0374]
_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
[
Pr Pr0 1 0.0551 0.5000 0.7730 1
Pr Pr1 1 0.1378 0.5000 0.5237 1
Pr Pr2 1 0.2365 0.5000 0.2876 1
Pr Pr3 1 0.2916 0.0000 0.0537 1
Pr Pr4 1 0.3884 0.5000 0.8616 1
Pr Pr5 1 0.4734 0.5000 0.6036 1
Pr Pr6 1 0.5248 0.0000 0.3982 1
Pr Pr7 1 0.6020 0.0000 0.1397 1
Pr Pr8 1 0.7181 0.5000 0.9441 1
Pr Pr9 1 0.7635 0.0000 0.7071 1
Pr Pr10 1 0.8576 0.0000 0.4636 1
Pr Pr11 1 0.9472 0.0000 0.2378 1
S S12 1 0.1866 0.0000 0.7193 1
S S13 1 0.2758 0.0000 0.4687 1
S S14 1 0.4725 0.5000 0.1899 1
S S15 1 0.5343 0.0000 0.8169 1
S S16 1 0.7285 0.5000 0.5295 1
S S17 1 0.8024 0.5000 0.2780 1
O O18 1 0.0169 0.0000 0.4350 1
O O19 1 0.4163 0.0000 0.9787 1
O O20 1 0.4331 0.5000 0.4127 1
O O21 1 0.5681 0.0000 0.5886 1
F F22 1 0.0700 0.5000 0.3185 1
F F23 1 0.0962 0.0000 0.8956 1
F F24 1 0.1066 0.0000 0.2045 1
F F25 1 0.2063 0.5000 0.0964 1
F F26 1 0.2466 0.5000 0.9277 1
F F27 1 0.3206 0.0000 0.2460 1
F F28 1 0.3340 0.5000 0.6666 1
F F29 1 0.5905 0.5000 0.0240 1
F F30 1 0.6621 0.0000 0.3336 1
F F31 1 0.6828 0.5000 0.7527 1
F F32 1 0.7476 0.0000 0.0714 1
F F33 1 0.7999 0.0000 0.9027 1
F F34 1 0.8936 0.5000 0.7969 1
F F35 1 0.9021 0.5000 0.1083 1
F F36 1 0.9325 0.0000 0.6778 1
F F37 1 0.9779 0.5000 0.5667 1
] | 2.646 | 0.0 | 0.5187 | 0.0 |
MP | Li4Ti(Co4O9)2 | data_[Li8Ti2Co16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [2.8489]
_cell_length_b [8.6850]
_cell_length_c [24.2612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li4Ti(Co4O9)2]
_chemical_formula_sum '[Li8 Ti2 Co16 O36]'
_cell_volume [600.2805]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0417 0.7007 1
Li Li1 2 0.0000 0.0741 0.5018 1
Li Li2 2 0.0000 0.4431 0.2926 1
Li Li3 2 0.0000 0.4443 0.5213 1
Ti Ti4 2 0.0000 0.2548 0.3961 1
Co Co5 2 0.0000 0.2242 0.8083 1
Co Co6 2 0.0000 0.2358 0.6069 1
Co Co7 2 0.0000 0.2454 0.0014 1
Co Co8 2 0.0000 0.2712 0.1859 1
Co Co9 2 0.5000 0.1035 0.3045 1
Co Co10 2 0.5000 0.1083 0.0876 1
Co Co11 2 0.5000 0.3822 0.9139 1
Co Co12 2 0.5000 0.3957 0.6917 1
O O13 2 0.0000 0.0332 0.5885 1
O O14 2 0.0000 0.0562 0.3539 1
O O15 2 0.0000 0.1489 0.2574 1
O O16 2 0.0000 0.2426 0.9224 1
O O17 2 0.0000 0.2533 0.0800 1
O O18 2 0.0000 0.3576 0.7406 1
O O19 2 0.0000 0.4313 0.6415 1
O O20 2 0.0000 0.4730 0.4114 1
O O21 2 0.5000 0.0987 0.0088 1
O O22 2 0.5000 0.1014 0.7787 1
O O23 2 0.5000 0.1355 0.1648 1
O O24 2 0.5000 0.1979 0.6602 1
O O25 2 0.5000 0.1994 0.4430 1
O O26 2 0.5000 0.2881 0.5590 1
O O27 2 0.5000 0.3036 0.3362 1
O O28 2 0.5000 0.3479 0.8371 1
O O29 2 0.5000 0.3949 0.9919 1
O O30 2 0.5000 0.3977 0.2122 1
] | 0.228 | 0.086 | 0.119 | 0.0827 |
MP | Fe3C9S2O9 | data_[Fe6C18S4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
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 [6.8862]
_cell_length_b [9.2109]
_cell_length_c [13.1812]
_cell_angle_alpha [93.9887]
_cell_angle_beta [94.1294]
_cell_angle_gamma [111.1775]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe3C9S2O9]
_chemical_formula_sum '[Fe6 C18 S4 O18]'
_cell_volume [773.4643]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.1312 0.9149 0.2419 1
Fe Fe1 2 0.2862 0.1973 0.3396 1
Fe Fe2 2 0.4177 0.2628 0.1601 1
C C3 2 0.0928 0.2738 0.3809 1
C C4 2 0.1068 0.8118 0.1196 1
C C5 2 0.1434 0.1722 0.7357 1
C C6 2 0.2035 0.7771 0.3157 1
C C7 2 0.2819 0.0893 0.4467 1
C C8 2 0.3020 0.6220 0.8237 1
C C9 2 0.3531 0.4302 0.1265 1
C C10 2 0.4053 0.1756 0.0341 1
C C11 2 0.4954 0.6269 0.6197 1
S S12 2 0.0833 0.1265 0.1864 1
S S13 2 0.4726 0.0775 0.2506 1
O O14 2 0.0308 0.6785 0.5920 1
O O15 2 0.0870 0.7499 0.0379 1
O O16 2 0.1242 0.5492 0.8144 1
O O17 2 0.2489 0.6860 0.3573 1
O O18 2 0.2840 0.0256 0.5197 1
O O19 2 0.3166 0.5370 0.1030 1
O O20 2 0.3184 0.2317 0.7243 1
O O21 2 0.3554 0.5132 0.5879 1
O O22 2 0.3906 0.1161 0.9521 1
] | 1.934 | 0.664 | 0.4478 | 0.3549 |
MP | RbUC3O8 | data_[Rb4U4C12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1156]
_cell_length_b [9.0278]
_cell_length_c [12.1986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbUC3O8]
_chemical_formula_sum '[Rb4 U4 C12 O32]'
_cell_volume [812.2305]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.4408 0.5854 0.8218 1
U U1 4 0.1278 0.1834 0.8950 1
C C2 4 0.0235 0.6930 0.9125 1
C C3 4 0.1963 0.6986 0.0335 1
C C4 4 0.4878 0.5149 0.4350 1
O O5 4 0.0407 0.0013 0.9003 1
O O6 4 0.0414 0.6682 0.8160 1
O O7 4 0.1256 0.2127 0.5792 1
O O8 4 0.1581 0.7266 0.1247 1
O O9 4 0.2275 0.1406 0.3853 1
O O10 4 0.3490 0.6781 0.0370 1
O O11 4 0.3577 0.0504 0.8515 1
O O12 4 0.3993 0.1021 0.0782 1
] | 1.927 | 0.05 | 0.447 | 0.0544 |
MP | MgPH13O9 | data_[Mg3P3H39O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [R3]
_cell_length_a [8.8935]
_cell_length_b [8.8935]
_cell_length_c [9.2389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MgPH13O9]
_chemical_formula_sum '[Mg3 P3 H39 O27]'
_cell_volume [632.8375]
_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 0.9795 1
P P1 3 0.0000 0.0000 0.5015 1
H H2 9 0.0311 0.5639 0.8131 1
H H3 9 0.0810 0.3472 0.5308 1
H H4 9 0.1460 0.7717 0.8080 1
H H5 9 0.1738 0.4783 0.4014 1
H H6 3 0.0000 0.0000 0.3491 1
O O7 9 0.0025 0.8067 0.1041 1
O O8 9 0.1427 0.4746 0.5064 1
O O9 9 0.1853 0.0510 0.5525 1
] | 5.748 | 0.005 | 0.7082 | 0.0088 |
MP | OsC3I2O3 | data_[Os4C12I8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1960]
_cell_length_b [7.8044]
_cell_length_c [9.8362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [OsC3I2O3]
_chemical_formula_sum '[Os4 C12 I8 O12]'
_cell_volume [820.7952]
_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
[
Os Os0 4 0.0683 0.5000 0.7221 1
C C1 8 0.0948 0.3178 0.8569 1
C C2 4 0.2373 0.5000 0.7147 1
I I3 4 0.0000 0.2597 0.5000 1
I I4 4 0.1782 0.5000 0.2687 1
O O5 8 0.1083 0.2026 0.9339 1
O O6 4 0.1585 0.0000 0.2827 1
] | 1.796 | 0.0 | 0.4317 | 0.0 |
MP | CaMn2O4 | data_[Ca4Mn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.9184]
_cell_length_b [5.9184]
_cell_length_c [10.3305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [CaMn2O4]
