Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | Sc2O3 | data_[Sc32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [9.9223]
_cell_length_b [9.9223]
_cell_length_c [9.9223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Sc2O3]
_chemical_formula_sum '[Sc32 O48]'
_cell_volume [976.8831]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 24 0.0000 0.2500 0.2857 1
Sc Sc1 8 0.0000 0.0000 0.0000 1
O O2 48 0.0958 0.6416 0.3694 1
] | 3.824 | 0.6067 |
MP | AlGaO3 | data_[Al8Ga8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [4.9951]
_cell_length_b [8.6250]
_cell_length_c [9.1598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [AlGaO3]
_chemical_formula_sum '[Al8 Ga8 O24]'
_cell_volume [394.6282]
_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
[
Al Al0 4 0.1805 0.4661 0.7903 1
Al Al1 4 0.1897 0.1573 0.5847 1
Ga Ga2 4 0.1825 0.1494 0.9917 1
Ga Ga3 4 0.1863 0.8421 0.8076 1
O O4 4 0.0195 0.6793 0.9347 1
O O5 4 0.0322 0.3360 0.9324 1
O O6 4 0.0379 0.0125 0.4328 1
O O7 4 0.1486 0.8310 0.1700 1
O O8 4 0.1503 0.5080 0.2031 1
O O9 4 0.1687 0.1544 0.1970 1
] | 3.426 | 0.58 |
MP | SiO2 | data_[Si18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [13.1477]
_cell_length_b [13.1477]
_cell_length_c [7.6530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si18 O36]'
_cell_volume [1145.6746]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 12 0.4284 0.0952 0.2971 1
Si Si1 6 0.2431 0.0010 0.0000 1
O O2 12 0.3178 0.0094 0.1746 1
O O3 6 0.3912 0.0578 0.5000 1
O O4 6 0.4639 0.2319 0.2668 1
O O5 6 0.5406 0.0812 0.2453 1
O O6 3 0.1244 0.2488 0.0000 1
O O7 3 0.2104 0.1052 0.0000 1
] | 5.737 | 0.7077 |
MP | Mg14AlNiO16 | data_[Mg14Al1Ni1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.2229]
_cell_length_b [8.4407]
_cell_length_c [8.6104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mg14AlNiO16]
_chemical_formula_sum '[Mg14 Al1 Ni1 O16]'
_cell_volume [306.9107]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2468 0.2544 1
Mg Mg1 2 0.5000 0.0000 0.2552 1
Mg Mg2 2 0.5000 0.2460 0.5000 1
Mg Mg3 2 0.5000 0.2499 0.0000 1
Mg Mg4 2 0.5000 0.5000 0.2521 1
Mg Mg5 1 0.0000 0.5000 0.0000 1
Mg Mg6 1 0.0000 0.5000 0.5000 1
Al Al7 1 0.0000 0.0000 0.0000 1
Ni Ni8 1 0.0000 0.0000 0.5000 1
O O9 4 0.5000 0.2485 0.2494 1
O O10 2 0.0000 0.0000 0.2124 1
O O11 2 0.0000 0.2392 0.0000 1
O O12 2 0.0000 0.2567 0.5000 1
O O13 2 0.0000 0.5000 0.2459 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 1.63 | 0.411 |
MP | H2Pd(S2O7)2 | data_[H4Pd2S8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5508]
_cell_length_b [7.0137]
_cell_length_c [9.5252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2Pd(S2O7)2]
_chemical_formula_sum '[H4 Pd2 S8 O28]'
_cell_volume [563.4899]
_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
[
H H0 4 0.4624 0.2094 0.5581 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
S S2 4 0.1997 0.6777 0.8842 1
S S3 4 0.2716 0.1383 0.6088 1
O O4 4 0.0699 0.6717 0.7220 1
O O5 4 0.1469 0.0096 0.4634 1
O O6 4 0.1677 0.2346 0.1370 1
O O7 4 0.1933 0.6563 0.4738 1
O O8 4 0.3544 0.2406 0.0336 1
O O9 4 0.3563 0.6323 0.9066 1
O O10 4 0.3789 0.0216 0.7371 1
] | 1.021 | 0.3187 |
MP | Ag8GeS6 | data_[Ag32Ge4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [15.3132]
_cell_length_b [7.6262]
_cell_length_c [10.7432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ag8GeS6]
_chemical_formula_sum '[Ag32 Ge4 S24]'
_cell_volume [1254.5993]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0165 0.0165 0.6118 1
Ag Ag1 4 0.0631 0.2338 0.8356 1
Ag Ag2 4 0.0664 0.5665 0.5221 1
Ag Ag3 4 0.0876 0.6109 0.1904 1
Ag Ag4 4 0.1295 0.2705 0.3699 1
Ag Ag5 4 0.2284 0.0051 0.5950 1
Ag Ag6 4 0.2290 0.8791 0.1912 1
Ag Ag7 4 0.2394 0.6263 0.4056 1
Ge Ge8 4 0.1238 0.7338 0.8504 1
S S9 4 0.0052 0.7307 0.7278 1
S S10 4 0.1122 0.8127 0.3679 1
S S11 4 0.1208 0.4969 0.9751 1
S S12 4 0.1237 0.2654 0.6056 1
S S13 4 0.1268 0.9736 0.9738 1
S S14 4 0.2419 0.7256 0.7278 1
] | 0.61 | 0.2332 |
MP | Cs2InSbCl6 | data_[Cs8In4Sb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3421]
_cell_length_b [11.3421]
_cell_length_c [11.3421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2InSbCl6]
_chemical_formula_sum '[Cs8 In4 Sb4 Cl24]'
_cell_volume [1459.0998]
_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
In In1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2360 1
] | 1.373 | 0.3756 |
MP | LiCoO2 | data_[Li8Co8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7880]
_cell_length_b [5.8149]
_cell_length_c [8.2382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiCoO2]
_chemical_formula_sum '[Li8 Co8 O16]'
_cell_volume [277.2685]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.0000 0.0000 1
Co Co1 8 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.0227 0.2533 1
] | 1.884 | 0.442 |
MP | Li8Fe(O2F)2 | data_[Li16Fe2O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4493]
_cell_length_b [5.5915]
_cell_length_c [11.0042]
_cell_angle_alpha [78.3872]
_cell_angle_beta [84.8106]
_cell_angle_gamma [62.5983]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li8Fe(O2F)2]
_chemical_formula_sum '[Li16 Fe2 O8 F4]'
_cell_volume [291.5837]
_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 0.0422 0.7259 0.8315 1
Li Li1 2 0.0853 0.4111 0.6648 1
Li Li2 2 0.2631 0.8685 0.3106 1
Li Li3 2 0.2820 0.1657 0.4534 1
Li Li4 2 0.2851 0.5642 0.1846 1
Li Li5 2 0.3687 0.8039 0.6856 1
Li Li6 2 0.4259 0.0343 0.8246 1
Li Li7 2 0.4368 0.3352 0.9664 1
Fe Fe8 1 0.0000 0.0000 0.0000 1
Fe Fe9 1 0.5000 0.5000 0.5000 1
O O10 2 0.2627 0.9362 0.1283 1
O O11 2 0.2914 0.5053 0.3648 1
O O12 2 0.3783 0.7128 0.8777 1
O O13 2 0.4215 0.1378 0.6194 1
F F14 2 0.0374 0.7885 0.6484 1
F F15 2 0.0930 0.3598 0.8590 1
] | 3.084 | 0.5548 |
MP | Hg2P3Cl | data_[Hg8P12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0146]
_cell_length_b [8.9728]
_cell_length_c [7.7800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hg2P3Cl]
_chemical_formula_sum '[Hg8 P12 Cl4]'
_cell_volume [554.4001]
_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 8 0.2264 0.3639 0.1709 1
P P1 8 0.1156 0.0572 0.4731 1
P P2 4 0.0000 0.1925 0.2500 1
Cl Cl3 4 0.0000 0.3726 0.7500 1
] | 1.135 | 0.3384 |
MP | KRbMnF6 | data_[K4Rb4Mn4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.5441]
_cell_length_b [8.5441]
_cell_length_c [8.5441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [KRbMnF6]
_chemical_formula_sum '[K4 Rb4 Mn4 F24]'
_cell_volume [623.7272]
_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 0.2500 0.2500 0.2500 1
K K1 4 0.2500 0.2500 0.7500 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2165 1
] | 3.343 | 0.5741 |
MP | W5I16 | data_[W20I64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [30.2701]
_cell_length_b [10.8227]
_cell_length_c [10.7593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [W5I16]
_chemical_formula_sum '[W20 I64]'
_cell_volume [3524.8065]
_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
[
W W0 4 0.0661 0.8995 0.2557 1
W W1 4 0.0961 0.6679 0.2574 1
W W2 4 0.1235 0.8248 0.0795 1
W W3 4 0.1476 0.9857 0.2564 1
W W4 4 0.1786 0.7567 0.2603 1
I I5 4 0.0176 0.9903 0.7568 1
I I6 4 0.0364 0.7365 0.0678 1
I I7 4 0.0406 0.7432 0.4456 1
I I8 4 0.0534 0.4360 0.2578 1
I I9 4 0.0623 0.4422 0.7606 1
I I10 4 0.0908 0.0627 0.4425 1
I I11 4 0.0910 0.0680 0.0653 1
I I12 4 0.1274 0.8133 0.8096 1
I I13 4 0.1450 0.3218 0.7624 1
I I14 4 0.1528 0.5930 0.4451 1
I I15 4 0.1557 0.5798 0.0764 1
I I16 4 0.1810 0.2331 0.2604 1
I I17 4 0.2050 0.9196 0.4450 1
I I18 4 0.2100 0.9225 0.0760 1
I I19 4 0.2215 0.7452 0.7748 1
I I20 4 0.2355 0.1502 0.7644 1
] | 0.866 | 0.2894 |
MP | TbTa3O9 | data_[Tb4Ta12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7024]
_cell_length_b [5.5720]
_cell_length_c [9.6763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TbTa3O9]
_chemical_formula_sum '[Tb4 Ta12 O36]'
_cell_volume [736.8056]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.1736 0.5000 0.0014 1
Ta Ta1 4 0.0770 0.0000 0.7434 1
Ta Ta2 4 0.0831 0.5000 0.2488 1
Ta Ta3 4 0.2496 0.5000 0.7382 1
O O4 8 0.0125 0.2625 0.7733 1
O O5 8 0.1642 0.2624 0.2274 1
O O6 8 0.1775 0.2501 0.7821 1
O O7 4 0.1649 0.5000 0.4972 1
O O8 4 0.1759 0.0000 0.0003 1
O O9 2 0.0000 0.0000 0.5000 1
O O10 2 0.0000 0.5000 0.0000 1
] | 2.252 | 0.4817 |
MP | InH12S2NO12 | data_[In4H48S8N4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.2674]
_cell_length_b [10.9573]
_cell_length_c [10.7139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1254]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [InH12S2NO12]
_chemical_formula_sum '[In4 H48 S8 N4 O48]'
_cell_volume [1063.6731]
_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 0.1534 0.3683 0.2891 1
In In1 2 0.3481 0.6357 0.7091 1
H H2 2 0.0591 0.5381 0.0930 1
H H3 2 0.0719 0.0245 0.8318 1
H H4 2 0.0720 0.4272 0.8293 1
H H5 2 0.0759 0.3123 0.9121 1
H H6 2 0.1288 0.7994 0.2679 1
H H7 2 0.1428 0.8178 0.5896 1
H H8 2 0.1806 0.6851 0.3691 1
