Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | Tb2EuSe4 | data_[Tb8Eu4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Eu 1.2000 1.8500 1.1985
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.5103]
_cell_length_b [4.1560]
_cell_length_c [15.0007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tb2EuSe4]
_chemical_formula_sum '[Tb8 Eu4 Se16]'
_cell_volume [779.9342]
_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 0.0690 0.7500 0.1102 1
Tb Tb1 4 0.0805 0.7500 0.5991 1
Eu Eu2 4 0.2426 0.7500 0.3367 1
Se Se3 4 0.0216 0.2500 0.7161 1
Se Se4 4 0.0882 0.7500 0.9197 1
Se Se5 4 0.1343 0.2500 0.4708 1
Se Se6 4 0.2088 0.2500 0.1785 1
] | 0.193 | 0.0 | 0.1054 | 0.0 |
MP | LaTa2NO5 | data_[La4Ta8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5294]
_cell_length_b [7.7412]
_cell_length_c [11.3056]
_cell_angle_alpha [90.0320]
_cell_angle_beta [89.9977]
_cell_angle_gamma [90.0161]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaTa2NO5]
_chemical_formula_sum '[La4 Ta8 N4 O20]'
_cell_volume [483.9212]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0481 0.7542 0.5383 1
La La1 1 0.4467 0.7524 0.0394 1
La La2 1 0.5517 0.2476 0.9629 1
La La3 1 0.9547 0.2476 0.4571 1
Ta Ta4 1 0.0349 0.4929 0.8584 1
Ta Ta5 1 0.0353 0.9960 0.8511 1
Ta Ta6 1 0.4583 0.0029 0.3571 1
Ta Ta7 1 0.4611 0.4965 0.3567 1
Ta Ta8 1 0.5426 0.4964 0.6428 1
Ta Ta9 1 0.5533 0.0009 0.6464 1
Ta Ta10 1 0.9609 0.5043 0.1434 1
Ta Ta11 1 0.9625 0.9977 0.1415 1
N N12 1 0.0463 0.7497 0.1459 1
N N13 1 0.5481 0.2510 0.3569 1
N N14 1 0.8702 0.9411 0.7075 1
N N15 1 0.9555 0.2516 0.8550 1
O O16 1 0.1267 0.0570 0.2896 1
O O17 1 0.1280 0.4438 0.2900 1
O O18 1 0.1561 0.7511 0.8789 1
O O19 1 0.2281 0.4647 0.0234 1
O O20 1 0.2336 0.0369 0.0282 1
O O21 1 0.2712 0.4666 0.5254 1
O O22 1 0.2715 0.0335 0.5212 1
O O23 1 0.3503 0.7496 0.3792 1
O O24 1 0.3716 0.4485 0.7870 1
O O25 1 0.3736 0.0537 0.7889 1
O O26 1 0.4501 0.7489 0.6425 1
O O27 1 0.6280 0.5557 0.2111 1
O O28 1 0.6282 0.9449 0.2113 1
O O29 1 0.6422 0.2522 0.6219 1
O O30 1 0.7277 0.9633 0.4758 1
O O31 1 0.7283 0.5369 0.4783 1
O O32 1 0.7696 0.5361 0.9768 1
O O33 1 0.7728 0.9646 0.9769 1
O O34 1 0.8472 0.2505 0.1220 1
O O35 1 0.8651 0.5588 0.7111 1
] | 2.163 | 0.034 | 0.4726 | 0.0402 |
MP | Tm4CdS7 | data_[Tm8Cd2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.6083]
_cell_length_b [3.7877]
_cell_length_c [11.4850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tm4CdS7]
_chemical_formula_sum '[Tm8 Cd2 S14]'
_cell_volume [530.0132]
_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
[
Tm Tm0 2 0.1932 0.5000 0.8049 1
Tm Tm1 2 0.3059 0.0000 0.1981 1
Tm Tm2 2 0.3848 0.5000 0.5722 1
Tm Tm3 2 0.4998 0.5000 0.0020 1
Cd Cd4 2 0.1152 0.0000 0.4206 1
S S5 2 0.0395 0.0000 0.7856 1
S S6 2 0.1589 0.5000 0.0493 1
S S7 2 0.2443 0.5000 0.3509 1
S S8 2 0.2595 0.0000 0.6485 1
S S9 2 0.3405 0.0000 0.9486 1
S S10 2 0.4598 0.5000 0.2158 1
S S11 2 0.4987 0.0000 0.5035 1
] | 1.206 | 0.067 | 0.35 | 0.0682 |
MP | Mg30AlNiO32 | data_[Mg30Al1Ni1O32]
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 [P4/mmm]
_cell_length_a [8.4733]