_chemical_formula_sum '[Ca4 Mn8 O16]'
_cell_volume [361.8511]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.5000 1
Mn Mn1 8 0.0000 0.2500 0.1250 1
O O2 16 0.0000 0.2164 0.8900 1
] | 1.229 | 0.038 | 0.3537 | 0.0438 |
MP | CuPb5Se4(ClO3)4 | data_[Cu4Pb20Se16Cl16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.2203]
_cell_length_b [5.5210]
_cell_length_c [14.3878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6854]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuPb5Se4(ClO3)4]
_chemical_formula_sum '[Cu4 Pb20 Se16 Cl16 O48]'
_cell_volume [1968.6433]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.5000 0.0000 1
Pb Pb1 8 0.1108 0.0591 0.1763 1
Pb Pb2 8 0.2311 0.4853 0.6308 1
Pb Pb3 4 0.0000 0.4352 0.7500 1
Se Se4 8 0.0450 0.0108 0.4175 1
Se Se5 8 0.1626 0.4974 0.8230 1
Cl Cl6 8 0.1129 0.4684 0.0381 1
Cl Cl7 8 0.2084 0.0113 0.5415 1
O O8 8 0.0014 0.2637 0.3929 1
O O9 8 0.0065 0.2090 0.5861 1
O O10 8 0.0637 0.0542 0.8121 1
O O11 8 0.0989 0.4425 0.2607 1
O O12 8 0.1855 0.2613 0.7610 1
O O13 8 0.1940 0.2607 0.2746 1
] | 0.685 | 0.0 | 0.2509 | 0.0 |
MP | NaH3C2O5 | data_[Na2H6C4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7301]
_cell_length_b [6.5281]
_cell_length_c [6.7131]
_cell_angle_alpha [75.0343]
_cell_angle_beta [85.0947]
_cell_angle_gamma [69.9797]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaH3C2O5]
_chemical_formula_sum '[Na2 H6 C4 O10]'
_cell_volume [227.9369]
_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 0.2404 0.7485 0.0277 1
H H1 2 0.0098 0.7457 0.6037 1
H H2 2 0.2377 0.1898 0.7748 1
H H3 2 0.2599 0.2090 0.0030 1
C C4 2 0.3545 0.7416 0.5393 1
C C5 2 0.4018 0.2768 0.3604 1
O O6 2 0.1717 0.7366 0.6729 1
O O7 2 0.1852 0.1442 0.9187 1
O O8 2 0.2358 0.2346 0.4862 1
O O9 2 0.3424 0.7546 0.3539 1
O O10 2 0.3873 0.3345 0.1659 1
] | 3.183 | 0.062 | 0.5623 | 0.0643 |
MP | MgSb2H2F14 | data_[Mg4Sb8H8F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6716]
_cell_length_b [12.5496]
_cell_length_c [7.0645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgSb2H2F14]
_chemical_formula_sum '[Mg4 Sb8 H8 F56]'
_cell_volume [1123.4173]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0912 0.7500 0.7198 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.1724 0.2500 0.5473 1
H H3 8 0.1145 0.6148 0.4051 1
F F4 8 0.0428 0.5393 0.2528 1
F F5 8 0.0529 0.6372 0.9093 1
F F6 8 0.1336 0.6368 0.5324 1
F F7 8 0.1350 0.0598 0.9619 1
F F8 8 0.1735 0.0994 0.5302 1
F F9 4 0.0574 0.2500 0.3591 1
F F10 4 0.0674 0.2500 0.7392 1
F F11 4 0.2076 0.7500 0.2101 1
F F12 4 0.2356 0.7500 0.8216 1
] | 4.5 | 0.0 | 0.6469 | 0.0 |
MP | Li2AgF5 | data_[Li8Ag4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2316]
_cell_length_b [5.2207]
_cell_length_c [10.1711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2AgF5]
_chemical_formula_sum '[Li8 Ag4 F20]'
_cell_volume [406.7041]
_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 0.1367 0.5307 0.8722 1
Li Li1 4 0.3522 0.5079 0.1692 1
Ag Ag2 2 0.0000 0.0000 0.0000 1
Ag Ag3 2 0.5000 0.0000 0.0000 1
F F4 4 0.0411 0.1545 0.1902 1
F F5 4 0.1237 0.6796 0.0771 1
F F6 4 0.2677 0.2098 0.5108 1
F F7 4 0.3291 0.7260 0.3644 1
F F8 4 0.4900 0.2066 0.8303 1
] | 0.386 | 0.038 | 0.1724 | 0.0438 |
MP | NbTe2(SeI3)2 | data_[Nb4Te8Se8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.5499]
_cell_length_b [12.3099]
_cell_length_c [15.9082]
_cell_angle_alpha [98.1162]
_cell_angle_beta [95.6853]
_cell_angle_gamma [117.7136]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbTe2(SeI3)2]
_chemical_formula_sum '[Nb4 Te8 Se8 I24]'
_cell_volume [1946.9608]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.3358 0.5841 0.7498 1
Nb Nb1 2 0.4706 0.5084 0.2495 1
Te Te2 2 0.0490 0.4243 0.7461 1
Te Te3 2 0.1820 0.3484 0.2378 1
Te Te4 2 0.4062 0.8476 0.7520 1
Te Te5 2 0.4552 0.2255 0.7393 1
Se Se6 2 0.3194 0.4068 0.6268 1
Se Se7 2 0.3747 0.4653 0.8664 1
Se Se8 2 0.4533 0.3299 0.1267 1
Se Se9 2 0.4916 0.6112 0.6345 1
I I10 2 0.0168 0.2959 0.8817 1
I I11 2 0.0565 0.7815 0.3948 1
I I12 2 0.0737 0.1528 0.0873 1
I I13 2 0.1399 0.1993 0.3605 1
I I14 2 0.1583 0.6192 0.6203 1
I I15 2 0.2231 0.6879 0.8786 1
I I16 2 0.2580 0.0770 0.5899 1
I I17 2 0.2937 0.1322 0.8599 1
I I18 2 0.3025 0.5558 0.1213 1
I I19 2 0.3496 0.6042 0.3771 1
I I20 2 0.3815 0.9968 0.1110 1
I I21 2 0.4574 0.0760 0.3832 1
] | 0.937 | 0.001 | 0.3032 | 0.0024 |
MP | TaIn3O7 | data_[Ta4In12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3193]
_cell_length_b [10.5118]
_cell_length_c [7.4939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TaIn3O7]
_chemical_formula_sum '[Ta4 In12 O28]'
_cell_volume [576.5710]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0008 0.7500 0.7578 1
In In1 8 0.2494 0.0086 0.0155 1
In In2 4 0.0075 0.2500 0.7021 1
O O3 8 0.0244 0.6098 0.9231 1
O O4 8 0.0246 0.1229 0.4561 1
O O5 8 0.2463 0.6160 0.2619 1
O O6 4 0.2490 0.7500 0.6831 1
] | 1.464 | 0.109 | 0.3887 | 0.0992 |
MP | CsHoCdTe3 | data_[Cs4Ho4Cd4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ho 1.2300 1.7500 1.0410
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5364]
_cell_length_b [17.3787]
_cell_length_c [11.8658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsHoCdTe3]
_chemical_formula_sum '[Cs4 Ho4 Cd4 Te12]'
_cell_volume [935.4622]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2511 0.2500 1
Ho Ho1 4 0.0000 0.5000 0.0000 1
Cd Cd2 4 0.0000 0.0373 0.7500 1
Te Te3 8 0.0000 0.1195 0.5456 1
Te Te4 4 0.0000 0.4350 0.7500 1
] | 1.547 | 0.0 | 0.4 | 0.0 |
MP | Ba4LiGa5Se12 | data_[Ba8Li2Ga10Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [13.9009]
_cell_length_b [13.9009]
_cell_length_c [6.5802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Ba4LiGa5Se12]
_chemical_formula_sum '[Ba8 Li2 Ga10 Se24]'
_cell_volume [1271.5283]
_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 8 0.0212 0.3031 0.5482 1
Li Li1 2 0.0000 0.0000 0.5000 1
Ga Ga2 8 0.1409 0.7541 0.0525 1
Ga Ga3 2 0.0000 0.0000 0.0000 1
Se Se4 8 0.0135 0.6402 0.0461 1
Se Se5 8 0.0914 0.9007 0.2376 1