H H9 2 0.1860 0.0373 0.1585 1
H H10 2 0.1885 0.1292 0.3982 1
H H11 2 0.2019 0.1896 0.6338 1
H H12 2 0.2055 0.9194 0.0820 1
H H13 2 0.2289 0.2919 0.7505 1
H H14 2 0.2757 0.7105 0.2512 1
H H15 2 0.2883 0.0945 0.9128 1
H H16 2 0.2936 0.8066 0.3736 1
H H17 2 0.3075 0.8727 0.6066 1
H H18 2 0.3081 0.9603 0.8713 1
H H19 2 0.3088 0.3121 0.6232 1
H H20 2 0.3540 0.1830 0.4178 1
H H21 2 0.3745 0.2029 0.7281 1
H H22 2 0.4298 0.9803 0.1703 1
H H23 2 0.4370 0.5797 0.1706 1
H H24 2 0.4388 0.6994 0.0958 1
H H25 2 0.4412 0.4695 0.9087 1
S S26 2 0.0319 0.5172 0.5272 1
S S27 2 0.1128 0.7006 0.8970 1
S S28 2 0.3896 0.3075 0.1007 1
S S29 2 0.4702 0.4853 0.4726 1
N N30 2 0.2196 0.7506 0.3153 1
N N31 2 0.2786 0.2487 0.6841 1
O O32 2 0.0258 0.6297 0.4522 1
O O33 2 0.0306 0.4055 0.4416 1
O O34 2 0.0312 0.7436 0.7671 1
O O35 2 0.0410 0.5257 0.1804 1
O O36 2 0.0471 0.5840 0.9285 1
O O37 2 0.0723 0.3380 0.8238 1
O O38 2 0.0927 0.0042 0.4086 1
O O39 2 0.1123 0.7937 0.9944 1
O O40 2 0.1755 0.5092 0.6262 1
O O41 2 0.2316 0.3300 0.1132 1
O O42 2 0.2420 0.0305 0.8526 1
O O43 2 0.2483 0.2065 0.4006 1
O O44 2 0.2484 0.7952 0.6001 1
O O45 2 0.2561 0.9721 0.1524 1
O O46 2 0.2701 0.6780 0.8831 1
O O47 2 0.3265 0.4939 0.3733 1
O O48 2 0.3899 0.2178 0.9993 1
O O49 2 0.4047 0.9993 0.5908 1
O O50 2 0.4341 0.6686 0.1809 1
O O51 2 0.4582 0.4241 0.0734 1
O O52 2 0.4584 0.4806 0.8207 1
O O53 2 0.4674 0.2601 0.2295 1
O O54 2 0.4714 0.5975 0.5583 1
O O55 2 0.4754 0.3727 0.5467 1
] | 3.927 | 0.6132 |
MP | CsI | data_[Cs4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.8592]
_cell_length_b [7.8592]
_cell_length_c [7.8592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsI]
_chemical_formula_sum '[Cs4 I4]'
_cell_volume [485.4353]
_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 0.0000 0.0000 1
I I1 4 0.0000 0.0000 0.5000 1
] | 3.856 | 0.6088 |
MP | La2SO6 | data_[La8S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [14.4695]
_cell_length_b [4.3163]
_cell_length_c [8.4485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La2SO6]
_chemical_formula_sum '[La8 S4 O24]'
_cell_volume [504.1059]
_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 8 0.1680 0.4950 0.5837 1
S S1 4 0.0000 0.0597 0.7500 1
O O2 8 0.0007 0.2631 0.8941 1
O O3 8 0.0891 0.1322 0.2940 1
O O4 8 0.2476 0.0134 0.1239 1
] | 4.688 | 0.657 |
MP | Tb2(SO4)3 | data_[Tb8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.9777]
_cell_length_b [9.2958]
_cell_length_c [9.5314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Tb2(SO4)3]
_chemical_formula_sum '[Tb8 S12 O48]'
_cell_volume [1149.8502]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.1175 0.2521 0.4656 1
S S1 8 0.1440 0.1054 0.1185 1
S S2 4 0.0000 0.4704 0.7500 1
O O3 8 0.0429 0.1674 0.0805 1
O O4 8 0.0536 0.3779 0.6469 1
O O5 8 0.0772 0.4380 0.3217 1
O O6 8 0.1423 0.0526 0.5980 1
O O7 8 0.1681 0.1366 0.2676 1
O O8 8 0.2247 0.1700 0.0276 1
] | 5.786 | 0.7099 |
MP | ErCrB4 | data_[Er4Cr4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.8890]
_cell_length_b [11.3788]
_cell_length_c [3.4109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [ErCrB4]
_chemical_formula_sum '[Er4 Cr4 B16]'
_cell_volume [228.5661]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.1248 0.3493 0.0000 1
Cr Cr1 4 0.1246 0.0812 0.0000 1
B B2 4 0.0248 0.8081 0.5000 1
B B3 4 0.1136 0.9530 0.5000 1
B B4 4 0.1367 0.5325 0.5000 1
B B5 4 0.2184 0.6844 0.5000 1
] | 0.161 | 0.0922 |
MP | Li2NbCo3O8 | data_[Li6Nb3Co9O24]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0120]
_cell_length_b [6.0120]
_cell_length_c [14.8726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2NbCo3O8]
_chemical_formula_sum '[Li6 Nb3 Co9 O24]'
_cell_volume [465.5448]
_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 6 0.0000 0.0000 0.1247 1
Nb Nb1 3 -0.0000 -0.0000 0.5000 1
Co Co2 9 0.0000 0.5000 0.0000 1
O O3 18 0.0285 0.5143 0.2516 1
O O4 6 0.0000 0.0000 0.2670 1
] | 0.05 | 0.0377 |
MP | Sr2FeCu(PbO3)2 | data_[Sr4Fe2Cu2Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [12.3356]
_cell_length_b [5.6350]
_cell_length_c [5.5570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [Sr2FeCu(PbO3)2]
_chemical_formula_sum '[Sr4 Fe2 Cu2 Pb4 O12]'
_cell_volume [386.2746]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.3581 0.5018 0.5058 1
Fe Fe1 2 0.5000 0.0000 0.5032 1
Cu Cu2 2 0.0000 0.0000 0.0493 1
Pb Pb3 4 0.1461 0.5107 0.0016 1
O O4 4 0.1457 0.5828 0.5676 1
O O5 4 0.3240 0.0055 0.5049 1
O O6 4 0.4989 0.7491 0.7519 1
] | 0.944 | 0.3045 |
MP | Sb2Os | data_[Sb4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.0145]
_cell_length_b [6.7625]
_cell_length_c [3.2541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Sb2Os]
_chemical_formula_sum '[Sb4 Os2]'
_cell_volume [132.3513]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1819 0.3576 0.0000 1
Os Os1 2 0.0000 0.0000 0.0000 1
] | 0.345 | 0.1596 |
MP | CsBrF4 | data_[Cs4Br4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.8687]
_cell_length_b [6.9831]
_cell_length_c [12.4449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CsBrF4]
_chemical_formula_sum '[Cs4 Br4 F16]'
_cell_volume [510.0139]
_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 0.0000 0.2820 1
Br Br1 2 0.0000 0.5000 0.0000 1
Br Br2 2 0.0000 0.5000 0.5000 1
F F3 8 0.0000 0.3071 0.1118 1
F F4 4 0.0000 0.2233 0.5000 1
F F5 4 0.0000 0.5000 0.3438 1
] | 3.284 | 0.5698 |
MP | SrCa(CO3)2 | data_[Sr2Ca2C4O12]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.3133]
_cell_length_b [6.4724]
_cell_length_c [7.4424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [SrCa(CO3)2]
_chemical_formula_sum '[Sr2 Ca2 C4 O12]'
_cell_volume [255.9465]
_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 0.1118 0.2536 1
Ca Ca1 2 0.5000 0.4791 0.5504 1
C C2 2 0.0000 0.4123 0.8383 1
C C3 2 0.5000 0.0360 0.5768 1
O O4 4 0.2106 0.4934 0.2969 1
O O5 4 0.2891 0.1347 0.5502 1
O O6 2 0.0000 0.2413 0.9228 1
O O7 2 0.5000 0.1511 0.1378 1
] | 4.786 | 0.6622 |
MP | K2LiCeCl6 | data_[K8Li4Ce4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.5998]
_cell_length_b [10.5998]
_cell_length_c [10.5998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2LiCeCl6]
_chemical_formula_sum '[K8 Li4 Ce4 Cl24]'
_cell_volume [1190.9587]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Ce Ce2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2578 1
] | 0.323 | 0.1524 |
MP | GaRe2(CO)9 | data_[Ga16Re32C144O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [14.1018]
_cell_length_b [14.1018]
_cell_length_c [29.1981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [GaRe2(CO)9]
_chemical_formula_sum '[Ga16 Re32 C144 O144]'
_cell_volume [5806.3424]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 16 0.0542 0.1386 0.8476 1
Re Re1 16 0.1048 0.3175 0.8489 1
Re Re2 8 0.0000 0.0000 0.0973 1
Re Re3 8 0.0000 0.0000 0.2075 1
C C4 16 0.0058 0.3295 0.8978 1
C C5 16 0.0070 0.3326 0.7998 1
C C6 16 0.0312 0.5985 0.5013 1
C C7 16 0.0444 0.1350 0.2068 1
C C8 16 0.0457 0.0935 0.9464 1
C C9 16 0.0469 0.1371 0.6002 1
C C10 16 0.0608 0.1278 0.0979 1
C C11 16 0.1994 0.2814 0.8002 1
C C12 16 0.2036 0.7833 0.3540 1
O O13 16 0.0335 0.8450 0.6006 1
O O14 16 0.0478 0.1598 0.4797 1
O O15 16 0.0478 0.6544 0.5300 1
O O16 16 0.0529 0.1633 0.3246 1
O O17 16 0.0698 0.2132 0.2081 1
O O18 16 0.0723 0.1466 0.9744 1
O O19 16 0.0973 0.7021 0.1531 1
O O20 16 0.2368 0.2617 0.6721 1
O O21 16 0.2432 0.7537 0.7271 1
] | 2.118 | 0.4679 |
MP | BaLiAs | data_[Ba1Li1As1]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.5552]
_cell_length_b [4.5552]
_cell_length_c [4.6204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [BaLiAs]
_chemical_formula_sum '[Ba1 Li1 As1]'
_cell_volume [83.0266]
_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 0.6667 0.3333 0.0000 1
Li Li1 1 0.0000 0.0000 0.5000 1
As As2 1 0.3333 0.6667 0.5000 1
] | 0.593 | 0.229 |
MP | Li2V4P4O15 | data_[Li16V32P32O120]
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 [C2/c]
_cell_length_a [10.7686]
_cell_length_b [14.1241]
_cell_length_c [18.3173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9619]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2V4P4O15]
_chemical_formula_sum '[Li16 V32 P32 O120]'
_cell_volume [2735.1656]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1068 0.4494 0.4282 1
Li Li1 8 0.2411 0.2216 0.2579 1
V V2 8 0.0907 0.1840 0.5642 1
V V3 8 0.0937 0.0487 0.0703 1
V V4 4 0.0000 0.0448 0.2500 1
V V5 4 0.0000 0.1873 0.7500 1
V V6 4 0.0000 0.4562 0.7500 1
V V7 4 0.2500 0.2500 0.0000 1
P P8 8 0.1154 0.3482 0.8795 1
P P9 8 0.1597 0.0647 0.8991 1
P P10 8 0.1671 0.1459 0.3978 1
P P11 8 0.2274 0.0705 0.6812 1
O O12 8 0.0405 0.4425 0.8720 1
O O13 8 0.0519 0.0648 0.9475 1
O O14 8 0.0566 0.1537 0.4411 1
O O15 8 0.0625 0.2769 0.9300 1
O O16 8 0.0965 0.0709 0.8168 1
O O17 8 0.1114 0.3127 0.7977 1
O O18 8 0.1224 0.1533 0.3130 1
O O19 8 0.1425 0.4329 0.2695 1
O O20 8 0.1457 0.0195 0.1872 1
O O21 8 0.1568 0.1669 0.6900 1