_cell_length_b [8.4733]
_cell_length_c [8.5564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30AlNiO32]
_chemical_formula_sum '[Mg30 Al1 Ni1 O32]'
_cell_volume [614.3153]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2475 0.2530 1
Mg Mg1 8 0.2494 0.5000 0.2511 1
Mg Mg2 4 0.2479 0.2479 0.5000 1
Mg Mg3 4 0.2501 0.2501 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Al Al8 1 0.0000 0.0000 0.0000 1
Ni Ni9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2493 0.2493 0.2498 1
O O11 4 0.0000 0.2408 0.0000 1
O O12 4 0.0000 0.2561 0.5000 1
O O13 4 0.0000 0.5000 0.2473 1
O O14 4 0.2486 0.5000 0.0000 1
O O15 4 0.2504 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2158 1
O O17 2 0.5000 0.5000 0.2490 1
] | 1.786 | 0.033 | 0.4305 | 0.0392 |
MP | LiLa3MnO7 | data_[Li2La6Mn2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5657]
_cell_length_b [5.4472]
_cell_length_c [10.5106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3279]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiLa3MnO7]
_chemical_formula_sum '[Li2 La6 Mn2 O14]'
_cell_volume [307.3206]
_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 0.3484 0.7500 0.1876 1
La La1 2 0.0509 0.2500 0.6411 1
La La2 2 0.2480 0.2500 1.0000 1
La La3 2 0.4213 0.2500 0.3586 1
Mn Mn4 2 0.1611 0.7500 0.8079 1
O O5 4 0.0736 0.0054 0.1734 1
O O6 4 0.3838 0.5042 0.7832 1
O O7 2 0.0045 0.7500 0.6018 1
O O8 2 0.3108 0.7500 0.9898 1
O O9 2 0.3938 0.7500 0.4183 1
] | 2.28 | 0.045 | 0.4845 | 0.0501 |
MP | Mg30MnFeO32 | data_[Mg30Mn1Fe1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5360]
_cell_length_b [8.5360]
_cell_length_c [8.5418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30MnFeO32]
_chemical_formula_sum '[Mg30 Mn1 Fe1 O32]'
_cell_volume [622.3911]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2507 0.2505 1
Mg Mg1 8 0.2498 0.5000 0.2499 1
Mg Mg2 4 0.2504 0.2504 0.5000 1
Mg Mg3 4 0.2507 0.2507 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Mn Mn8 1 0.0000 0.0000 0.0000 1
Fe Fe9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2496 0.2496 0.2501 1
O O11 4 0.0000 0.2539 0.5000 1
O O12 4 0.0000 0.2571 0.0000 1
O O13 4 0.0000 0.5000 0.2506 1
O O14 4 0.2503 0.5000 0.5000 1
O O15 4 0.2508 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2508 1
O O17 2 0.5000 0.5000 0.2502 1
] | 2.665 | 0.007 | 0.5204 | 0.0115 |
MP | Sr2FeMoO6 | data_[Sr8Fe4Mo4O24]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0113]
_cell_length_b [8.0113]
_cell_length_c [8.0113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2FeMoO6]
_chemical_formula_sum '[Sr8 Fe4 Mo4 O24]'
_cell_volume [514.1758]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2441 1
] | 0.189 | 0.001 | 0.1038 | 0.0024 |
MP | KLiMoO4 | data_[K2Li2Mo2O8]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [6.0127]
_cell_length_b [6.0127]
_cell_length_c [9.9164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [KLiMoO4]
_chemical_formula_sum '[K2 Li2 Mo2 O8]'
_cell_volume [310.4742]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0055 1
Li Li1 2 0.3333 0.6667 0.6880 1
Mo Mo2 2 0.3333 0.6667 0.3104 1