Se Se6 8 0.1966 0.7914 0.7090 1
] | 1.735 | 0.023 | 0.4242 | 0.0295 |
MP | NaH9O5 | data_[Na4H36O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [15.5065]
_cell_length_b [4.0882]
_cell_length_c [9.4372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaH9O5]
_chemical_formula_sum '[Na4 H36 O20]'
_cell_volume [534.0626]
_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 0.0455 0.4995 0.8590 1
H H1 4 0.0418 0.0001 0.3860 1
H H2 4 0.0700 0.9997 0.6689 1
H H3 4 0.1483 0.3070 0.2026 1
H H4 4 0.1484 0.6930 0.2026 1
H H5 4 0.1923 0.8035 0.6105 1
H H6 4 0.1924 0.1966 0.6104 1
H H7 4 0.1993 0.9999 0.3971 1
H H8 4 0.2329 0.5013 0.8227 1
H H9 4 0.2401 0.6896 0.9756 1
O O10 4 0.0212 0.0002 0.7104 1
O O11 4 0.1083 0.5000 0.1430 1
O O12 4 0.1480 0.0001 0.5713 1
O O13 4 0.2087 0.4982 0.9034 1
O O14 4 0.2247 0.9999 0.3189 1
] | 4.714 | 0.0 | 0.6584 | 0.0 |
MP | NaNbS2 | data_[Na2Nb2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4322]
_cell_length_b [3.4322]
_cell_length_c [14.2818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaNbS2]
_chemical_formula_sum '[Na2 Nb2 S4]'
_cell_volume [145.6964]
_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
Nb Nb1 2 0.0000 0.0000 0.2500 1
S S2 4 0.3333 0.6667 0.1408 1
] | 0.625 | 0.0 | 0.2368 | 0.0 |
MP | AuS5N5Cl4 | data_[Au2S10N10Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6540]
_cell_length_b [12.2671]
_cell_length_c [10.8312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AuS5N5Cl4]
_chemical_formula_sum '[Au2 S10 N10 Cl8]'
_cell_volume [742.8222]
_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
[
Au Au0 2 0.1574 0.7500 0.2953 1
S S1 4 0.0874 0.1307 0.3476 1
S S2 4 0.4122 0.0647 0.1712 1
S S3 2 0.3558 0.7500 0.9581 1
N N4 4 0.2626 0.1383 0.2483 1
N N5 4 0.4380 0.6365 0.9104 1
N N6 2 0.0133 0.2500 0.3836 1
Cl Cl7 4 0.0561 0.1162 0.8256 1
Cl Cl8 4 0.3730 0.6159 0.4144 1
] | 1.733 | 0.325 | 0.424 | 0.2208 |
MP | YBr3 | data_[Y4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2820]
_cell_length_b [12.5523]
_cell_length_c [7.2992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YBr3]
_chemical_formula_sum '[Y4 Br12]'
_cell_volume [626.9322]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.1668 0.0000 1
Br Br1 8 0.2393 0.1807 0.7676 1
Br Br2 4 0.2107 0.0000 0.2392 1
] | 3.976 | 0.0 | 0.6163 | 0.0 |
MP | CsCo(CO)4 | data_[Cs2Co2C8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.6387]
_cell_length_b [8.6387]
_cell_length_c [5.4743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [CsCo(CO)4]
_chemical_formula_sum '[Cs2 Co2 C8 O8]'
_cell_volume [408.5344]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.0000 1
Co Co1 2 0.0000 0.5000 0.2500 1
C C2 8 0.0512 0.3478 0.4419 1
O O3 8 0.0847 0.2463 0.5752 1
] | 3.593 | 0.328 | 0.5915 | 0.2222 |
MP | Cs2Nb6PbCl18 | data_[Cs6Nb18Pb3Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.7016]
_cell_length_b [9.7016]
_cell_length_c [26.8023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cs2Nb6PbCl18]
_chemical_formula_sum '[Cs6 Nb18 Pb3 Cl54]'
_cell_volume [2184.6890]
_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
[
Cs Cs0 6 0.0000 0.0000 0.2770 1
Nb Nb1 18 0.0350 0.1906 0.5448 1
Pb Pb2 3 0.0000 0.0000 0.0000 1
Cl Cl3 18 0.0228 0.2599 0.9361 1
Cl Cl4 18 0.0408 0.2243 0.3943 1
Cl Cl5 18 0.0675 0.2605 0.1662 1
] | 1.064 | 0.0 | 0.3263 | 0.0 |
MP | BaFe2(PO4)2 | data_[Ba1Fe2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8269]
_cell_length_b [4.9233]
_cell_length_c [8.4765]
_cell_angle_alpha [74.3287]
_cell_angle_beta [75.1826]
_cell_angle_gamma [60.6792]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaFe2(PO4)2]
_chemical_formula_sum '[Ba1 Fe2 P2 O8]'
_cell_volume [167.2614]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Fe Fe1 2 0.1805 0.1437 0.4934 1
P P2 2 0.4213 0.4277 0.7233 1
O O3 2 0.1480 0.4422 0.6490 1
O O4 2 0.2496 0.8471 0.3357 1
O O5 2 0.3548 0.3640 0.9128 1
O O6 2 0.4357 0.7514 0.6638 1
] | 3.521 | 0.008 | 0.5866 | 0.0128 |
MP | Ta6Pb4O19 | data_[Ta24Pb16O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0633]
_cell_length_b [7.5125]
_cell_length_c [18.4478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta6Pb4O19]
_chemical_formula_sum '[Ta24 Pb16 O76]'
_cell_volume [1810.3550]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.0836 0.2497 0.6687 1
Ta Ta1 4 0.1649 0.5000 0.8356 1
Ta Ta2 4 0.1671 0.0000 0.3284 1
Ta Ta3 4 0.2500 0.2500 0.0000 1
Ta Ta4 2 0.0000 0.0000 0.5000 1
Ta Ta5 2 0.0000 0.5000 0.0000 1
Pb Pb6 4 0.1576 0.5000 0.3239 1
Pb Pb7 4 0.1736 0.0000 0.8289 1
Pb Pb8 4 0.2500 0.2500 0.5000 1
Pb Pb9 2 0.0000 0.0000 0.0000 1
Pb Pb10 2 0.0000 0.5000 0.5000 1
O O11 8 0.0627 0.1900 0.3161 1
O O12 8 0.0635 0.1906 0.5625 1
O O13 8 0.1031 0.3055 0.0188 1
O O14 8 0.1086 0.3024 0.7723 1
O O15 8 0.2280 0.3074 0.8957 1
O O16 8 0.2281 0.3110 0.6448 1
O O17 4 0.0391 0.5000 0.6492 1
O O18 4 0.0451 0.5000 0.8974 1
O O19 4 0.1269 0.0000 0.6915 1
O O20 4 0.1273 0.0000 0.4400 1
O O21 4 0.1651 0.5000 0.4400 1
O O22 4 0.2035 0.0000 0.9765 1
O O23 4 0.2128 0.0000 0.2314 1
] | 0.549 | 0.026 | 0.2179 | 0.0325 |
MP | NaTaO3 | data_[Na8Ta8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4441]
_cell_length_b [7.4450]
_cell_length_c [12.6781]
_cell_angle_alpha [105.7384]
_cell_angle_beta [90.7453]
_cell_angle_gamma [118.8689]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaTaO3]
_chemical_formula_sum '[Na8 Ta8 O24]'
_cell_volume [583.5491]
_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 1 0.0081 0.4925 0.0259 1
Na Na1 1 0.2665 0.0298 0.2273 1
Na Na2 1 0.2702 0.5207 0.7458 1
Na Na3 1 0.4841 0.0117 0.5234 1
Na Na4 1 0.5101 0.5107 0.4861 1
Na Na5 1 0.7411 0.9915 0.7722 1
Na Na6 1 0.7444 0.4875 0.2471 1
Na Na7 1 0.7493 0.5295 0.7629 1
Ta Ta8 1 0.2409 0.0009 0.7531 1
Ta Ta9 1 0.3004 0.5976 0.3002 1
Ta Ta10 1 0.5010 0.4987 0.9945 1
Ta Ta11 1 0.5056 0.9997 0.9961 1
Ta Ta12 1 0.7497 0.9989 0.2532 1
Ta Ta13 1 0.9541 0.9838 0.5146 1
Ta Ta14 1 0.9584 0.4832 0.5124 1
Ta Ta15 1 0.9967 0.9958 0.0014 1