O O22 8 0.2236 0.2918 0.5706 1
O O23 8 0.2258 0.0377 0.4143 1
O O24 8 0.2308 0.0711 0.5940 1
O O25 8 0.2380 0.3632 0.0762 1
O O26 8 0.2443 0.1423 0.0813 1
] | 2.114 | 0.4675 |
MP | KNdPdO3 | data_[K4Nd4Pd4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3662]
_cell_length_b [3.9750]
_cell_length_c [7.5740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KNdPdO3]
_chemical_formula_sum '[K4 Nd4 Pd4 O12]'
_cell_volume [388.8244]
_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 0.1437 0.5000 0.5650 1
Nd Nd1 4 0.1495 0.5000 0.0785 1
Pd Pd2 4 0.0068 0.0000 0.7724 1
O O3 4 0.0067 0.5000 0.8116 1
O O4 4 0.1524 0.0000 0.2782 1
O O5 4 0.1691 0.0000 0.8672 1
] | 0.651 | 0.243 |
MP | Er3Al5O12 | data_[Er24Al40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.0502]
_cell_length_b [12.0502]
_cell_length_c [12.0502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Er3Al5O12]
_chemical_formula_sum '[Er24 Al40 O96]'
_cell_volume [1749.7755]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 24 0.0000 0.2500 0.1250 1
Al Al1 24 0.0000 0.2500 0.3750 1
Al Al2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0298 0.0514 0.6494 1
] | 4.758 | 0.6607 |
MP | Pr7(BrO6)3 | data_[Pr14Br6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [15.9125]
_cell_length_b [15.9125]
_cell_length_c [4.3787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Pr7(BrO6)3]
_chemical_formula_sum '[Pr14 Br6 O36]'
_cell_volume [960.1901]
_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 6 0.1068 0.8470 0.7500 1
Pr Pr1 6 0.1126 0.6534 0.2500 1
Pr Pr2 2 0.3333 0.6667 0.7500 1
Br Br3 6 0.0620 0.4442 0.2500 1
O O4 6 0.0260 0.8407 0.2500 1
O O5 6 0.0267 0.7492 0.2500 1
O O6 6 0.0781 0.2654 0.2500 1
O O7 6 0.1646 0.6392 0.7500 1
O O8 6 0.1763 0.7386 0.7500 1
O O9 6 0.2801 0.5720 0.2500 1
] | 0.315 | 0.1498 |
MP | KAu(Cl2O)2 | data_[K4Au4Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4975]
_cell_length_b [12.0672]
_cell_length_c [10.7915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAu(Cl2O)2]
_chemical_formula_sum '[K4 Au4 Cl16 O8]'
_cell_volume [927.2284]
_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 0.2810 0.5686 0.5331 1
Au Au1 4 0.2421 0.5095 0.9798 1
Cl Cl2 4 0.0805 0.6661 0.8441 1
Cl Cl3 4 0.1948 0.0832 0.2697 1
Cl Cl4 4 0.2830 0.6165 0.1821 1
Cl Cl5 4 0.3917 0.1444 0.6239 1
O O6 4 0.0097 0.5841 0.6089 1
O O7 4 0.3920 0.5561 0.3366 1
] | 0.674 | 0.2484 |
MP | Li2SO4 | data_[Li4S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3908]
_cell_length_b [5.4007]
_cell_length_c [5.6731]
_cell_angle_alpha [91.7661]
_cell_angle_beta [90.7097]
_cell_angle_gamma [90.3201]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2SO4]
_chemical_formula_sum '[Li4 S2 O8]'
_cell_volume [165.0747]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0054 0.5083 0.8841 1
Li Li1 1 0.0170 0.5183 0.3826 1
Li Li2 1 0.4898 0.9862 0.6199 1
Li Li3 1 0.4947 0.9867 0.1199 1
S S4 1 0.5051 0.4902 0.4982 1
S S5 1 0.9925 0.0122 0.0007 1
O O6 1 0.0303 0.2453 0.1436 1
O O7 1 0.2171 0.9679 0.8557 1
O O8 1 0.2909 0.4704 0.6587 1
O O9 1 0.4534 0.7018 0.3422 1
O O10 1 0.5285 0.2492 0.3668 1
O O11 1 0.7444 0.5436 0.6268 1
O O12 1 0.7643 0.0409 0.8540 1
O O13 1 0.9567 0.7933 0.1503 1
] | 5.733 | 0.7076 |
MP | Li7IN2 | data_[Li28I4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.7907]
_cell_length_b [7.3762]
_cell_length_c [7.3456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li7IN2]
_chemical_formula_sum '[Li28 I4 N8]'
_cell_volume [567.7254]
_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 0.2516 0.3278 0.4246 1
Li Li1 4 0.2556 0.3177 0.0816 1
Li Li2 4 0.4701 0.2597 0.7901 1
Li Li3 4 0.4982 0.2842 0.2115 1
Li Li4 2 0.0780 0.5000 0.0746 1
Li Li5 2 0.1211 0.0000 0.9168 1
Li Li6 2 0.2029 0.0000 0.2904 1
Li Li7 2 0.2856 0.5000 0.7895 1
Li Li8 2 0.4347 0.5000 0.4371 1
Li Li9 2 0.4896 0.5000 0.0040 1
I I10 2 0.0068 0.5000 0.4986 1
I I11 2 0.2718 0.0000 0.7422 1
N N12 4 0.1207 0.2303 0.1148 1
N N13 2 0.3814 0.5000 0.1253 1
N N14 2 0.3880 0.5000 0.6514 1
] | 1.91 | 0.445 |
MP | K3AlCl6 | data_[K12Al4Cl24]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6078]
_cell_length_b [10.6078]
_cell_length_c [10.6078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3AlCl6]
_chemical_formula_sum '[K12 Al4 Cl24]'
_cell_volume [1193.6472]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2206 1
] | 4.61 | 0.6529 |
MP | Sr2Fe2O5 | data_[Sr8Fe8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [15.7303]
_cell_length_b [5.7783]
_cell_length_c [5.6017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Sr2Fe2O5]
_chemical_formula_sum '[Sr8 Fe8 O20]'
_cell_volume [509.1589]
_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 0.1084 0.0197 0.4959 1
Fe Fe1 4 0.0000 0.0000 0.0010 1
Fe Fe2 4 0.2500 0.5719 0.4567 1
O O3 8 0.0081 0.7474 0.2496 1
O O4 8 0.1402 0.0490 0.0159 1
O O5 4 0.2500 0.6289 0.1127 1
] | 0.378 | 0.1699 |
MP | KGeCl3 | data_[K6Ge6Cl18]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [7.6773]
_cell_length_b [7.6773]
_cell_length_c [18.7885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [KGeCl3]
_chemical_formula_sum '[K6 Ge6 Cl18]'
_cell_volume [959.0432]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.2247 1
Ge Ge1 6 0.0000 0.0000 0.0097 1
Cl Cl2 18 0.0436 0.4358 0.7457 1
] | 2.892 | 0.5396 |
MP | KRb2InF6 | data_[K2Rb4In2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.5366]
_cell_length_b [6.5366]
_cell_length_c [9.3207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [KRb2InF6]
_chemical_formula_sum '[K2 Rb4 In2 F12]'
_cell_volume [398.2494]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1
K K1 2 0.0000 0.0000 0.5000 1
In In2 2 0.0000 0.0000 0.0000 1
F F3 8 0.1859 0.2632 0.0000 1
F F4 4 0.0000 0.0000 0.2257 1
] | 5.365 | 0.6908 |
MP | Gd4Ga2O9 | data_[Gd16Ga8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5484]
_cell_length_b [10.7936]
_cell_length_c [11.4992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Gd4Ga2O9]
_chemical_formula_sum '[Gd16 Ga8 O36]'
_cell_volume [890.3994]
_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
[
Gd Gd0 4 0.0926 0.6287 0.9397 1
Gd Gd1 4 0.2253 0.0956 0.1971 1
Gd Gd2 4 0.2640 0.6124 0.2826 1
Gd Gd3 4 0.4168 0.1160 0.5908 1
Ga Ga4 4 0.0516 0.1748 0.8770 1
Ga Ga5 4 0.4130 0.6798 0.6117 1
O O6 4 0.0220 0.2404 0.2301 1
O O7 4 0.0640 0.0069 0.8553 1
O O8 4 0.1665 0.0025 0.6076 1
O O9 4 0.1784 0.7370 0.6148 1
O O10 4 0.1874 0.2359 0.0271 1
O O11 4 0.3119 0.0056 0.3946 1
O O12 4 0.3811 0.7392 0.4560 1
O O13 4 0.4659 0.2277 0.2505 1
O O14 4 0.4760 0.5232 0.6758 1
] | 3.085 | 0.5549 |
MP | K2Ni(NO3)4 | data_[K8Ni4N16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.0777]
_cell_length_b [7.1937]
_cell_length_c [9.2376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K2Ni(NO3)4]
_chemical_formula_sum '[K8 Ni4 N16 O48]'
_cell_volume [1123.6620]
_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 0.2414 0.3465 0.2172 1
K K1 4 0.4408 0.1294 0.6490 1
Ni Ni2 4 0.1204 0.1541 0.8243 1
N N3 4 0.0624 0.4450 0.9154 1
N N4 4 0.1660 0.1674 0.5248 1
N N5 4 0.2954 0.1645 0.9036 1
N N6 4 0.4406 0.4266 0.2874 1
O O7 4 0.0109 0.0233 0.7677 1
O O8 4 0.0254 0.4191 0.4512 1
O O9 4 0.0801 0.4275 0.7847 1
O O10 4 0.0836 0.3095 0.0028 1
O O11 4 0.1369 0.0655 0.6167 1
O O12 4 0.1638 0.1052 0.3936 1
O O13 4 0.1962 0.3216 0.5558 1
O O14 4 0.2307 0.2616 0.9050 1
O O15 4 0.3050 0.0723 0.7929 1
O O16 4 0.3455 0.1696 0.0165 1
O O17 4 0.3849 0.4620 0.7465 1
O O18 4 0.4279 0.2731 0.3441 1
] | 2.944 | 0.5438 |
MP | K2BrCl | data_[K6Br3Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6220]
_cell_length_b [4.6220]
_cell_length_c [22.6788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2BrCl]
_chemical_formula_sum '[K6 Br3 Cl3]'
_cell_volume [419.5692]
_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
[
K K0 6 0.0000 0.0000 0.2536 1
Br Br1 3 -0.0000 -0.0000 0.5000 1
Cl Cl2 3 0.0000 0.0000 0.0000 1
] | 4.487 | 0.6461 |
MP | Ba2Ti11O24 | data_[Ba2Ti11O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3291]
_cell_length_b [7.4065]
_cell_length_c [8.9765]
_cell_angle_alpha [78.0999]
_cell_angle_beta [77.9102]
_cell_angle_gamma [87.5503]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2Ti11O24]
_chemical_formula_sum '[Ba2 Ti11 O24]'
_cell_volume [466.2253]
_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 0.9818 0.9945 0.7858 1
Ba Ba1 1 0.9970 0.0001 0.2245 1
Ti Ti2 1 0.1911 0.5287 0.5462 1
Ti Ti3 1 0.1931 0.5206 0.2122 1
Ti Ti4 1 0.1980 0.5125 0.8826 1
Ti Ti5 1 0.4785 0.1649 0.7320 1
Ti Ti6 1 0.4798 0.1806 0.3900 1
Ti Ti7 1 0.4941 0.1616 0.0515 1
Ti Ti8 1 0.5228 0.8123 0.2659 1
Ti Ti9 1 0.5268 0.8162 0.6218 1
Ti Ti10 1 0.8094 0.4911 0.1100 1
Ti Ti11 1 0.8115 0.4905 0.7891 1
Ti Ti12 1 0.8228 0.4632 0.4542 1
O O13 1 0.0427 0.6398 0.7167 1
O O14 1 0.0435 0.6406 0.3875 1
O O15 1 0.0488 0.6426 0.0503 1
O O16 1 0.2877 0.3720 0.3909 1
O O17 1 0.2897 0.3740 0.7174 1
O O18 1 0.2989 0.3805 0.0564 1