O O3 6 0.0092 0.5046 0.2512 1
O O4 2 0.3333 0.6667 0.4924 1
] | 3.739 | 0.108 | 0.6012 | 0.0985 |
MP | Ba2CoReO6 | data_[Ba8Co4Re4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.1938]
_cell_length_b [8.1938]
_cell_length_c [8.1938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2CoReO6]
_chemical_formula_sum '[Ba8 Co4 Re4 O24]'
_cell_volume [550.1167]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Co Co1 4 0.0000 0.0000 0.0000 1
Re Re2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2623 1
] | 0.198 | 0.049 | 0.1074 | 0.0535 |
MP | Li7IrN4 | data_[Li56Ir8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ir 2.2000 1.3500 0.7650
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [9.7864]
_cell_length_b [9.7864]
_cell_length_c [9.7864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Li7IrN4]
_chemical_formula_sum '[Li56 Ir8 N32]'
_cell_volume [937.2807]
_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 24 0.1066 0.1337 0.8824 1
Li Li1 24 0.1158 0.6325 0.1312 1
Li Li2 8 0.1337 0.1337 0.1337 1
Ir Ir3 8 0.1270 0.6270 0.8730 1
N N4 24 0.0069 0.7462 0.9844 1
N N5 8 0.2437 0.7437 0.7563 1
] | 0.304 | 0.033 | 0.1461 | 0.0392 |
MP | Na9Fe2O7 | data_[Na36Fe8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [9.5996]
_cell_length_b [10.0221]
_cell_length_c [10.4076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Na9Fe2O7]
_chemical_formula_sum '[Na36 Fe8 O28]'
_cell_volume [1001.2963]
_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 0.0141 0.2414 0.9874 1
Na Na1 4 0.0152 0.6576 0.2372 1
Na Na2 4 0.0707 0.1665 0.2521 1
Na Na3 4 0.0753 0.5465 0.9689 1
Na Na4 4 0.0885 0.0153 0.5249 1
Na Na5 4 0.1523 0.0585 0.8260 1
Na Na6 4 0.1572 0.6081 0.6323 1
Na Na7 4 0.2111 0.2751 0.5558 1
Na Na8 4 0.2231 0.7834 0.8879 1
Fe Fe9 4 0.1599 0.8985 0.1474 1
Fe Fe10 4 0.1887 0.4317 0.3037 1
O O11 4 0.0433 0.7779 0.0476 1
O O12 4 0.0881 0.4200 0.1502 1
O O13 4 0.0936 0.9261 0.3194 1
O O14 4 0.1540 0.8350 0.6680 1
O O15 4 0.1579 0.5800 0.4091 1
O O16 4 0.1683 0.0666 0.0617 1
O O17 4 0.1976 0.2865 0.8329 1
] | 1.627 | 0.022 | 0.4106 | 0.0285 |
MP | SrLaMn2O5 | data_[Sr4La4Mn8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5317]
_cell_length_b [5.6608]
_cell_length_c [16.3824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SrLaMn2O5]
_chemical_formula_sum '[Sr4 La4 Mn8 O20]'
_cell_volume [512.9978]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2479 0.9887 0.6370 1
La La1 4 0.2441 0.9801 0.3580 1
Mn Mn2 4 0.2063 0.4436 0.4999 1
Mn Mn3 4 0.2499 0.5010 0.7497 1
O O4 4 0.0100 0.2502 0.7423 1
O O5 4 0.0141 0.2465 0.2583 1
O O6 4 0.1770 0.9100 0.9916 1
O O7 4 0.2296 0.4688 0.1186 1
O O8 4 0.2476 0.4423 0.8822 1
] | 0.111 | 0.094 | 0.0697 | 0.0886 |
MP | Tl2Te3 | data_[Tl8Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3772]
_cell_length_b [6.6600]
_cell_length_c [8.1801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2Te3]
_chemical_formula_sum '[Tl8 Te12]'
_cell_volume [702.2539]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.1081 0.3435 0.4493 1
Te Te1 8 0.1784 0.1446 0.0730 1