O O16 1 0.0047 0.9287 0.8201 1
O O17 1 0.0637 0.2972 0.5475 1
O O18 1 0.0866 0.5627 0.2058 1
O O19 1 0.1403 0.7033 0.6535 1
O O20 1 0.2052 0.0629 0.6137 1
O O21 1 0.2174 0.2928 0.0077 1
O O22 1 0.2193 0.9285 0.0183 1
O O23 1 0.2415 0.6325 0.4451 1
O O24 1 0.3991 0.4053 0.2910 1
O O25 1 0.4080 0.6834 0.9488 1
O O26 1 0.4185 0.3163 0.8206 1
O O27 1 0.4341 0.9531 0.8264 1
O O28 1 0.5053 0.8995 0.3324 1
O O29 1 0.5853 0.6813 0.1487 1
O O30 1 0.5909 0.0589 0.1515 1
O O31 1 0.5980 0.3088 0.0210 1
O O32 1 0.7112 0.3783 0.5716 1
O O33 1 0.7274 0.9260 0.5863 1
O O34 1 0.7880 0.0669 0.9615 1
O O35 1 0.7881 0.6826 0.9566 1
O O36 1 0.8542 0.2836 0.3545 1
O O37 1 0.8951 0.6837 0.4670 1
O O38 1 0.9056 0.9424 0.3551 1
O O39 1 0.9631 0.0448 0.1542 1
] | 3.407 | 0.096 | 0.5787 | 0.09 |
MP | Li9V14O35 | data_[Li18V28O70]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [15.0074]
_cell_length_b [4.8269]
_cell_length_c [20.7524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li9V14O35]
_chemical_formula_sum '[Li18 V28 O70]'
_cell_volume [1428.6625]
_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 0.1367 0.3486 0.9250 1
Li Li1 4 0.2215 0.3663 0.6991 1
Li Li2 4 0.3506 0.3621 0.8873 1
Li Li3 4 0.4265 0.3564 0.6457 1
Li Li4 2 0.0000 0.3903 0.7500 1
V V5 4 0.0664 0.0780 0.1527 1
V V6 4 0.0916 0.1247 0.5188 1
V V7 4 0.1449 0.0689 0.3167 1
V V8 4 0.2779 0.1044 0.1082 1
V V9 4 0.3012 0.1071 0.4746 1
V V10 4 0.4006 0.1598 0.2688 1
V V11 4 0.4894 0.1045 0.0671 1
O O12 4 0.0088 0.0443 0.9412 1
O O13 4 0.0398 0.0755 0.8235 1
O O14 4 0.0714 0.4213 0.1602 1
O O15 4 0.1007 0.4553 0.5018 1
O O16 4 0.1308 0.4131 0.3202 1
O O17 4 0.1542 0.0500 0.7384 1
O O18 4 0.1632 0.0576 0.6147 1
O O19 4 0.2029 0.0437 0.0089 1
O O20 4 0.2390 0.0586 0.8849 1
O O21 4 0.2918 0.4448 0.4575 1
O O22 4 0.2945 0.4409 0.1273 1
O O23 4 0.3259 0.3963 0.2819 1
O O24 4 0.3484 0.0567 0.6993 1
O O25 4 0.3732 0.0565 0.5736 1
O O26 4 0.4169 0.0585 0.9682 1
O O27 4 0.4467 0.0549 0.8399 1
O O28 4 0.4981 0.4413 0.4131 1
O O29 2 0.5000 0.3379 0.2500 1
] | 0.507 | 0.073 | 0.2069 | 0.0729 |
MP | Mn6OF11 | data_[Mn12O2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P-1]
_cell_length_a [4.9617]
_cell_length_b [5.8910]
_cell_length_c [16.2357]
_cell_angle_alpha [90.2590]
_cell_angle_beta [90.3327]
_cell_angle_gamma [90.8265]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn6OF11]
_chemical_formula_sum '[Mn12 O2 F22]'
_cell_volume [474.4938]
_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 0.0060 0.8329 0.2521 1
Mn Mn1 2 0.0069 0.8285 0.9154 1
Mn Mn2 2 0.0281 0.1834 0.4162 1
Mn Mn3 2 0.4876 0.3316 0.2567 1
Mn Mn4 2 0.4906 0.6476 0.4147 1
Mn Mn5 2 0.4976 0.6673 0.0845 1
O O6 2 0.2925 0.4107 0.3657 1
F F7 2 0.2106 0.8833 0.6918 1
F F8 2 0.2265 0.1088 0.8578 1
F F9 2 0.2293 0.8950 0.0266 1
F F10 2 0.2331 0.1047 0.1932 1
F F11 2 0.2398 0.1248 0.5334 1
F F12 2 0.2425 0.8972 0.3634 1
F F13 2 0.2656 0.6058 0.1932 1
F F14 2 0.2667 0.3945 0.0248 1
F F15 2 0.2704 0.6154 0.5216 1
F F16 2 0.2713 0.3798 0.6874 1
F F17 2 0.2808 0.6106 0.8540 1
] | 0.413 | 0.041 | 0.1805 | 0.0465 |
MP | InSb2S4Cl | data_[In4Sb8S16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.2360]
_cell_length_b [3.8922]
_cell_length_c [11.8277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InSb2S4Cl]
_chemical_formula_sum '[In4 Sb8 S16 Cl4]'
_cell_volume [817.4459]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.1635 0.0000 0.4386 1
Sb Sb1 4 0.0491 0.5000 0.7793 1
Sb Sb2 4 0.2031 0.0000 0.0938 1
S S3 4 0.0361 0.0000 0.2207 1
S S4 4 0.0992 0.5000 0.0186 1
S S5 4 0.1821 0.0000 0.8673 1
S S6 4 0.2126 0.5000 0.3488 1
Cl Cl7 4 0.1046 0.5000 0.5251 1
] | 1.552 | 0.0 | 0.4007 | 0.0 |
MP | SrH4Ir(OF3)2 | data_[Sr4H16Ir4O8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6144]
_cell_length_b [10.1969]
_cell_length_c [11.7698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrH4Ir(OF3)2]
_chemical_formula_sum '[Sr4 H16 Ir4 O8 F24]'
_cell_volume [745.4159]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2522 0.7081 0.0475 1
Ir Ir1 4 0.1579 0.0386 0.2388 1
H H2 4 0.2881 0.1901 0.9573 1
H H3 4 0.3395 0.5234 0.3494 1
H H4 4 0.3960 0.2197 0.5719 1
H H5 4 0.4365 0.5666 0.3655 1
O O6 4 0.0749 0.0334 0.5394 1
O O7 4 0.4167 0.2401 0.0018 1
F F8 4 0.0102 0.1541 0.3171 1
F F9 4 0.0191 0.1418 0.0877 1
F F10 4 0.0717 0.0863 0.7989 1
F F11 4 0.2961 0.5841 0.6602 1
F F12 4 0.3067 0.5631 0.8883 1
F F13 4 0.4053 0.1566 0.2743 1
] | 0.023 | 0.361 | 0.0205 | 0.2375 |
MP | NaIn(IO3)4 | data_[Na2In2I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3155]
_cell_length_b [5.0845]
_cell_length_c [15.8392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaIn(IO3)4]
_chemical_formula_sum '[Na2 In2 I8 O24]'
_cell_volume [577.9027]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.5000 0.0000 0.5000 1
In In1 2 0.0000 0.0000 0.5000 1
I I2 4 0.1811 0.5078 0.3627 1
I I3 4 0.3329 0.0941 0.1637 1
O O4 4 0.0027 0.2084 0.8964 1
O O5 4 0.1692 0.1978 0.2315 1
O O6 4 0.1987 0.7396 0.9497 1
O O7 4 0.2557 0.1722 0.5728 1
O O8 4 0.3975 0.1539 0.9088 1
O O9 4 0.4511 0.7266 0.7933 1
] | 3.022 | 0.0 | 0.55 | 0.0 |
MP | Sb2C6(Br3N)3 | data_[Sb4C12Br18N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.8487]
_cell_length_b [8.6837]
_cell_length_c [13.9838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Sb2C6(Br3N)3]
_chemical_formula_sum '[Sb4 C12 Br18 N6]'
_cell_volume [1312.5353]
_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 2 0.1267 0.5565 0.0808 1
Sb Sb1 2 0.1599 0.9227 0.5893 1
C C2 2 0.0607 0.4140 0.7260 1
C C3 2 0.1623 0.9774 0.2537 1
C C4 2 0.2727 0.0217 0.9452 1
C C5 2 0.2798 0.4815 0.4513 1
C C6 2 0.3760 0.3015 0.3381 1
C C7 2 0.3966 0.1978 0.8475 1
Br Br8 2 0.0074 0.2442 0.4928 1
Br Br9 2 0.0103 0.5104 0.2464 1
Br Br10 2 0.0381 0.2648 0.0057 1
Br Br11 2 0.2486 0.8368 0.1735 1
Br Br12 2 0.2870 0.7252 0.6877 1
Br Br13 2 0.3005 0.9338 0.4446 1
Br Br14 2 0.3098 0.5739 0.9684 1
Br Br15 2 0.3483 0.3414 0.2027 1
Br Br16 2 0.3604 0.1968 0.7116 1
N N17 2 0.0471 0.9317 0.2605 1