O O19 1 0.3439 0.0710 0.9343 1
O O20 1 0.3508 0.0472 0.6035 1
O O21 1 0.3553 0.0496 0.2621 1
O O22 1 0.3592 0.7041 0.8003 1
O O23 1 0.3597 0.7104 0.1748 1
O O24 1 0.3768 0.7080 0.4836 1
O O25 1 0.6161 0.2983 0.5097 1
O O26 1 0.6219 0.2990 0.1856 1
O O27 1 0.6316 0.2851 0.8446 1
O O28 1 0.6376 0.9563 0.4009 1
O O29 1 0.6542 0.9690 0.7086 1
O O30 1 0.6676 0.9710 0.0827 1
O O31 1 0.7063 0.6201 0.6119 1
O O32 1 0.7132 0.6287 0.2772 1
O O33 1 0.7162 0.6211 0.9425 1
O O34 1 0.9506 0.3527 0.6146 1
O O35 1 0.9513 0.3510 0.9507 1
O O36 1 0.9518 0.3547 0.2834 1
] | 2.574 | 0.5123 |
MP | La5Si2BO13 | data_[La10Si4B2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.6063]
_cell_length_b [7.2541]
_cell_length_c [9.6124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [La5Si2BO13]
_chemical_formula_sum '[La10 Si4 B2 O26]'
_cell_volume [580.8092]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.3501 0.2484 0.6726 1
La La1 2 0.6647 0.2521 0.3294 1
La La2 1 0.2400 0.5000 0.9870 1
La La3 1 0.2501 0.0000 0.2414 1
La La4 1 0.7487 0.5000 0.7756 1
La La5 1 0.7608 0.0000 0.9988 1
La La6 1 0.9718 0.0000 0.7507 1
La La7 1 0.9938 0.5000 0.2323 1
Si Si8 1 0.0327 0.0000 0.4039 1
Si Si9 1 0.3663 0.0000 0.9676 1
Si Si10 1 0.4017 0.5000 0.3706 1
Si Si11 1 0.9710 0.5000 0.6008 1
B B12 1 0.5975 0.0000 0.6280 1
B B13 1 0.6309 0.5000 0.0343 1
O O14 2 0.0917 0.1827 0.3449 1
O O15 2 0.2524 0.1833 0.9090 1
O O16 2 0.3459 0.3180 0.2529 1
O O17 2 0.6507 0.1700 0.7371 1
O O18 2 0.7368 0.3297 0.0851 1
O O19 2 0.9090 0.3173 0.6556 1
O O20 1 0.0013 0.5000 0.9964 1
O O21 1 0.0040 0.0000 0.0037 1
O O22 1 0.1300 0.0000 0.6011 1
O O23 1 0.1653 0.5000 0.6748 1
O O24 1 0.3276 0.5000 0.4900 1
O O25 1 0.4155 0.0000 0.5379 1
O O26 1 0.4692 0.0000 0.8733 1
O O27 1 0.4871 0.0000 0.1624 1
O O28 1 0.5205 0.5000 0.8535 1
O O29 1 0.5379 0.5000 0.1233 1
O O30 1 0.5992 0.5000 0.4708 1
O O31 1 0.6654 0.0000 0.5182 1
O O32 1 0.8374 0.0000 0.3271 1
O O33 1 0.8718 0.5000 0.4033 1
] | 4.154 | 0.6271 |
MP | Pr4FeS7 | data_[Pr8Fe2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.9291]
_cell_length_b [6.9976]
_cell_length_c [9.9496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Pr4FeS7]
_chemical_formula_sum '[Pr8 Fe2 S14]'
_cell_volume [599.1136]
_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 2 0.1557 0.2245 0.3756 1
Pr Pr1 2 0.2193 0.2246 0.8446 1
Pr Pr2 2 0.3368 0.6793 0.6666 1
Pr Pr3 2 0.3751 0.7238 0.2192 1
Fe Fe4 2 0.0019 0.5173 0.9985 1
S S5 2 0.0749 0.4670 0.5625 1
S S6 2 0.1016 0.8353 0.2326 1
S S7 2 0.1281 0.8345 0.9001 1
S S8 2 0.2335 0.3355 0.1307 1
S S9 2 0.3326 0.0636 0.6669 1
S S10 2 0.4400 0.4619 0.5105 1
S S11 2 0.4896 0.4647 0.9271 1
] | 0.319 | 0.1511 |
MP | Ca3Y2N4 | data_[Ca12Y8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1397]
_cell_length_b [8.5397]
_cell_length_c [7.1433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3Y2N4]
_chemical_formula_sum '[Ca12 Y8 N16]'
_cell_volume [618.5441]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1336 0.1036 0.9518 1
Ca Ca1 4 0.0000 0.3488 0.7500 1
Y Y2 8 0.1424 0.3605 0.3881 1
N N3 8 0.1181 0.3957 0.0661 1
N N4 8 0.1283 0.1496 0.5953 1
] | 1.1 | 0.3325 |
MP | KRb2AuCl6 | data_[K4Rb8Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9854]
_cell_length_b [10.9854]
_cell_length_c [10.9854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KRb2AuCl6]
_chemical_formula_sum '[K4 Rb8 Au4 Cl24]'
_cell_volume [1325.7094]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Au Au2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2290 1
] | 0.245 | 0.1253 |
MP | Li4Ti11O24 | data_[Li8Ti22O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.6344]
_cell_length_b [5.9895]
_cell_length_c [8.5002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Ti11O24]
_chemical_formula_sum '[Li8 Ti22 O48]'
_cell_volume [904.1913]
_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 0.0840 0.5000 0.4680 1
Li Li1 4 0.0891 0.0000 0.2109 1
Ti Ti2 8 0.0778 0.2554 0.8389 1
Ti Ti3 4 0.1585 0.5000 0.1573 1
Ti Ti4 4 0.1706 0.0000 0.6857 1
Ti Ti5 4 0.2500 0.2500 0.5000 1
Ti Ti6 2 0.0000 0.0000 0.5000 1
O O7 8 0.0837 0.2179 0.5953 1
O O8 8 0.0909 0.2557 0.0717 1
O O9 8 0.2498 0.2157 0.7290 1
O O10 4 0.0071 0.0000 0.7441 1
O O11 4 0.0106 0.5000 0.7484 1
O O12 4 0.1538 0.5000 0.9233 1
O O13 4 0.1558 0.0000 0.8864 1
O O14 4 0.1728 0.5000 0.4128 1
O O15 4 0.1780 0.0000 0.4358 1
] | 2.321 | 0.4885 |
MP | Y2Te5O13 | data_[Y4Te10O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0551]
_cell_length_b [8.7979]
_cell_length_c [10.7948]
_cell_angle_alpha [89.4618]
_cell_angle_beta [87.4222]
_cell_angle_gamma [74.9812]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y2Te5O13]
_chemical_formula_sum '[Y4 Te10 O26]'
_cell_volume [646.4936]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0017 0.2611 0.7607 1
Y Y1 2 0.4467 0.4733 0.8215 1
Te Te2 2 0.1198 0.3507 0.1098 1
Te Te3 2 0.1553 0.8025 0.6418 1
Te Te4 2 0.2734 0.3923 0.4889 1
Te Te5 2 0.2902 0.8753 0.9776 1
Te Te6 2 0.4387 0.9008 0.3009 1
O O7 2 0.0457 0.3494 0.5663 1
O O8 2 0.0595 0.8182 0.0382 1
O O9 2 0.0643 0.0159 0.6878 1
O O10 2 0.0656 0.2655 0.2770 1
O O11 2 0.1234 0.4895 0.8927 1
O O12 2 0.2352 0.4946 0.1882 1
O O13 2 0.3143 0.7357 0.2852 1
O O14 2 0.3279 0.7421 0.7740 1
O O15 2 0.3289 0.2253 0.7771 1
O O16 2 0.3374 0.5132 0.6185 1
O O17 2 0.3479 0.9817 0.1254 1
O O18 2 0.4612 0.1938 0.5213 1
O O19 2 0.4648 0.6702 0.9992 1
] | 3.002 | 0.5484 |
MP | Sr2Pr2CrNiO8 | data_[Sr4Pr4Cr2Ni2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.4685]
_cell_length_b [5.4363]
_cell_length_c [12.6148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Sr2Pr2CrNiO8]
_chemical_formula_sum '[Sr4 Pr4 Cr2 Ni2 O16]'
_cell_volume [375.0194]
_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 0.3547 1
Sr Sr1 2 0.5000 0.0000 0.1457 1
Pr Pr2 2 0.0000 0.0000 0.6386 1
Pr Pr3 2 0.5000 0.0000 0.8621 1
Cr Cr4 2 0.5000 0.0000 0.4983 1
Ni Ni5 2 0.0000 0.0000 0.0020 1
O O6 8 0.2586 0.2442 0.4995 1
O O7 2 0.0000 0.0000 0.1659 1
O O8 2 0.0000 0.0000 0.8220 1
O O9 2 0.5000 0.0000 0.3404 1
O O10 2 0.5000 0.0000 0.6722 1
] | 0.913 | 0.2986 |
MP | K3B(SO4)3 | data_[K24B8S24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [7.2133]
_cell_length_b [14.6054]
_cell_length_c [22.8109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [K3B(SO4)3]
_chemical_formula_sum '[K24 B8 S24 O96]'
_cell_volume [2403.2053]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.1420 0.1165 0.6792 1
K K1 8 0.2500 0.0594 0.0000 1
B B2 8 0.0000 0.2500 0.4177 1
S S3 16 0.1481 0.1217 0.8433 1
S S4 8 0.2500 0.1857 0.5000 1
O O5 16 0.0108 0.1655 0.3848 1
O O6 16 0.0389 0.0792 0.7965 1
O O7 16 0.1009 0.1325 0.5259 1
O O8 16 0.1729 0.2444 0.9552 1
O O9 16 0.2307 0.1959 0.1764 1
O O10 16 0.2433 0.0539 0.8803 1
] | 5.292 | 0.6874 |
MP | RbCaI3 | data_[Rb2Ca2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.7866]
_cell_length_b [8.7783]
_cell_length_c [6.2077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [RbCaI3]
_chemical_formula_sum '[Rb2 Ca2 I6]'
_cell_volume [478.8090]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0010 0.0000 0.0000 1
Ca Ca1 2 0.0065 0.5000 0.4819 1
I I2 4 0.2530 0.2513 0.4865 1
I I3 2 0.4917 0.0000 0.9830 1
] | 3.433 | 0.5805 |
MP | Rb3YV2O8 | data_[Rb3Y1V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0818]
_cell_length_b [6.0818]
_cell_length_c [7.9908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb3YV2O8]
_chemical_formula_sum '[Rb3 Y1 V2 O8]'
_cell_volume [255.9685]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.7015 1
Rb Rb1 1 0.0000 0.0000 0.0000 1
Y Y2 1 0.0000 0.0000 0.5000 1
V V3 2 0.3333 0.6667 0.2553 1
O O4 6 0.1755 0.3510 0.3314 1
O O5 2 0.3333 0.6667 0.0448 1
] | 3.341 | 0.574 |
MP | Na2MnCSO7 | data_[Na4Mn2C2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
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 [P2_1/m]
_cell_length_a [5.3455]
_cell_length_b [6.8691]
_cell_length_c [9.1888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2MnCSO7]
_chemical_formula_sum '[Na4 Mn2 C2 S2 O14]'
_cell_volume [337.3291]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2317 0.5075 0.2967 1
Mn Mn1 2 0.2273 0.2500 0.8627 1
C C2 2 0.2728 0.2500 0.5810 1
S S3 2 0.2750 0.7500 0.9233 1
O O4 4 0.1865 0.5739 0.8440 1
O O5 2 0.0518 0.2500 0.6408 1
O O6 2 0.1758 0.7500 0.0750 1
O O7 2 0.3025 0.2500 0.4444 1
O O8 2 0.4431 0.2500 0.0669 1
O O9 2 0.4646 0.2500 0.6741 1
] | 3.4 | 0.5782 |
MP | LiNi(PO3)3 | data_[Li3Ni3P9O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [10.0556]
_cell_length_b [10.0556]
_cell_length_c [6.9537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiNi(PO3)3]
_chemical_formula_sum '[Li3 Ni3 P9 O27]'
_cell_volume [608.9171]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.3656 1
Ni Ni1 3 0.0000 0.0000 0.9955 1
P P2 9 0.0092 0.5687 0.4797 1
O O3 9 0.0150 0.6256 0.2624 1
O O4 9 0.0661 0.1929 0.8378 1
O O5 9 0.1819 0.1096 0.1950 1