N N18 2 0.3195 0.4048 0.3884 1
N N19 2 0.3248 0.0993 0.8893 1
] | 0.711 | 0.757 | 0.2567 | 0.3849 |
MP | Nb3ICl6 | data_[Nb24I8Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.8917]
_cell_length_b [12.8917]
_cell_length_c [12.8917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Nb3ICl6]
_chemical_formula_sum '[Nb24 I8 Cl48]'
_cell_volume [2142.5296]
_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
[
Nb Nb0 24 0.0426 0.1429 0.5591 1
I I1 8 0.1299 0.1299 0.1299 1
Cl Cl2 24 0.0205 0.6181 0.7610 1
Cl Cl3 24 0.0988 0.6210 0.2173 1
] | 1.073 | 0.0 | 0.3278 | 0.0 |
MP | K2TiPCO7 | data_[K4Ti2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7316]
_cell_length_b [6.8368]
_cell_length_c [9.6898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2TiPCO7]
_chemical_formula_sum '[K4 Ti2 P2 C2 O14]'
_cell_volume [379.6538]
_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 0.2474 0.5171 0.2361 1
Ti Ti1 2 0.2267 0.7500 0.6363 1
P P2 2 0.2766 0.2500 0.5644 1
C C3 2 0.2716 0.7500 0.8982 1
O O4 4 0.2415 0.0634 0.6515 1
O O5 2 0.0699 0.7500 0.8303 1
O O6 2 0.1054 0.2500 0.4370 1
O O7 2 0.2906 0.7500 0.0274 1
O O8 2 0.4496 0.7500 0.8135 1
O O9 2 0.4671 0.7500 0.4920 1
] | 0.135 | 0.112 | 0.0808 | 0.1012 |
MP | Ba2Cr7O14 | data_[Ba6Cr21O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8873]
_cell_length_b [5.8873]
_cell_length_c [28.0721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Cr7O14]
_chemical_formula_sum '[Ba6 Cr21 O42]'
_cell_volume [842.6251]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2891 1
Cr Cr1 9 0.0000 0.5000 0.5000 1
Cr Cr2 6 0.0000 0.0000 0.0621 1
Cr Cr3 6 0.0000 0.0000 0.4274 1
O O4 18 0.0083 0.5041 0.2850 1
O O5 18 0.0150 0.5075 0.8719 1
O O6 6 0.0000 0.0000 0.1293 1
] | 0.063 | 0.045 | 0.0451 | 0.0501 |
MP | Nb4P2S21 | data_[Nb16P8S84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [27.0863]
_cell_length_b [7.7993]
_cell_length_c [13.1940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4286]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Nb4P2S21]
_chemical_formula_sum '[Nb16 P8 S84]'
_cell_volume [2721.9700]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.1414 0.5629 0.4701 1
Nb Nb1 4 0.1417 0.4382 0.9702 1
Nb Nb2 4 0.1419 0.4393 0.6785 1
Nb Nb3 4 0.1422 0.5594 0.1786 1
P P4 4 0.1088 0.8813 0.3085 1
P P5 4 0.1090 0.1186 0.8097 1
S S6 4 0.0027 0.0010 0.1574 1
S S7 4 0.0547 0.0891 0.2846 1
S S8 4 0.0549 0.9095 0.7786 1
S S9 4 0.0734 0.6204 0.5713 1
S S10 4 0.0737 0.3795 0.0715 1
S S11 4 0.0742 0.3548 0.7938 1
S S12 4 0.0743 0.6447 0.2933 1
S S13 4 0.0745 0.3751 0.5173 1
S S14 4 0.0747 0.6246 0.0171 1
S S15 4 0.1462 0.1051 0.9594 1
S S16 4 0.1466 0.8995 0.4576 1
S S17 4 0.1493 0.8914 0.1965 1
S S18 4 0.1501 0.1044 0.6990 1
S S19 4 0.1585 0.6518 0.8325 1
S S20 4 0.1586 0.3482 0.3325 1
S S21 4 0.2074 0.5519 0.3536 1
S S22 4 0.2074 0.4485 0.8530 1
S S23 4 0.2086 0.6278 0.6272 1
S S24 4 0.2091 0.3723 0.1271 1
S S25 4 0.2093 0.3805 0.5808 1
S S26 4 0.2097 0.6198 0.0812 1
] | 1.192 | 0.0 | 0.3478 | 0.0 |
MP | Ta3Se12I | data_[Ta12Se48I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [9.7192]
_cell_length_b [9.7192]
_cell_length_c [19.3626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Ta3Se12I]
_chemical_formula_sum '[Ta12 Se48 I4]'
_cell_volume [1829.0442]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.0000 0.5000 0.0792 1
Ta Ta1 4 0.0000 0.5000 0.2500 1
Se Se2 16 0.0485 0.7099 0.3285 1
Se Se3 16 0.1231 0.3159 0.1601 1
Se Se4 8 0.0193 0.2782 0.5000 1
Se Se5 8 0.1059 0.6968 0.0000 1
I I6 4 0.0000 0.0000 0.1302 1
] | 0.18 | 0.0 | 0.1001 | 0.0 |
MP | Ba2Ge5Ir4 | data_[Ba8Ge20Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.4536]
_cell_length_b [6.8801]
_cell_length_c [11.7388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba2Ge5Ir4]
_chemical_formula_sum '[Ba8 Ge20 Ir16]'
_cell_volume [925.0372]
_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 0.2020 0.0000 0.0000 1
Ge Ge1 8 0.0000 0.3409 0.0714 1
Ge Ge2 8 0.1913 0.3018 0.7500 1
Ge Ge3 4 0.0000 0.0219 0.2500 1
Ir Ir4 8 0.0000 0.3057 0.6350 1
Ir Ir5 8 0.1216 0.3531 0.2500 1
] | 0.201 | 0.0 | 0.1086 | 0.0 |
MP | AgClO4 | data_[Ag2Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9662]
_cell_length_b [5.5330]
_cell_length_c [6.6475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8801]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AgClO4]
_chemical_formula_sum '[Ag2 Cl2 O8]'
_cell_volume [170.6648]
_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
[
Ag Ag0 2 0.2878 0.2500 0.2511 1
Cl Cl1 2 0.1725 0.2500 0.7314 1
O O2 4 0.1812 0.0344 0.8638 1
O O3 2 0.0859 0.7500 0.4589 1
O O4 2 0.4289 0.2500 0.6660 1
] | 2.848 | 0.044 | 0.5359 | 0.0492 |
MP | Li3VOF4 | data_[Li24V8O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6807]
_cell_length_b [10.2207]
_cell_length_c [10.7793]
_cell_angle_alpha [90.5202]
_cell_angle_beta [109.1142]
_cell_angle_gamma [90.6401]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3VOF4]
_chemical_formula_sum '[Li24 V8 O8 F32]'
_cell_volume [799.4167]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0918 0.0636 0.6620 1
Li Li1 1 0.0980 0.4417 0.6497 1
Li Li2 1 0.1100 0.7793 0.8662 1
Li Li3 1 0.1556 0.9469 0.0961 1
Li Li4 1 0.1557 0.5734 0.1028 1
Li Li5 1 0.1867 0.3919 0.9117 1
Li Li6 1 0.3466 0.0560 0.4041 1
Li Li7 1 0.3574 0.4436 0.4162 1
Li Li8 1 0.3813 0.7538 0.6187 1
Li Li9 1 0.3878 0.2248 0.6285 1
Li Li10 1 0.4073 0.9464 0.8422 1
Li Li11 1 0.4137 0.5725 0.8403 1
Li Li12 1 0.5886 0.4356 0.1552 1
Li Li13 1 0.5927 0.0529 0.1584 1
Li Li14 1 0.6146 0.7510 0.3745 1
Li Li15 1 0.6358 0.2680 0.3837 1
Li Li16 1 0.6652 0.5627 0.5944 1
Li Li17 1 0.6731 0.9541 0.6012 1
Li Li18 1 0.8384 0.4399 0.9093 1
Li Li19 1 0.8490 0.0603 0.9037 1
Li Li20 1 0.8663 0.7515 0.1222 1
Li Li21 1 0.8753 0.2307 0.1286 1
Li Li22 1 0.8939 0.5538 0.3381 1
Li Li23 1 0.9010 0.9428 0.3422 1
V V24 1 0.0087 0.2488 0.4045 1
V V25 1 0.2429 0.7518 0.3468 1
V V26 1 0.2514 0.2528 0.1524 1
V V27 1 0.4889 0.7417 0.0936 1