] | 4.908 | 0.6685 |
MP | Cu3P4(SBr)3 | data_[Cu12P16S12Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.8868]
_cell_length_b [9.9368]
_cell_length_c [6.6580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cu3P4(SBr)3]
_chemical_formula_sum '[Cu12 P16 S12 Br12]'
_cell_volume [1249.5252]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.1832 0.5190 0.9913 1
Cu Cu1 4 0.1334 0.7500 0.5001 1
P P2 8 0.1137 0.1344 0.8487 1
P P3 4 0.0220 0.7500 0.4030 1
P P4 4 0.1520 0.2500 0.5777 1
S S5 8 0.0080 0.0860 0.7819 1
S S6 4 0.0632 0.2500 0.3881 1
Br Br7 8 0.1956 0.5471 0.3598 1
Br Br8 4 0.1495 0.7500 0.8671 1
] | 1.482 | 0.3912 |
MP | Li3Fe(PO4)2 | data_[Li27Fe9P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.8980]
_cell_length_b [8.8980]
_cell_length_c [20.3340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li3Fe(PO4)2]
_chemical_formula_sum '[Li27 Fe9 P18 O72]'
_cell_volume [1394.2533]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 9 0.0065 0.6018 0.7499 1
Li Li1 9 0.1034 0.3874 0.5735 1
Li Li2 3 0.0000 0.0000 0.5029 1
Li Li3 3 0.0000 0.0000 0.8455 1
Li Li4 3 0.0000 0.0000 0.9916 1
Fe Fe5 3 0.0000 0.0000 0.1453 1
Fe Fe6 3 0.0000 0.0000 0.3556 1
Fe Fe7 3 0.0000 0.0000 0.6462 1
P P8 9 0.0006 0.2993 0.7522 1
P P9 9 0.0027 0.7050 0.2516 1
O O10 9 0.0034 0.1994 0.6906 1
O O11 9 0.0102 0.8061 0.1883 1
O O12 9 0.0154 0.8108 0.3135 1
O O13 9 0.0282 0.8329 0.9253 1
O O14 9 0.1271 0.4547 0.4819 1
O O15 9 0.1577 0.6692 0.2454 1
O O16 9 0.1579 0.4902 0.0879 1
O O17 9 0.1651 0.4859 0.7445 1
] | 2.51 | 0.5065 |
MP | Ba9Ge23O57 | data_[Ba36Ge92O228]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [20.5248]
_cell_length_b [11.8867]
_cell_length_c [19.5111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba9Ge23O57]
_chemical_formula_sum '[Ba36 Ge92 O228]'
_cell_volume [4760.1855]
_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 0.1523 0.1527 0.0296 1
Ba Ba1 8 0.1583 0.1583 0.4483 1
Ba Ba2 8 0.1607 0.1612 0.2380 1
Ba Ba3 4 0.0000 0.3054 0.5302 1
Ba Ba4 4 0.0000 0.3163 0.9483 1
Ba Ba5 4 0.0000 0.3222 0.7378 1
Ge Ge6 8 0.0759 0.4140 0.3500 1
Ge Ge7 8 0.0775 0.4075 0.1089 1
Ge Ge8 8 0.0811 0.0812 0.6459 1
Ge Ge9 8 0.0833 0.0823 0.8561 1
Ge Ge10 8 0.1650 0.3199 0.6087 1
Ge Ge11 8 0.1667 0.4998 0.9771 1
Ge Ge12 8 0.1667 0.4999 0.7274 1
Ge Ge13 8 0.1685 0.3202 0.8500 1
Ge Ge14 8 0.2425 0.0879 0.6088 1
Ge Ge15 8 0.2450 0.0931 0.8497 1
Ge Ge16 4 0.0000 0.0002 0.5019 1
Ge Ge17 4 0.0000 0.1622 0.1454 1
Ge Ge18 4 0.0000 0.1668 0.3573 1
O O19 8 0.0643 0.2796 0.3856 1
O O20 8 0.0660 0.0659 0.9491 1
O O21 8 0.0674 0.0675 0.1680 1
O O22 8 0.0698 0.2705 0.1423 1
O O23 8 0.0709 0.0703 0.5519 1
O O24 8 0.0721 0.0735 0.3389 1
O O25 8 0.0899 0.4950 0.9212 1
O O26 8 0.0914 0.4845 0.6690 1
O O27 8 0.1000 0.2401 0.6415 1
O O28 8 0.1016 0.1081 0.7623 1
O O29 8 0.1072 0.2356 0.8861 1
O O30 8 0.1260 0.3853 0.0338 1
O O31 8 0.1264 0.3906 0.7838 1
O O32 8 0.1298 0.3818 0.5337 1
O O33 8 0.1320 0.3849 0.2837 1
O O34 8 0.1702 0.0312 0.6430 1
O O35 8 0.1716 0.0427 0.8846 1
O O36 8 0.1964 0.3794 0.1689 1
O O37 8 0.2027 0.3826 0.4212 1
O O38 8 0.2074 0.3875 0.9209 1
O O39 8 0.2121 0.3949 0.6689 1
O O40 8 0.2249 0.2249 0.5705 1
O O41 8 0.2351 0.2352 0.8175 1
O O42 8 0.2418 0.4949 0.7833 1
O O43 8 0.2447 0.4960 0.0338 1
O O44 4 0.0000 0.1333 0.4504 1
O O45 4 0.0000 0.1344 0.6691 1
O O46 4 0.0000 0.1417 0.0515 1
O O47 4 0.0000 0.1437 0.8356 1
O O48 4 0.0000 0.2043 0.2623 1
O O49 4 0.0000 0.4495 0.0705 1
O O50 4 0.0000 0.4705 0.3175 1
] | 0.021 | 0.019 |
MP | Li2Ti3MnO8 | data_[Li6Ti9Mn3O24]
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
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9766]
_cell_length_b [5.9766]
_cell_length_c [15.2990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Ti3MnO8]
_chemical_formula_sum '[Li6 Ti9 Mn3 O24]'
_cell_volume [473.2647]
_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 6 0.0000 0.0000 0.1165 1
Ti Ti1 9 0.0000 0.5000 -0.0000 1
Mn Mn2 3 -0.0000 -0.0000 0.5000 1
O O3 18 0.0274 0.5137 0.2639 1
O O4 6 0.0000 0.0000 0.2631 1
] | 0.733 | 0.2616 |
MP | Li4Ti5Mn3O16 | data_[Li8Ti10Mn6O32]
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
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5961]
_cell_length_b [5.8942]
_cell_length_c [9.6584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti5Mn3O16]
_chemical_formula_sum '[Li8 Ti10 Mn6 O32]'
_cell_volume [602.8530]
_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 0.0019 0.0000 0.0086 1
Li Li1 2 0.1648 0.5000 0.5995 1
Li Li2 2 0.3446 0.0000 0.1004 1
Li Li3 2 0.4927 0.5000 0.5063 1
Ti Ti4 4 0.4034 0.2468 0.7781 1
Ti Ti5 2 0.1602 0.5000 0.0025 1
Ti Ti6 2 0.3264 0.5000 0.2671 1
Ti Ti7 2 0.3353 0.0000 0.5001 1
Mn Mn8 4 0.0870 0.2535 0.2907 1
Mn Mn9 2 0.1662 0.0000 0.7925 1
O O10 4 0.0788 0.2613 0.9136 1
O O11 4 0.2554 0.2807 0.1544 1
O O12 4 0.2673 0.2311 0.6563 1
O O13 4 0.4055 0.2446 0.4088 1
O O14 2 0.0008 0.0000 0.1996 1
O O15 2 0.0303 0.5000 0.1605 1
O O16 2 0.1611 0.0000 0.4111 1
O O17 2 0.1718 0.5000 0.3888 1
O O18 2 0.3332 0.5000 0.8981 1
O O19 2 0.3490 0.0000 0.8950 1
O O20 2 0.4772 0.0000 0.6628 1
O O21 2 0.4899 0.5000 0.6955 1
] | 0.411 | 0.1799 |
MP | NaTbO2 | data_[Na4Tb4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.6432]
_cell_length_b [4.6432]
_cell_length_c [10.5135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NaTbO2]
_chemical_formula_sum '[Na4 Tb4 O8]'
_cell_volume [226.6637]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Tb Tb1 4 0.0000 0.0000 0.5000 1
O O2 8 0.0000 0.0000 0.2799 1
] | 3.892 | 0.611 |
MP | Cs2AuI | data_[Cs4Au2I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.3664]
_cell_length_b [13.8697]
_cell_length_c [18.9157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Cs2AuI]
_chemical_formula_sum '[Cs4 Au2 I2]'
_cell_volume [3506.7547]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2586 0.0000 1
Au Au1 2 0.0000 0.5000 0.0000 1
I I2 2 0.0000 0.0000 0.0000 1
] | 3.173 | 0.5616 |
MP | BaLaMgNbO6 | data_[Ba4La4Mg4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.1389]
_cell_length_b [8.1389]
_cell_length_c [8.1389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaLaMgNbO6]
_chemical_formula_sum '[Ba4 La4 Mg4 Nb4 O24]'
_cell_volume [539.1357]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2500 0.2500 0.2500 1
La La1 4 0.2500 0.2500 0.7500 1
Mg Mg2 4 0.0000 0.0000 0.0000 1
Nb Nb3 4 0.0000 0.0000 0.5000 1
O O4 24 0.0000 0.0000 0.2534 1
] | 2.793 | 0.5314 |
MP | TlIn3S5 | data_[Tl4In12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.6274]
_cell_length_b [3.8931]
_cell_length_c [13.0379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlIn3S5]
_chemical_formula_sum '[Tl4 In12 S20]'
_cell_volume [895.1019]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2390 0.0000 0.8045 1
In In1 4 0.0472 0.5000 0.8055 1
In In2 4 0.1629 0.5000 0.4017 1
In In3 2 0.0000 0.0000 0.0000 1
In In4 2 0.0000 0.0000 0.5000 1
S S5 4 0.0638 0.5000 0.1558 1
S S6 4 0.0713 0.0000 0.3864 1
S S7 4 0.0884 0.5000 0.6557 1
S S8 4 0.1146 0.0000 0.9497 1
S S9 4 0.2394 0.0000 0.3709 1
] | 1.714 | 0.4216 |
MP | K2Ga2Sb3 | data_[K16Ga16Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.0069]
_cell_length_b [7.3448]
_cell_length_c [16.8927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Ga2Sb3]
_chemical_formula_sum '[K16 Ga16 Sb24]'
_cell_volume [1861.8796]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0749 0.5250 0.8872 1
K K1 4 0.1435 0.0251 0.9921 1
K K2 4 0.3478 0.5397 0.9801 1
K K3 4 0.4436 0.0458 0.8920 1
Ga Ga4 4 0.0907 0.2088 0.7301 1
Ga Ga5 4 0.1823 0.7302 0.6760 1
Ga Ga6 4 0.3144 0.2159 0.6698 1
Ga Ga7 4 0.4080 0.7345 0.7399 1
Sb Sb8 4 0.0275 0.5332 0.6734 1
Sb Sb9 4 0.1636 0.0491 0.5993 1
Sb Sb10 4 0.2459 0.2119 0.8179 1
Sb Sb11 4 0.2521 0.6819 0.3216 1
Sb Sb12 4 0.3294 0.5575 0.6138 1
Sb Sb13 4 0.4747 0.0366 0.6653 1
] | 1.165 | 0.3434 |
MP | KTb2Cl7 | data_[K4Tb8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9755]
_cell_length_b [12.6734]
_cell_length_c [13.5814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KTb2Cl7]
_chemical_formula_sum '[K4 Tb8 Cl28]'
_cell_volume [1200.5305]
_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 0.2451 0.2002 0.0371 1
Tb Tb1 4 0.2242 0.5381 0.2376 1
Tb Tb2 4 0.2725 0.6592 0.7476 1
Cl Cl3 4 0.0018 0.7035 0.1750 1
Cl Cl4 4 0.0219 0.5746 0.8766 1
Cl Cl5 4 0.0542 0.5252 0.6359 1
Cl Cl6 4 0.2531 0.6861 0.3880 1
Cl Cl7 4 0.4570 0.0874 0.6250 1
Cl Cl8 4 0.4656 0.0571 0.8680 1
Cl Cl9 4 0.4831 0.6795 0.1743 1
] | 4.659 | 0.6555 |
MP | PH7(NO2)2 | data_[P4H28N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.7289]
_cell_length_b [7.9220]
_cell_length_c [10.7153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PH7(NO2)2]
_chemical_formula_sum '[P4 H28 N8 O16]'
_cell_volume [486.3035]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0950 0.1864 0.1533 1
H H1 4 0.0016 0.9845 0.2892 1
H H2 4 0.0252 0.9007 0.9124 1
H H3 4 0.0642 0.0455 0.5754 1