V V28 1 0.5058 0.2540 0.9033 1
V V29 1 0.7433 0.7483 0.8451 1
V V30 1 0.7638 0.2526 0.6586 1
V V31 1 0.9968 0.7505 0.5967 1
O O32 1 0.1270 0.7543 0.4766 1
O O33 1 0.1273 0.2502 0.2774 1
O O34 1 0.3578 0.7440 0.2158 1
O O35 1 0.3788 0.2654 0.0278 1
O O36 1 0.6139 0.7416 0.9678 1
O O37 1 0.6398 0.2566 0.7836 1
O O38 1 0.8656 0.7494 0.7181 1
O O39 1 0.8923 0.2502 0.5349 1
F F40 1 0.0528 0.6140 0.2411 1
F F41 1 0.0561 0.1214 0.0451 1
F F42 1 0.0636 0.8912 0.2406 1
F F43 1 0.0746 0.3934 0.0459 1
F F44 1 0.1768 0.8843 0.7164 1
F F45 1 0.1818 0.1047 0.5070 1
F F46 1 0.1846 0.6236 0.7112 1
F F47 1 0.1953 0.3880 0.5120 1
F F48 1 0.3149 0.8869 0.9885 1
F F49 1 0.3205 0.5861 0.9923 1
F F50 1 0.3265 0.3923 0.7941 1
F F51 1 0.3280 0.1221 0.7805 1
F F52 1 0.4226 0.1047 0.2509 1
F F53 1 0.4363 0.3893 0.2681 1
F F54 1 0.4391 0.6251 0.4593 1
F F55 1 0.4411 0.8818 0.4572 1
F F56 1 0.5574 0.1299 0.5390 1
F F57 1 0.5614 0.8867 0.7377 1
F F58 1 0.5660 0.6080 0.7340 1
F F59 1 0.5866 0.3866 0.5421 1
F F60 1 0.6723 0.1059 0.0077 1
F F61 1 0.6753 0.6160 0.2104 1
F F62 1 0.6793 0.8762 0.2056 1
F F63 1 0.6951 0.3870 0.0187 1
F F64 1 0.8105 0.3756 0.2969 1
F F65 1 0.8140 0.8857 0.4851 1
F F66 1 0.8149 0.1183 0.2889 1
F F67 1 0.8235 0.6058 0.4889 1
F F68 1 0.8901 0.0786 0.7355 1
F F69 1 0.9341 0.6227 0.9598 1
F F70 1 0.9344 0.8805 0.9591 1
F F71 1 0.9449 0.4010 0.7656 1
] | 1.564 | 0.1 | 0.4023 | 0.0929 |
MP | Li32Mn3Cr13O48 | data_[Li32Mn3Cr13O48]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0158]
_cell_length_b [8.7176]
_cell_length_c [19.4528]
_cell_angle_alpha [81.9312]
_cell_angle_beta [85.3729]
_cell_angle_gamma [89.5746]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li32Mn3Cr13O48]
_chemical_formula_sum '[Li32 Mn3 Cr13 O48]'
_cell_volume [839.4151]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0004 0.4987 0.7497 1
Li Li1 1 0.0037 0.8312 0.7497 1
Li Li2 1 0.0105 0.8322 0.2496 1
Li Li3 1 0.1255 0.6238 0.8749 1
Li Li4 1 0.1263 0.6259 0.3750 1
Li Li5 1 0.2415 0.4187 0.0000 1
Li Li6 1 0.2441 0.4199 0.4997 1
Li Li7 1 0.2455 0.7503 0.5000 1
Li Li8 1 0.2517 0.7503 0.9994 1
Li Li9 1 0.2605 0.0811 0.0001 1
Li Li10 1 0.2609 0.0802 0.5004 1
Li Li11 1 0.3766 0.8770 0.1250 1
Li Li12 1 0.3769 0.8767 0.6251 1
Li Li13 1 0.4917 0.6695 0.2506 1
Li Li14 1 0.4958 0.6693 0.7498 1
Li Li15 1 0.4994 0.9999 0.7501 1
Li Li16 1 0.5008 0.9995 0.2499 1
Li Li17 1 0.5093 0.3307 0.2503 1
Li Li18 1 0.5105 0.3317 0.7500 1
Li Li19 1 0.6252 0.1249 0.3750 1
Li Li20 1 0.6253 0.1252 0.8749 1
Li Li21 1 0.7405 0.9203 0.5000 1
Li Li22 1 0.7417 0.9218 0.9994 1
Li Li23 1 0.7490 0.2497 0.0002 1
Li Li24 1 0.7506 0.2489 0.5001 1
Li Li25 1 0.7558 0.5792 0.9999 1
Li Li26 1 0.7564 0.5797 0.5002 1
Li Li27 1 0.8744 0.3736 0.1248 1
Li Li28 1 0.8757 0.3751 0.6247 1
Li Li29 1 0.9890 0.1677 0.2503 1
Li Li30 1 0.9900 0.1693 0.7501 1
Li Li31 1 0.9974 0.4993 0.2507 1
Mn Mn32 1 0.6238 0.7919 0.8756 1
Mn Mn33 1 0.6251 0.4581 0.3748 1
Mn Mn34 1 0.8719 0.7073 0.6257 1
Cr Cr35 1 0.1177 0.9551 0.8755 1
Cr Cr36 1 0.1191 0.9620 0.3753 1
Cr Cr37 1 0.1313 0.2879 0.8743 1
Cr Cr38 1 0.1326 0.2942 0.3745 1
Cr Cr39 1 0.3731 0.2132 0.1246 1
Cr Cr40 1 0.3747 0.5481 0.1246 1
Cr Cr41 1 0.3752 0.2132 0.6244 1
Cr Cr42 1 0.3752 0.5464 0.6249 1
Cr Cr43 1 0.6254 0.4627 0.8748 1
Cr Cr44 1 0.6279 0.7875 0.3753 1
Cr Cr45 1 0.8703 0.7023 0.1262 1
Cr Cr46 1 0.8805 0.0380 0.6250 1
Cr Cr47 1 0.8817 0.0379 0.1248 1
O O48 1 0.0319 0.8927 0.0696 1
O O49 1 0.0338 0.8922 0.5694 1
O O50 1 0.0637 0.5773 0.0673 1
O O51 1 0.0674 0.5731 0.5678 1
O O52 1 0.0805 0.2142 0.5684 1
O O53 1 0.0812 0.2153 0.0683 1
O O54 1 0.1701 0.0361 0.6813 1
O O55 1 0.1709 0.0357 0.1812 1
O O56 1 0.1761 0.6773 0.6821 1
O O57 1 0.1841 0.6740 0.1832 1
O O58 1 0.2171 0.3586 0.1803 1
O O59 1 0.2195 0.3594 0.6808 1
O O60 1 0.2814 0.1480 0.3186 1
O O61 1 0.2825 0.1434 0.8189 1
O O62 1 0.3230 0.8238 0.8184 1
O O63 1 0.3242 0.4664 0.3186 1
O O64 1 0.3271 0.8234 0.3178 1
O O65 1 0.3306 0.4650 0.8185 1
O O66 1 0.4216 0.2871 0.9310 1
O O67 1 0.4240 0.9260 0.4322 1
O O68 1 0.4317 0.2861 0.4304 1
O O69 1 0.4321 0.9277 0.9323 1
O O70 1 0.4612 0.6032 0.4312 1
O O71 1 0.4621 0.6094 0.9311 1
O O72 1 0.5336 0.3950 0.5688 1
O O73 1 0.5354 0.3967 0.0692 1
O O74 1 0.5612 0.7113 0.0688 1
O O75 1 0.5708 0.7128 0.5694 1
O O76 1 0.5758 0.0723 0.0674 1
O O77 1 0.5768 0.0716 0.5674 1
O O78 1 0.6733 0.1749 0.6819 1
O O79 1 0.6743 0.1757 0.1820 1
O O80 1 0.6843 0.5355 0.6811 1
O O81 1 0.6870 0.5372 0.1817 1
O O82 1 0.7097 0.8533 0.6814 1
O O83 1 0.7143 0.8525 0.1811 1
O O84 1 0.7861 0.6419 0.3193 1
O O85 1 0.7874 0.6451 0.8195 1
O O86 1 0.8175 0.9635 0.8193 1
O O87 1 0.8186 0.3222 0.3178 1
O O88 1 0.8278 0.3229 0.8175 1
O O89 1 0.8302 0.9641 0.3186 1
O O90 1 0.9186 0.7851 0.4315 1
O O91 1 0.9213 0.4259 0.9322 1
O O92 1 0.9262 0.7843 0.9313 1
O O93 1 0.9269 0.4259 0.4316 1
O O94 1 0.9678 0.1055 0.4311 1
O O95 1 0.9691 0.1024 0.9313 1
] | 0.978 | 0.029 | 0.3108 | 0.0354 |
MP | Fe2OF3 | data_[Fe16O8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/m]
_cell_length_a [9.7301]
_cell_length_b [6.2222]
_cell_length_c [10.7259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe2OF3]
_chemical_formula_sum '[Fe16 O8 F24]'
_cell_volume [586.9820]
_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
[
Fe Fe0 8 0.1233 0.2556 0.2499 1
Fe Fe1 4 0.2379 0.0000 0.0199 1
Fe Fe2 2 0.0000 0.0000 0.5000 1
Fe Fe3 2 0.0000 0.5000 0.5000 1
O O4 4 0.0793 0.5000 0.3402 1
O O5 4 0.1639 0.0000 0.1659 1
F F6 8 0.0962 0.2525 0.8965 1
F F7 8 0.1565 0.2455 0.6044 1
F F8 4 0.0733 0.0000 0.3515 1
F F9 4 0.1773 0.5000 0.1453 1
] | 1.341 | 0.091 | 0.3709 | 0.0864 |
MP | SbH12C2N6F5 | data_[Sb4H48C8N24F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0039]
_cell_length_b [8.5119]
_cell_length_c [9.7761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2128]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SbH12C2N6F5]
_chemical_formula_sum '[Sb4 H48 C8 N24 F20]'
_cell_volume [1138.9619]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1543 0.5000 0.1379 1
H H1 8 0.0239 0.2378 0.8056 1
H H2 8 0.1087 0.1049 0.2298 1
H H3 8 0.1282 0.1391 0.8302 1
H H4 8 0.1475 0.3612 0.4517 1
H H5 8 0.1827 0.2610 0.6300 1
H H6 8 0.2300 0.3955 0.8633 1
C C7 4 0.0143 0.0000 0.8016 1
C C8 4 0.1804 0.5000 0.6459 1
N N9 8 0.0593 0.1361 0.8128 1
N N10 8 0.1628 0.3636 0.5671 1
N N11 4 0.0754 0.0000 0.2205 1
N N12 4 0.2158 0.5000 0.8037 1
F F13 8 0.1007 0.3288 0.2313 1
F F14 8 0.2499 0.1696 0.8672 1
F F15 4 0.2405 0.0000 0.6366 1
] | 4.952 | 0.0 | 0.6707 | 0.0 |
MP | B2AsP | data_[B2As1P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.3087]
_cell_length_b [3.3087]
_cell_length_c [4.6846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [B2AsP]
_chemical_formula_sum '[B2 As1 P1]'
_cell_volume [51.2841]
_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
[
B B0 2 0.0000 0.5000 0.2362 1
As As1 1 0.5000 0.5000 0.5000 1
P P2 1 0.0000 0.0000 0.0000 1
] | 1.062 | 0.068 | 0.3259 | 0.069 |
MP | LiVPO4 | data_[Li4V4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7408]
_cell_length_b [5.8085]
_cell_length_c [8.1608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiVPO4]
_chemical_formula_sum '[Li4 V4 P4 O16]'
_cell_volume [272.1231]
_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 0.7500 1
V V1 4 0.0000 0.0000 0.0000 1
P P2 4 0.0000 0.2500 0.3699 1
O O3 8 0.0000 0.0279 0.2633 1
O O4 8 0.2210 0.2500 0.4851 1
] | 2.026 | 0.071 | 0.458 | 0.0714 |
MP | Fe(O2F)2 | data_[Fe4O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pca2_1]
_cell_length_a [12.4258]
_cell_length_b [5.4076]
_cell_length_c [6.9184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Fe(O2F)2]
_chemical_formula_sum '[Fe4 O16 F8]'
_cell_volume [464.8713]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1623 0.2343 0.1641 1
O O1 4 0.0674 0.6153 0.6363 1
O O2 4 0.1070 0.6030 0.4744 1
O O3 4 0.1689 0.0652 0.9137 1
O O4 4 0.1906 0.2092 0.7638 1
F F5 4 0.0805 0.0941 0.3471 1
F F6 4 0.1554 0.5521 0.0875 1
] | 0.233 | 0.282 | 0.1209 | 0.1999 |
MP | RuS3Cl8 | data_[Ru2S6Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1831]
_cell_length_b [8.4055]
_cell_length_c [11.2133]
_cell_angle_alpha [104.2539]
_cell_angle_beta [98.8739]
_cell_angle_gamma [108.6948]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RuS3Cl8]
_chemical_formula_sum '[Ru2 S6 Cl16]'
_cell_volume [684.8791]
_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
[
Ru Ru0 2 0.1145 0.1536 0.1675 1
S S1 2 0.0315 0.3618 0.2815 1
S S2 2 0.3161 0.3307 0.0912 1
S S3 2 0.3249 0.1915 0.3363 1
Cl Cl4 2 0.0341 0.5506 0.1927 1
Cl Cl5 2 0.1080 0.8758 0.0265 1
Cl Cl6 2 0.1318 0.0290 0.7732 1
Cl Cl7 2 0.2149 0.5245 0.4544 1
Cl Cl8 2 0.2260 0.0872 0.4722 1
Cl Cl9 2 0.4722 0.0402 0.2858 1
Cl Cl10 2 0.4894 0.5557 0.2380 1
Cl Cl11 2 0.4947 0.7683 0.9597 1
] | 1.86 | 0.0 | 0.4392 | 0.0 |
MP | Na4TiO4 | data_[Na16Ti4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.8184]
_cell_length_b [8.6863]
_cell_length_c [6.7933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na4TiO4]
_chemical_formula_sum '[Na16 Ti4 O16]'
_cell_volume [520.3612]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1528 0.2872 0.7500 1
Na Na1 8 0.1636 0.0000 0.0000 1
Ti Ti2 4 0.0000 0.3308 0.2500 1
O O3 8 0.0000 0.2080 0.0258 1
O O4 8 0.1777 0.4424 0.2500 1
] | 3.243 | 0.047 | 0.5668 | 0.0518 |
MP | Mn(InTe2)2 | data_[Mn2In4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.3140]
_cell_length_b [6.3140]
_cell_length_c [12.5609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Mn(InTe2)2]
_chemical_formula_sum '[Mn2 In4 Te8]'
_cell_volume [500.7660]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.5000 1
In In1 4 0.0000 0.5000 0.2500 1
Te Te2 8 0.2346 0.7654 0.1106 1
] | 0.042 | 0.004 | 0.0329 | 0.0073 |
MP | TaTiMo2 | data_[Ta2Ti2Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.1722]
_cell_length_b [10.2774]
_cell_length_c [14.9976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TaTiMo2]
_chemical_formula_sum '[Ta2 Ti2 Mo4]'
_cell_volume [1413.7566]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.5000 0.5000 1
Ti Ti1 2 0.0000 0.0000 0.0000 1
Mo Mo2 4 0.2455 0.0000 0.0000 1
] | 0.015 | 4.435 | 0.0146 | 0.9278 |
MP | Cs2KCeI6 | data_[Cs8K4Ce4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [13.0283]
_cell_length_b [13.0283]
_cell_length_c [13.0283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KCeI6]
_chemical_formula_sum '[Cs8 K4 Ce4 I24]'
_cell_volume [2211.3549]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Ce Ce2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2399 1
] | 0.277 | 0.001 | 0.1368 | 0.0024 |
MP | CsMnH4Cl3O2 | data_[Cs4Mn4H16Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [9.1387]
_cell_length_b [7.3838]
_cell_length_c [11.5999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [CsMnH4Cl3O2]
_chemical_formula_sum '[Cs4 Mn4 H16 Cl12 O8]'
_cell_volume [782.7332]
_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 0.2500 0.0000 0.1462 1
Mn Mn1 4 0.0000 0.4678 0.2500 1
H H2 8 0.0224 0.3078 0.9479 1
H H3 8 0.1764 0.2998 0.8846 1
Cl Cl4 8 0.0894 0.2224 0.3908 1
Cl Cl5 4 0.2500 0.5000 0.1505 1
O O6 8 0.0698 0.3147 0.8712 1
] | 3.942 | 0.0 | 0.6142 | 0.0 |
MP | Na4UO5 | data_[Na8U2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [7.6995]
_cell_length_b [7.6995]
_cell_length_c [4.6534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Na4UO5]
_chemical_formula_sum '[Na8 U2 O10]'
_cell_volume [275.8588]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1033 0.3022 0.5000 1
U U1 2 0.0000 0.0000 0.0000 1
O O2 8 0.0751 0.2536 0.0000 1
O O3 2 0.0000 0.0000 0.5000 1
] | 2.145 | 0.0 | 0.4707 | 0.0 |
MP | Li4V2Cr3Sb3O16 | data_[Li4V2Cr3Sb3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0781]
_cell_length_b [6.1716]
_cell_length_c [9.7341]
_cell_angle_alpha [90.4752]
_cell_angle_beta [90.3145]
_cell_angle_gamma [118.9396]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V2Cr3Sb3O16]
_chemical_formula_sum '[Li4 V2 Cr3 Sb3 O16]'