H H4 4 0.1401 0.6304 0.8221 1
H H5 4 0.1619 0.3092 0.6835 1
H H6 4 0.1731 0.6593 0.9786 1
H H7 4 0.2318 0.7699 0.4351 1
N N8 4 0.0479 0.6479 0.9063 1
N N9 4 0.0900 0.3018 0.5954 1
O O10 4 0.1313 0.0757 0.2739 1
O O11 4 0.1816 0.6886 0.3641 1
O O12 4 0.1843 0.3647 0.1823 1
O O13 4 0.2138 0.1044 0.0404 1
] | 5.413 | 0.6931 |
MP | CoH15Pd(NCl)5 | data_[Co4H60Pd4N20Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [16.6073]
_cell_length_b [9.4256]
_cell_length_c [8.1093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CoH15Pd(NCl)5]
_chemical_formula_sum '[Co4 H60 Pd4 N20 Cl20]'
_cell_volume [1269.3803]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0997 0.6438 0.4917 1
H H1 4 0.0012 0.6911 0.7236 1
H H2 4 0.0114 0.8402 0.6184 1
H H3 4 0.0117 0.2159 0.8508 1
H H4 4 0.0367 0.6931 0.2118 1
H H5 4 0.0742 0.8437 0.2819 1
H H6 4 0.0798 0.7933 0.7518 1
H H7 4 0.1137 0.4769 0.7349 1
H H8 4 0.1401 0.4274 0.3200 1
H H9 4 0.1508 0.5689 0.2019 1
Pd Pd10 4 0.1578 0.1642 0.5016 1
H H11 4 0.1642 0.8802 0.5444 1
H H12 4 0.1860 0.5973 0.7483 1
H H13 4 0.1957 0.4619 0.6218 1
H H14 4 0.2065 0.8069 0.3804 1
H H15 4 0.2198 0.5318 0.3380 1
H H16 4 0.2356 0.7564 0.5657 1
N N17 4 0.0422 0.7533 0.6627 1
N N18 4 0.0453 0.7523 0.3170 1
N N19 4 0.1548 0.5337 0.6671 1
N N20 4 0.1584 0.5315 0.3201 1
N N21 4 0.1858 0.7863 0.4971 1
Cl Cl22 4 0.0043 0.5137 0.9924 1
Cl Cl23 4 0.0287 0.0706 0.4972 1
Cl Cl24 4 0.1542 0.1704 0.7878 1
Cl Cl25 4 0.1587 0.1596 0.2147 1
Cl Cl26 4 0.2125 0.7629 0.0031 1
] | 1.623 | 0.4101 |
MP | Cs2GeSe4 | data_[Cs8Ge4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6315]
_cell_length_b [7.8414]
_cell_length_c [10.3864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6002]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2GeSe4]
_chemical_formula_sum '[Cs8 Ge4 Se16]'
_cell_volume [1084.3184]
_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 0.0918 0.5000 0.8581 1
Cs Cs1 4 0.1588 0.0000 0.2849 1
Ge Ge2 4 0.1573 0.0000 0.7019 1
Se Se3 8 0.0858 0.2464 0.5339 1
Se Se4 4 0.1256 0.0000 0.8957 1
Se Se5 4 0.1848 0.5000 0.2697 1
] | 1.682 | 0.4176 |
MP | LiCoPO4 | data_[Li8Co8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.0692]
_cell_length_b [18.7918]
_cell_length_c [5.0666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li8 Co8 P8 O32]'
_cell_volume [768.2814]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0656 0.0501 0.9368 1
Li Li1 4 0.1384 0.2660 0.7586 1
Co Co2 4 0.0015 0.4372 0.2523 1
Co Co3 4 0.1713 0.8387 0.7424 1
P P4 4 0.2010 0.1807 0.2504 1
P P5 4 0.2350 0.4285 0.7291 1
O O6 4 0.0504 0.1405 0.1188 1
O O7 4 0.0791 0.4688 0.6124 1
O O8 4 0.1069 0.9691 0.1697 1
O O9 4 0.1397 0.6393 0.6775 1
O O10 4 0.1721 0.1889 0.5437 1
O O11 4 0.2095 0.4214 0.0361 1
O O12 4 0.2129 0.2554 0.1108 1
O O13 4 0.2331 0.3531 0.6034 1
] | 2.818 | 0.5334 |
MP | Na3MnO3 | data_[Na12Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [9.7124]
_cell_length_b [9.7124]
_cell_length_c [4.3620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Na3MnO3]
_chemical_formula_sum '[Na12 Mn4 O12]'
_cell_volume [411.4752]
_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 0.1179 0.6337 0.0000 1
Na Na1 4 0.1605 0.8395 0.5000 1
Mn Mn2 4 0.1097 0.1097 0.0000 1
O O3 8 0.1050 0.3041 0.0000 1
O O4 4 0.0941 0.9059 0.0000 1
] | 0.99 | 0.3131 |
MP | Ba2TeO | data_[Ba4Te2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.1237]
_cell_length_b [5.1237]
_cell_length_c [10.1629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Ba2TeO]
_chemical_formula_sum '[Ba4 Te2 O2]'
_cell_volume [266.7991]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.5000 1
Ba Ba1 2 0.0000 0.5000 0.1682 1
Te Te2 2 0.0000 0.5000 0.8005 1
O O3 2 0.0000 0.5000 0.4122 1
] | 1.783 | 0.4301 |
MP | Li4CrSb(WO6)2 | data_[Li4Cr1Sb1W2O12]
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
Sb 2.0500 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1730]
_cell_length_b [5.4371]
_cell_length_c [7.5039]
_cell_angle_alpha [93.9205]
_cell_angle_beta [90.0358]
_cell_angle_gamma [90.0425]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4CrSb(WO6)2]
_chemical_formula_sum '[Li4 Cr1 Sb1 W2 O12]'
_cell_volume [210.5622]
_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 0.0029 0.5795 0.7336 1
Li Li1 1 0.4964 0.0632 0.1937 1
Li Li2 1 0.5040 0.0184 0.7563 1
Li Li3 1 0.9964 0.5676 0.2011 1
Cr Cr4 1 0.0009 0.0020 0.0012 1
Sb Sb5 1 0.4992 0.5019 0.4976 1
W W6 1 0.5019 0.4991 0.9982 1
W W7 1 0.9974 0.0048 0.4999 1
O O8 1 0.1167 0.9927 0.2611 1
O O9 1 0.1862 0.3069 0.5701 1
O O10 1 0.1982 0.6847 0.9507 1
O O11 1 0.3059 0.8076 0.5729 1
O O12 1 0.3165 0.1926 0.9521 1
O O13 1 0.3692 0.4896 0.2513 1
O O14 1 0.6268 0.4880 0.7481 1
O O15 1 0.6837 0.1786 0.4385 1
O O16 1 0.6948 0.7932 0.0594 1
O O17 1 0.7948 0.3053 0.0619 1
O O18 1 0.8208 0.6822 0.4386 1
O O19 1 0.8871 0.9844 0.7425 1
] | 1.687 | 0.4182 |
MP | BaIF | data_[Ba2I2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.7222]
_cell_length_b [4.7222]
_cell_length_c [8.0988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaIF]
_chemical_formula_sum '[Ba2 I2 F2]'
_cell_volume [180.5990]
_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 0.8292 1
I I1 2 0.0000 0.5000 0.3483 1
F F2 2 0.0000 0.0000 0.0000 1
] | 4.026 | 0.6193 |
MP | KSb | data_[K8Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3061]
_cell_length_b [7.0845]
_cell_length_c [13.5966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSb]
_chemical_formula_sum '[K8 Sb8]'
_cell_volume [637.5998]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2186 0.1017 0.8302 1
K K1 4 0.2435 0.6661 0.0344 1
Sb Sb2 4 0.3210 0.1656 0.1236 1
Sb Sb3 4 0.3225 0.6013 0.7868 1
] | 0.825 | 0.2811 |
MP | Sr3(BN2)2 | data_[Sr9B6N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pm-3m]
_cell_length_a [7.6901]
_cell_length_b [7.6901]
_cell_length_c [7.6901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Sr3(BN2)2]
_chemical_formula_sum '[Sr9 B6 N12]'
_cell_volume [454.7696]
_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 8 0.2634 0.2634 0.2634 1
Sr Sr1 1 0.0000 0.0000 0.0000 1
B B2 3 0.0000 0.0000 0.5000 1
B B3 3 0.0000 0.5000 0.5000 1
N N4 6 0.0000 0.0000 0.3253 1
N N5 6 0.1749 0.5000 0.5000 1
] | 1.91 | 0.445 |
MP | KTaSi2O7 | data_[K4Ta4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.8908]
_cell_length_b [8.8908]
_cell_length_c [7.9998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [KTaSi2O7]
_chemical_formula_sum '[K4 Ta4 Si8 O28]'
_cell_volume [632.3604]
_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 0.1777 0.3223 0.0000 1
Ta Ta1 4 0.0000 0.0000 0.2489 1
Si Si2 8 0.1234 0.6234 0.2999 1
O O3 16 0.0763 0.7885 0.2330 1
O O4 4 0.0000 0.5000 0.2265 1
O O5 4 0.1177 0.6177 0.5000 1
O O6 2 0.0000 0.0000 0.0000 1
O O7 2 0.0000 0.0000 0.5000 1
] | 3.599 | 0.5919 |
MP | Ba3B(PO4)3 | data_[Ba24B8P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [7.1950]
_cell_length_b [14.4787]
_cell_length_c [22.6214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [Ba3B(PO4)3]
_chemical_formula_sum '[Ba24 B8 P24 O96]'
_cell_volume [2356.5608]
_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 16 0.1506 0.1130 0.6760 1
Ba Ba1 8 0.2500 0.0693 0.0000 1
B B2 8 0.0000 0.2500 0.4172 1
P P3 16 0.1645 0.1240 0.8407 1
P P4 8 0.2500 0.1757 0.5000 1
O O5 16 0.0014 0.1650 0.8827 1
O O6 16 0.0547 0.0776 0.7905 1
O O7 16 0.0993 0.1160 0.5282 1
O O8 16 0.1705 0.2515 0.9541 1
O O9 16 0.2044 0.2993 0.6801 1
O O10 16 0.2291 0.0515 0.1220 1
] | 5.05 | 0.6756 |
MP | KNbSi2O7 | data_[K4Nb4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [8.8774]
_cell_length_b [8.8774]
_cell_length_c [8.2744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [KNbSi2O7]
_chemical_formula_sum '[K4 Nb4 Si8 O28]'
_cell_volume [652.0883]
_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 0.1781 0.6781 0.9919 1
Nb Nb1 2 0.0000 0.0000 0.2177 1
Nb Nb2 2 0.0000 0.0000 0.7205 1
Si Si3 4 0.1235 0.3765 0.3028 1
Si Si4 4 0.1239 0.3761 0.6930 1
O O5 8 0.0764 0.2128 0.2327 1
O O6 8 0.0765 0.2120 0.7629 1
O O7 4 0.1198 0.3802 0.4978 1
O O8 2 0.0000 0.0000 0.5026 1
O O9 2 0.0000 0.0000 0.9989 1
O O10 2 0.0000 0.5000 0.2316 1
O O11 2 0.0000 0.5000 0.7638 1
] | 3.52 | 0.5866 |
MP | Rb2S2O7 | data_[Rb8S8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7699]
_cell_length_b [7.7420]
_cell_length_c [15.2922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2S2O7]
_chemical_formula_sum '[Rb8 S8 O28]'
_cell_volume [796.9853]
_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 0.2022 0.1231 0.8430 1
Rb Rb1 4 0.3230 0.2258 0.1307 1
S S2 4 0.2331 0.7241 0.1124 1
S S3 4 0.2390 0.6737 0.9205 1
O O4 4 0.0468 0.6806 0.5635 1
O O5 4 0.0534 0.7301 0.3623 1
O O6 4 0.2349 0.5984 0.0232 1
O O7 4 0.2469 0.5918 0.1836 1
O O8 4 0.2490 0.5133 0.8740 1
O O9 4 0.4089 0.6653 0.6515 1
O O10 4 0.4149 0.7164 0.4585 1
] | 4.984 | 0.6723 |
MP | POs6C18ClO18 | data_[P2Os12C36Cl2O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2222]
_cell_length_b [10.4282]
_cell_length_c [17.5357]
_cell_angle_alpha [91.5021]
_cell_angle_beta [90.8712]
_cell_angle_gamma [114.6937]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [POs6C18ClO18]
_chemical_formula_sum '[P2 Os12 C36 Cl2 O36]'
_cell_volume [1531.0611]
_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
[
P P0 2 0.1596 0.3022 0.7512 1
Os Os1 2 0.0334 0.3299 0.6308 1
Os Os2 2 0.0616 0.9106 0.2018 1
Os Os3 2 0.1700 0.3608 0.8820 1
Os Os4 2 0.1727 0.1250 0.6720 1
Os Os5 2 0.2443 0.5504 0.7510 1
Os Os6 2 0.4302 0.3752 0.7767 1
C C7 2 0.0049 0.9841 0.6119 1
C C8 2 0.0092 0.6041 0.0897 1
C C9 2 0.0134 0.5122 0.3922 1
C C10 2 0.0526 0.9991 0.8468 1
C C11 2 0.0719 0.6041 0.7647 1
C C12 2 0.1043 0.7956 0.4476 1
C C13 2 0.1696 0.2329 0.9582 1
C C14 2 0.1925 0.9233 0.1144 1
C C15 2 0.1986 0.0872 0.2501 1
C C16 2 0.2105 0.3960 0.5666 1
C C17 2 0.2559 0.0012 0.7139 1
C C18 2 0.3223 0.5127 0.9436 1
C C19 2 0.3237 0.1741 0.5922 1
C C20 2 0.3449 0.6548 0.6640 1
C C21 2 0.3875 0.6992 0.8176 1
C C22 2 0.4183 0.4740 0.1616 1
C C23 2 0.4343 0.5746 0.3093 1
C C24 2 0.4779 0.2376 0.8280 1
Cl Cl25 2 0.1914 0.7824 0.2784 1
O O26 2 0.0288 0.4138 0.4137 1
O O27 2 0.0299 0.3592 0.2262 1
O O28 2 0.0988 0.1030 0.4237 1
O O29 2 0.1181 0.5811 0.0730 1
O O30 2 0.1213 0.9409 0.8757 1
O O31 2 0.1674 0.1584 0.0069 1
O O32 2 0.1910 0.8675 0.4953 1
O O33 2 0.2633 0.9350 0.0592 1
O O34 2 0.2789 0.1975 0.2774 1
O O35 2 0.3113 0.9265 0.7355 1
O O36 2 0.3176 0.4388 0.5261 1
O O37 2 0.3213 0.3815 0.1257 1
O O38 2 0.3500 0.5413 0.3608 1
O O39 2 0.4065 0.7224 0.6123 1
O O40 2 0.4125 0.5985 0.9853 1
O O41 2 0.4184 0.1980 0.5454 1
O O42 2 0.4743 0.7962 0.8545 1
O O43 2 0.4873 0.8417 0.1392 1
] | 2.241 | 0.4806 |
MP | PrSiP3 | data_[Pr8Si8P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.8974]
_cell_length_b [25.4964]
_cell_length_c [5.7247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [PrSiP3]
_chemical_formula_sum '[Pr8 Si8 P24]'
_cell_volume [860.7819]
_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
[
Pr Pr0 4 0.0237 0.0896 0.7542 1
Pr Pr1 4 0.0239 0.4021 0.2527 1
Si Si2 4 0.0556 0.7947 0.8365 1
Si Si3 4 0.1155 0.2910 0.8341 1
P P4 4 0.0167 0.3727 0.7506 1
P P5 4 0.0190 0.7892 0.2284 1
P P6 4 0.0276 0.1233 0.2518 1
P P7 4 0.0826 0.2843 0.2262 1
P P8 4 0.1841 0.5027 0.9637 1
P P9 4 0.1874 0.5015 0.5617 1
] | 0.257 | 0.1297 |
MP | B3H5 | data_[B24H40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.7172]
_cell_length_b [9.5067]
_cell_length_c [8.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [B3H5]
_chemical_formula_sum '[B24 H40]'
_cell_volume [652.8040]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 8 0.1066 0.0718 0.8212 1
B B1 8 0.1831 0.2080 0.7101 1
B B2 4 0.0000 0.2401 0.8222 1
B B3 4 0.0000 0.3006 0.6369 1
H H4 8 0.1236 0.2328 0.5666 1
H H5 8 0.1740 0.2447 0.2082 1
H H6 8 0.1759 0.0689 0.6838 1
H H7 8 0.2088 0.0244 0.9083 1
H H8 4 0.0000 0.3195 0.9261 1
H H9 4 0.0000 0.4187 0.5923 1
] | 3.873 | 0.6098 |
MP | K2FeH2OF5 | data_[K8Fe4H8O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9761]
_cell_length_b [8.0288]
_cell_length_c [7.9488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2FeH2OF5]
_chemical_formula_sum '[K8 Fe4 H8 O4 F20]'
_cell_volume [632.4343]
_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 0.2026 0.4987 0.0372 1
Fe Fe1 4 0.0000 0.2029 0.2500 1
H H2 8 0.0272 0.1238 0.6540 1
O O3 4 0.0000 0.0554 0.7500 1
F F4 8 0.0745 0.2033 0.4912 1
F F5 8 0.1825 0.1954 0.1873 1
F F6 4 0.0000 0.4453 0.2500 1
] | 2.788 | 0.5309 |
MP | K2InAgBr6 | data_[K8In4Ag4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0893]
_cell_length_b [11.0893]
_cell_length_c [11.0893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2InAgBr6]
_chemical_formula_sum '[K8 In4 Ag4 Br24]'
_cell_volume [1363.6938]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2452 1
] | 0.188 | 0.1034 |
MP | Na5Hf2F13 | data_[Na10Hf4F26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6811]
_cell_length_b [5.5552]
_cell_length_c [8.4984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na5Hf2F13]
_chemical_formula_sum '[Na10 Hf4 F26]'
_cell_volume [547.0213]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1626 0.5000 0.4291 1
Na Na1 4 0.2222 0.0000 0.1550 1
Na Na2 2 0.0000 0.5000 0.0000 1
Hf Hf3 4 0.0730 0.0000 0.7434 1
F F4 8 0.0606 0.2363 0.2500 1
F F5 8 0.1331 0.2232 0.9288 1
F F6 8 0.1805 0.2354 0.6443 1
F F7 2 0.0000 0.0000 0.5000 1
] | 6.664 | 0.7457 |
MP | KVOF3 | data_[K8V8O8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [Pnma]
_cell_length_a [7.3598]
_cell_length_b [7.6814]
_cell_length_c [13.4285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KVOF3]
_chemical_formula_sum '[K8 V8 O8 F24]'
_cell_volume [759.1626]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0906 0.7500 0.6029 1
K K1 4 0.1744 0.2500 0.6448 1
V V2 8 0.1357 0.5041 0.8970 1
O O3 8 0.1189 0.5417 0.7772 1
F F4 8 0.1152 0.5525 0.4164 1
F F5 8 0.1230 0.0356 0.0597 1
F F6 4 0.0734 0.2500 0.8885 1
F F7 4 0.1992 0.7500 0.9399 1
] | 2.79 | 0.5311 |
MP | K4Mn2H16S4O23 | data_[K4Mn2H16S4O23]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.9509]
_cell_length_b [8.1046]
_cell_length_c [9.7568]
_cell_angle_alpha [86.2712]
_cell_angle_beta [86.5982]
_cell_angle_gamma [80.7985]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K4Mn2H16S4O23]
_chemical_formula_sum '[K4 Mn2 H16 S4 O23]'
_cell_volume [618.5467]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0884 0.5920 0.2561 1
K K1 1 0.3925 0.9090 0.7496 1
K K2 1 0.5817 0.1004 0.2285 1
K K3 1 0.9099 0.4198 0.7271 1
Mn Mn4 1 0.5059 0.5045 0.5005 1
Mn Mn5 1 0.9970 0.0016 0.9927 1
H H6 1 0.0589 0.0439 0.3004 1
H H7 1 0.0646 0.0700 0.7069 1
H H8 1 0.1672 0.6643 0.6213 1
H H9 1 0.2288 0.6541 0.9656 1
H H10 1 0.2655 0.5584 0.7396 1
H H11 1 0.3376 0.8290 0.3805 1
H H12 1 0.3447 0.7667 0.0326 1
H H13 1 0.4401 0.7369 0.2590 1
H H14 1 0.5572 0.2560 0.7428 1
H H15 1 0.6580 0.2397 0.9575 1
H H16 1 0.6610 0.1821 0.6130 1
H H17 1 0.7314 0.4360 0.2578 1
H H18 1 0.7747 0.3481 0.0288 1
H H19 1 0.8264 0.3353 0.3787 1
H H20 1 0.9211 0.9221 0.2842 1
H H21 1 0.9716 0.9060 0.6992 1
S S22 1 0.2436 0.2454 0.3938 1
S S23 1 0.2616 0.2622 0.8884 1
S S24 1 0.7326 0.7387 0.1143 1
S S25 1 0.7399 0.7672 0.6105 1
O O26 1 0.0585 0.2969 0.4313 1
O O27 1 0.1701 0.1662 0.9963 1
O O28 1 0.2127 0.4460 0.9047 1
O O29 1 0.2157 0.2223 0.7506 1
O O30 1 0.2290 0.7662 0.9994 1
O O31 1 0.2816 0.2928 0.2472 1
O O32 1 0.2838 0.6306 0.6555 1
O O33 1 0.2934 0.0604 0.4213 1
O O34 1 0.3464 0.3342 0.4797 1
O O35 1 0.3718 0.7161 0.3458 1
O O36 1 0.4506 0.2093 0.9007 1
O O37 1 0.5449 0.7881 0.0979 1
O O38 1 0.6312 0.2852 0.6614 1
O O39 1 0.6888 0.7179 0.7576 1
O O40 1 0.7108 0.6174 0.5273 1
O O41 1 0.7125 0.3595 0.3393 1
O O42 1 0.7714 0.7848 0.2534 1
O O43 1 0.7722 0.2369 0.9943 1
O O44 1 0.7853 0.5544 0.1033 1
O O45 1 0.8285 0.8312 0.0078 1
O O46 1 0.9379 0.7567 0.6020 1
O O47 1 0.9938 0.9960 0.2346 1
O O48 1 0.9963 0.9961 0.7602 1
] | 3.4 | 0.5782 |
MP | Ti3Sn5S12 | data_[Ti3Sn5S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.1336]
_cell_length_b [3.6446]
_cell_length_c [13.6458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ti3Sn5S12]
_chemical_formula_sum '[Ti3 Sn5 S12]'
_cell_volume [454.1743]
_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
[
Ti Ti0 1 0.1578 0.0000 0.0472 1
Ti Ti1 1 0.3295 0.5000 0.5552 1
Ti Ti2 1 0.8440 0.5000 0.9533 1
Sn Sn3 1 0.0390 0.0000 0.6703 1
Sn Sn4 1 0.4574 0.5000 0.1665 1
Sn Sn5 1 0.5452 0.0000 0.8297 1
Sn Sn6 1 0.6572 0.0000 0.4510 1
Sn Sn7 1 0.9696 0.5000 0.3246 1
S S8 1 0.0089 0.0000 0.8962 1
S S9 1 0.1764 0.0000 0.4933 1
S S10 1 0.2370 0.5000 0.7155 1
S S11 1 0.2643 0.0000 0.2100 1
S S12 1 0.3151 0.5000 0.9904 1
S S13 1 0.4732 0.5000 0.3972 1
S S14 1 0.5034 0.0000 0.6089 1
S S15 1 0.6849 0.0000 0.0078 1
S S16 1 0.7376 0.5000 0.7887 1
S S17 1 0.7724 0.0000 0.2813 1
S S18 1 0.8361 0.5000 0.5095 1
S S19 1 0.9910 0.5000 0.1037 1
] | 0.346 | 0.1599 |
MP | BaSi(HO2)2 | data_[Ba4Si4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1979]
_cell_length_b [7.5542]
_cell_length_c [7.7029]
_cell_angle_alpha [89.9169]
_cell_angle_beta [89.6760]
_cell_angle_gamma [78.1444]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaSi(HO2)2]
_chemical_formula_sum '[Ba4 Si4 H8 O16]'
_cell_volume [409.8996]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0834 0.7865 0.2049 1
Ba Ba1 2 0.4141 0.7180 0.7052 1
Si Si2 2 0.0945 0.2564 0.2644 1
Si Si3 2 0.4050 0.2516 0.7643 1
H H4 2 0.0975 0.5330 0.5663 1
H H5 2 0.2268 0.4158 0.9902 1
H H6 2 0.2734 0.0980 0.4908 1
H H7 2 0.4058 0.9653 0.0786 1
O O8 2 0.0311 0.8381 0.8643 1
O O9 2 0.0440 0.6624 0.5586 1
O O10 2 0.2008 0.4094 0.1877 1
O O11 2 0.2509 0.4220 0.8574 1
O O12 2 0.2546 0.0908 0.3575 1
O O13 2 0.2943 0.1012 0.6898 1
O O14 2 0.4568 0.8369 0.0619 1
O O15 2 0.4662 0.6598 0.3677 1
] | 4.351 | 0.6385 |