_cell_volume [319.5127]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3215 0.6500 0.9016 1
Li Li1 1 0.6638 0.3317 0.3806 1
Li Li2 1 0.9913 0.0201 0.4917 1
Li Li3 1 0.9930 0.0192 0.0014 1
V V4 1 0.3540 0.6776 0.4818 1
V V5 1 0.6744 0.3173 0.9910 1
Cr Cr6 1 0.1707 0.3388 0.2160 1
Cr Cr7 1 0.6631 0.8296 0.2130 1
Cr Cr8 1 0.8287 0.1680 0.7128 1
Sb Sb9 1 0.1686 0.8302 0.2120 1
Sb Sb10 1 0.3415 0.1715 0.7151 1
Sb Sb11 1 0.8330 0.6638 0.7137 1
O O12 1 0.0032 0.0026 0.3093 1
O O13 1 0.0152 0.0262 0.8160 1
O O14 1 0.0459 0.5298 0.3388 1
O O15 1 0.1712 0.3299 0.6038 1
O O16 1 0.1805 0.8611 0.5936 1
O O17 1 0.3200 0.1502 0.1040 1
O O18 1 0.3309 0.6621 0.1065 1
O O19 1 0.4785 0.9591 0.3352 1
O O20 1 0.4854 0.5277 0.3352 1
O O21 1 0.4926 0.4472 0.8586 1
O O22 1 0.5158 0.0276 0.8340 1
O O23 1 0.6493 0.3023 0.5958 1
O O24 1 0.6746 0.8593 0.5886 1
O O25 1 0.8329 0.1625 0.1081 1
O O26 1 0.8480 0.6835 0.0988 1
O O27 1 0.9521 0.4509 0.8508 1
] | 0.635 | 0.098 | 0.2392 | 0.0914 |
MP | SrCaI4 | data_[Sr1Ca1I4]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.4941]
_cell_length_b [4.6828]
_cell_length_c [8.1438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [SrCaI4]
_chemical_formula_sum '[Sr1 Ca1 I4]'
_cell_volume [285.7938]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Ca Ca1 1 0.0000 0.5000 0.5000 1
I I2 2 0.2352 0.0000 0.3456 1
I I3 2 0.2419 0.5000 0.8203 1
] | 3.801 | 0.0 | 0.6053 | 0.0 |
MP | V2H6C8N2O13 | data_[V8H24C32N8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.8743]
_cell_length_b [9.1940]
_cell_length_c [16.4369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [V2H6C8N2O13]
_chemical_formula_sum '[V8 H24 C32 N8 O52]'
_cell_volume [2277.3482]
_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 0.0458 0.1612 0.8594 1
V V1 4 0.4615 0.3750 0.1443 1
H H2 4 0.0452 0.0155 0.4851 1
H H3 4 0.1447 0.0239 0.4746 1
H H4 4 0.2691 0.1361 0.5159 1
H H5 4 0.2752 0.0298 0.0492 1
H H6 4 0.3372 0.3562 0.5511 1
H H7 4 0.3431 0.3137 0.4606 1
C C8 4 0.0773 0.3084 0.0786 1
C C9 4 0.1205 0.4397 0.0852 1
C C10 4 0.1269 0.3612 0.1586 1
C C11 4 0.1755 0.3402 0.3191 1
C C12 4 0.2990 0.3412 0.8891 1
C C13 4 0.3772 0.1406 0.8381 1
C C14 4 0.3882 0.0563 0.7718 1
C C15 4 0.4489 0.0477 0.8526 1
N N16 4 0.1556 0.3476 0.2428 1
N N17 4 0.3330 0.2401 0.8655 1
O O18 4 0.0023 0.0686 0.5707 1
O O19 4 0.0652 0.1842 0.7470 1
O O20 4 0.0764 0.0058 0.4418 1
O O21 4 0.1026 0.2914 0.9154 1
O O22 4 0.1147 0.0679 0.8004 1
O O23 4 0.2344 0.0488 0.5241 1
O O24 4 0.3285 0.2766 0.5100 1
O O25 4 0.3692 0.4990 0.6506 1
O O26 4 0.3717 0.2283 0.0932 1
O O27 4 0.4239 0.2633 0.3104 1
O O28 4 0.4272 0.3520 0.3764 1
O O29 4 0.4492 0.1616 0.1358 1
O O30 4 0.4499 0.4644 0.7139 1
] | 0.045 | 1.114 | 0.0347 | 0.483 |
MP | VOF | data_[V8O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.2246]
_cell_length_b [4.7140]
_cell_length_c [9.9822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [VOF]
_chemical_formula_sum '[V8 O8 F8]'
_cell_volume [278.5763]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0490 0.5290 0.3576 1
V V1 2 0.1936 0.0039 0.1241 1
V V2 2 0.3160 0.5043 0.8745 1
V V3 2 0.4236 0.9634 0.6083 1
O O4 2 0.0125 0.3194 0.7862 1
O O5 2 0.2350 0.8111 0.7195 1
O O6 2 0.3554 0.6781 0.4633 1
O O7 2 0.3868 0.1906 0.0307 1
F F8 2 0.1103 0.7052 0.9761 1
F F9 2 0.1342 0.2088 0.5206 1
F F10 2 0.2637 0.2947 0.2742 1
F F11 2 0.4878 0.7916 0.2296 1
] | 1.527 | 0.046 | 0.3973 | 0.0509 |
MP | Ba2Tb2Mn4O11 | data_[Ba8Tb8Mn16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [8.2613]
_cell_length_b [15.5669]
_cell_length_c [7.6740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2Tb2Mn4O11]
_chemical_formula_sum '[Ba8 Tb8 Mn16 O44]'
_cell_volume [986.8937]
_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 0.2482 0.2511 0.0000 1
Tb Tb1 8 0.2238 0.4965 0.5000 1
Mn Mn2 8 0.0000 0.1142 0.2500 1
Mn Mn3 8 0.0000 0.3757 0.2500 1
O O4 16 0.2320 0.0995 0.2839 1
O O5 8 0.0000 0.2514 0.2500 1
O O6 8 0.0295 0.3855 0.5000 1
O O7 8 0.0442 0.0912 0.0000 1
O O8 4 0.0000 0.5000 0.2500 1
] | 0.251 | 0.011 | 0.1275 | 0.0164 |
MP | Sr2Hf7O16 | data_[Sr6Hf21O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.4063]
_cell_length_b [6.4063]
_cell_length_c [26.8129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sr2Hf7O16]
_chemical_formula_sum '[Sr6 Hf21 O48]'
_cell_volume [952.9764]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 6 0.0000 0.0000 0.3334 1
Hf Hf1 18 0.0016 0.6310 0.8846 1
Hf Hf2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0075 0.7292 0.9572 1
O O4 18 0.0136 0.7248 0.1368 1
O O5 6 0.0000 0.0000 0.2355 1
O O6 6 0.0000 0.0000 0.4291 1
] | 4.441 | 0.003 | 0.6436 | 0.0058 |
MP | Ba3SrMg2(Si2O7)2 | data_[Ba6Sr2Mg4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.5935]
_cell_length_b [11.7776]
_cell_length_c [5.4168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba3SrMg2(Si2O7)2]
_chemical_formula_sum '[Ba6 Sr2 Mg4 Si8 O28]'
_cell_volume [739.6003]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0004 0.1661 0.5099 1
Ba Ba1 2 0.1626 0.5000 0.4882 1
Sr Sr2 2 0.3316 0.0000 0.4910 1
Mg Mg3 4 0.2508 0.2484 0.0029 1
Si Si4 4 0.4961 0.1349 0.9517 1
Si Si5 2 0.1438 0.0000 0.0503 1
Si Si6 2 0.3641 0.5000 0.0446 1
O O7 4 0.1127 0.3090 0.8278 1
O O8 4 0.1986 0.1124 0.1900 1
O O9 4 0.3091 0.3863 0.1776 1
O O10 4 0.3825 0.1899 0.8121 1
O O11 4 0.4941 0.1353 0.2520 1
O O12 2 0.0037 0.0000 0.1373 1
O O13 2 0.1507 0.0000 0.7500 1
O O14 2 0.3605 0.5000 0.7452 1
O O15 2 0.4948 0.0000 0.8455 1
] | 4.497 | 0.002 | 0.6467 | 0.0042 |
MP | ZnSiO3 | data_[Zn6Si6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.8072]
_cell_length_b [4.8072]
_cell_length_c [14.0094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnSiO3]
_chemical_formula_sum '[Zn6 Si6 O18]'
_cell_volume [280.3759]
_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
[
Zn Zn0 6 0.0000 0.0000 0.3695 1
Si Si1 6 0.0000 0.0000 0.1609 1
O O2 18 0.0087 0.3826 0.4286 1
] | 3.594 | 0.15 | 0.5916 | 0.1261 |
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