MP | SnF2 | data_[Sn4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [5.2302]
_cell_length_b [5.2302]
_cell_length_c [8.4917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [SnF2]
_chemical_formula_sum '[Sn4 F8]'
_cell_volume [232.2884]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0038 0.0038 0.5000 1
F F1 8 0.1421 0.2567 0.1715 1
] | 3.249 | 0.5673 |
MP | LaFeTeO6 | data_[La2Fe2Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.2693]
_cell_length_b [5.2693]
_cell_length_c [10.4295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [LaFeTeO6]
_chemical_formula_sum '[La2 Fe2 Te2 O12]'
_cell_volume [250.7822]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.0000 1
Fe Fe1 2 0.3333 0.6667 0.2500 1
Te Te2 2 0.3333 0.6667 0.7500 1
O O3 12 0.0126 0.3779 0.6441 1
] | 2.478 | 0.5035 |
MP | Li6Cu(B2O5)2 | data_[Li6Cu1B4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
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 [3.3653]
_cell_length_b [6.7680]
_cell_length_c [9.3662]
_cell_angle_alpha [78.8050]
_cell_angle_beta [89.6004]
_cell_angle_gamma [86.2232]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6Cu(B2O5)2]
_chemical_formula_sum '[Li6 Cu1 B4 O10]'
_cell_volume [208.8093]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0297 0.4806 0.3527 1
Li Li1 2 0.4286 0.7911 0.5300 1
Li Li2 2 0.4853 0.6529 0.1239 1
Cu Cu3 1 0.0000 0.0000 0.0000 1
B B4 2 0.1236 0.1474 0.6862 1
B B5 2 0.3845 0.7811 0.7898 1
O O6 2 0.0247 0.2015 0.8157 1
O O7 2 0.0575 0.2790 0.5562 1
O O8 2 0.3196 0.9587 0.6766 1
O O9 2 0.3540 0.7935 0.9313 1
O O10 2 0.4704 0.6090 0.7351 1
] | 1.088 | 0.3304 |
MP | Ba(AlCl4)2 | data_[Ba2Al4Cl16]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.1532]
_cell_length_b [7.2368]
_cell_length_c [12.8024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9013]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba(AlCl4)2]
_chemical_formula_sum '[Ba2 Al4 Cl16]'
_cell_volume [741.7472]
_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 0.5000 0.1477 0.7500 1
Al Al1 4 0.2997 0.2740 0.0589 1
Cl Cl2 4 0.1673 0.0635 0.1291 1
Cl Cl3 4 0.2269 0.2776 0.8877 1
Cl Cl4 4 0.2528 0.4560 0.6189 1
Cl Cl5 4 0.4380 0.2029 0.3966 1
] | 5.389 | 0.6919 |
MP | CsPr(WO4)2 | data_[Cs4Pr4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pr 1.1300 1.8500 1.0600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0894]
_cell_length_b [11.0533]
_cell_length_c [7.6605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsPr(WO4)2]
_chemical_formula_sum '[Cs4 Pr4 W8 O32]'
_cell_volume [721.9708]
_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 0.1965 0.7500 1
Pr Pr1 4 0.0000 0.2243 0.2500 1
W W2 8 0.1889 0.4949 0.2186 1
O O3 8 0.0212 0.3941 0.4701 1
O O4 8 0.1390 0.0788 0.2003 1
O O5 8 0.1825 0.4375 0.9341 1
O O6 8 0.2268 0.1539 0.6354 1
] | 3.568 | 0.5898 |
MP | Ta2Pt3S8 | data_[Ta4Pt6S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.5395]
_cell_length_b [14.6912]
_cell_length_c [3.4900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ta2Pt3S8]
_chemical_formula_sum '[Ta4 Pt6 S16]'
_cell_volume [540.3814]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.2064 0.1196 0.5000 1
Pt Pt1 4 0.1298 0.7202 0.0000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
S S3 4 0.0403 0.1571 0.0000 1
S S4 4 0.0595 0.6228 0.5000 1
S S5 4 0.2239 0.9975 0.0000 1
S S6 4 0.2470 0.2845 0.5000 1
] | 0.68 | 0.2497 |
MP | Gd3TaO7 | data_[Gd12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.7743]
_cell_length_b [7.4421]
_cell_length_c [7.5946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Gd3TaO7]
_chemical_formula_sum '[Gd12 Ta4 O28]'
_cell_volume [608.9535]
_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
[
Gd Gd0 8 0.2295 0.2894 0.2500 1
Gd Gd1 4 0.0000 0.0000 0.0000 1
Ta Ta2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1284 0.3096 0.5361 1
O O4 8 0.1317 0.0223 0.2500 1
O O5 4 0.0000 0.4237 0.2500 1
] | 2.557 | 0.5108 |
MP | NaLi2MnPCO7 | data_[Na4Li8Mn4P4C4O28]
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
Mn 1.5500 1.4000 0.6483
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 [P1]
_cell_length_a [6.6522]
_cell_length_b [8.7187]
_cell_length_c [10.0803]
_cell_angle_alpha [89.0036]
_cell_angle_beta [89.9528]
_cell_angle_gamma [89.8869]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLi2MnPCO7]
_chemical_formula_sum '[Na4 Li8 Mn4 P4 C4 O28]'
_cell_volume [584.5592]
_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 1 0.0030 0.2516 0.1244 1
Na Na1 1 0.4996 0.7485 0.3763 1
Na Na2 1 0.7459 0.0842 0.8779 1
Na Na3 1 0.7479 0.0843 0.3786 1
Li Li4 1 0.0159 0.7338 0.3844 1
Li Li5 1 0.0197 0.7347 0.8856 1
Li Li6 1 0.2459 0.9178 0.6280 1
Li Li7 1 0.2509 0.9127 0.1234 1
Li Li8 1 0.4822 0.7365 0.8821 1
Li Li9 1 0.5180 0.2680 0.1153 1
Li Li10 1 0.5222 0.2669 0.6139 1
Li Li11 1 0.9795 0.2651 0.6169 1
Mn Mn12 1 0.2523 0.3598 0.3917 1
Mn Mn13 1 0.2528 0.3578 0.8843 1
Mn Mn14 1 0.7515 0.6420 0.1089 1
Mn Mn15 1 0.7534 0.6446 0.6159 1
P P16 1 0.2502 0.5934 0.6512 1
P P17 1 0.2506 0.5929 0.1454 1
P P18 1 0.7499 0.4125 0.8495 1
P P19 1 0.7517 0.4128 0.3555 1
C C20 1 0.2430 0.0460 0.3659 1
C C21 1 0.2502 0.0415 0.8658 1
C C22 1 0.7427 0.9458 0.1323 1
C C23 1 0.7509 0.9505 0.6334 1
O O24 1 0.0669 0.6819 0.0881 1
O O25 1 0.0693 0.6886 0.5978 1
O O26 1 0.2216 0.9029 0.3361 1
O O27 1 0.2341 0.5819 0.3001 1
O O28 1 0.2458 0.5865 0.8068 1
O O29 1 0.2471 0.0884 0.9879 1
O O30 1 0.2475 0.4234 0.6031 1
O O31 1 0.2505 0.0898 0.4884 1
O O32 1 0.2510 0.8959 0.8399 1
O O33 1 0.2528 0.1408 0.7676 1
O O34 1 0.2581 0.1477 0.2695 1
O O35 1 0.2680 0.4263 0.0939 1
O O36 1 0.4335 0.6943 0.1038 1
O O37 1 0.4373 0.6845 0.6046 1
O O38 1 0.5667 0.3259 0.4140 1
O O39 1 0.5670 0.3206 0.9044 1
O O40 1 0.7237 0.0944 0.1416 1
O O41 1 0.7348 0.4182 0.2005 1
O O42 1 0.7465 0.4134 0.6939 1
O O43 1 0.7472 0.5822 0.8951 1
O O44 1 0.7483 0.8848 0.5188 1
O O45 1 0.7493 0.8822 0.0171 1
O O46 1 0.7514 0.1002 0.6403 1
O O47 1 0.7530 0.8653 0.7401 1
O O48 1 0.7558 0.8600 0.2384 1
O O49 1 0.7681 0.5791 0.4045 1
O O50 1 0.9370 0.3143 0.3989 1
O O51 1 0.9381 0.3229 0.8981 1
] | 3.747 | 0.6018 |
MP | Pr6CoBr10 | data_[Pr6Co1Br10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Co 1.8800 1.3500 0.7683
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6893]
_cell_length_b [9.4334]
_cell_length_c [9.6083]
_cell_angle_alpha [109.7809]
_cell_angle_beta [107.0439]
_cell_angle_gamma [97.0300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pr6CoBr10]
_chemical_formula_sum '[Pr6 Co1 Br10]'
_cell_volume [607.7026]
_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
[
Pr Pr0 2 0.0206 0.8967 0.6936 1
Pr Pr1 2 0.1212 0.7621 0.0429 1
Pr Pr2 2 0.3701 0.1911 0.1449 1
Co Co3 1 0.0000 0.0000 0.0000 1
Br Br4 2 0.0884 0.8288 0.3655 1
Br Br5 2 0.1932 0.6383 0.7338 1
Br Br6 2 0.2578 0.4608 0.0827 1
Br Br7 2 0.3730 0.2789 0.4685 1
Br Br8 2 0.4495 0.0802 0.8257 1
] | 0.098 | 0.0634 |
MP | Nd3S2Br5 | data_[Nd12S8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2565]
_cell_length_b [22.7873]
_cell_length_c [6.9273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd3S2Br5]
_chemical_formula_sum '[Nd12 S8 Br20]'
_cell_volume [1145.4652]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1198 0.6037 0.5550 1
Nd Nd1 4 0.0472 0.7500 0.9432 1
S S2 8 0.1662 0.1745 0.3018 1
Br Br3 8 0.0211 0.1199 0.8486 1
Br Br4 8 0.1781 0.0211 0.3334 1
Br Br5 4 0.1704 0.7500 0.3646 1
] | 2.85 | 0.5361 |
MP | SiO2 | data_[Si17O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [13.2197]
_cell_length_b [13.2197]
_cell_length_c [5.0879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si17 O34]'
_cell_volume [889.1637]
_cell_formula_units_Z [17]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0494 0.2153 0.7314 1
Si Si1 4 0.1163 0.5173 0.2741 1
Si Si2 4 0.1492 0.6502 0.7556 1
Si Si3 4 0.1687 0.2882 0.2339 1
Si Si4 1 0.0000 0.0000 0.5000 1
O O5 4 0.0315 0.0946 0.6884 1
O O6 4 0.0566 0.7259 0.6780 1
O O7 4 0.0892 0.2354 0.0298 1
O O8 4 0.1163 0.5864 0.0125 1
O O9 4 0.1353 0.2576 0.5311 1
O O10 4 0.1702 0.4105 0.2040 1
O O11 4 0.1753 0.5741 0.5128 1
O O12 4 0.2497 0.7165 0.8210 1
O O13 2 0.0000 0.5000 0.3701 1
] | 5.98 | 0.7182 |
MP | Rb2Cr2O7 | data_[Rb4Cr4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6172]
_cell_length_b [7.8154]
_cell_length_c [8.0520]
_cell_angle_alpha [108.9742]
_cell_angle_beta [90.8811]
_cell_angle_gamma [110.1914]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2Cr2O7]
_chemical_formula_sum '[Rb4 Cr4 O14]'
_cell_volume [421.0279]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1883 0.4162 0.2527 1
Rb Rb1 2 0.3788 0.9925 0.7476 1
Cr Cr2 2 0.0839 0.8794 0.2234 1
Cr Cr3 2 0.2989 0.4771 0.7555 1
O O4 2 0.0277 0.0634 0.3340 1
O O5 2 0.1274 0.3373 0.8591 1
O O6 2 0.1768 0.9169 0.0508 1
O O7 2 0.1939 0.5612 0.6395 1
O O8 2 0.2350 0.8487 0.3476 1
O O9 2 0.4011 0.3423 0.6272 1
O O10 2 0.4592 0.6595 0.9100 1
] | 2.713 | 0.5245 |
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