Te Te2 4 0.0000 0.1365 0.7500 1
] | 0.639 | 0.0 | 0.2402 | 0.0 |
MP | SrSn2Br6O5 | data_[Sr4Sn8Br24O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7199]
_cell_length_b [14.6602]
_cell_length_c [11.0454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrSn2Br6O5]
_chemical_formula_sum '[Sr4 Sn8 Br24 O20]'
_cell_volume [1654.9952]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1208 0.7500 1
Sn Sn1 8 0.2085 0.4213 0.5891 1
Br Br2 8 0.0256 0.3927 0.0902 1
Br Br3 8 0.1861 0.1574 0.5361 1
Br Br4 8 0.1976 0.3254 0.7912 1
O O5 8 0.0299 0.0359 0.0063 1
O O6 8 0.1849 0.0260 0.8302 1
O O7 4 0.0000 0.3014 0.7500 1
] | 0.049 | 0.747 | 0.0371 | 0.3818 |
MP | LiCo2(PO4)2 | data_[Li4Co8P8O32]
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 [Pc]
_cell_length_a [8.4334]
_cell_length_b [5.2807]
_cell_length_c [16.4952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiCo2(PO4)2]
_chemical_formula_sum '[Li4 Co8 P8 O32]'
_cell_volume [711.8614]
_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 2 0.0302 0.3393 0.2496 1
Li Li1 2 0.5960 0.1476 0.5157 1
Co Co2 2 0.1984 0.1745 0.8199 1
Co Co3 2 0.2678 0.3146 0.5623 1
Co Co4 2 0.6898 0.1839 0.3124 1
Co Co5 2 0.7881 0.3358 0.0665 1
P P6 2 0.3817 0.3304 0.3796 1
P P7 2 0.4637 0.1834 0.1256 1
P P8 2 0.8845 0.3225 0.8787 1
P P9 2 0.9641 0.1692 0.6322 1
O O10 2 0.0565 0.3097 0.7120 1
O O11 2 0.0616 0.2323 0.8960 1
O O12 2 0.0650 0.1920 0.5640 1
O O13 2 0.2436 0.1909 0.3157 1
O O14 2 0.3080 0.3483 0.0943 1
O O15 2 0.3617 0.2885 0.4709 1
O O16 2 0.3868 0.3912 0.8561 1
O O17 2 0.4119 0.0939 0.6376 1
O O18 2 0.5540 0.2054 0.3890 1
O O19 2 0.5617 0.2925 0.2103 1
O O20 2 0.5706 0.1894 0.0614 1
O O21 2 0.7689 0.1409 0.8144 1
O O22 2 0.7958 0.2953 0.5935 1
O O23 2 0.8224 0.3353 0.9574 1
O O24 2 0.8712 0.4111 0.3326 1
O O25 2 0.9387 0.1155 0.1506 1
] | 0.342 | 0.028 | 0.1586 | 0.0345 |
MP | Dy3TaO7 | data_[Dy12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.6138]
_cell_length_b [7.3866]
_cell_length_c [7.5288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Dy3TaO7]
_chemical_formula_sum '[Dy12 Ta4 O28]'
_cell_volume [590.2495]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.2305 0.2842 0.2500 1
Dy Dy1 4 0.0000 0.0000 0.0000 1
Ta Ta2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1293 0.3069 0.5340 1
O O4 8 0.1327 0.0193 0.2500 1
O O5 4 0.0000 0.4231 0.2500 1
] | 3.514 | 0.024 | 0.5862 | 0.0305 |
MP | Tb2MgS4 | data_[Tb16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.2316]
_cell_length_b [11.2316]
_cell_length_c [11.2316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tb2MgS4]
_chemical_formula_sum '[Tb16 Mg8 S32]'
_cell_volume [1416.8692]
_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
[
Tb Tb0 16 0.1250 0.1250 0.6250 1
Mg Mg1 8 0.0000 0.0000 0.0000 1
S S2 32 0.1206 0.1206 0.3794 1
] | 1.884 | 0.014 | 0.442 | 0.0199 |
MP | Li12Mn3NiP4(CO7)4 | data_[Li12Mn3Ni1P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.5152]
_cell_length_b [6.5818]
_cell_length_c [9.9911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li12Mn3NiP4(CO7)4]
_chemical_formula_sum '[Li12 Mn3 Ni1 P4 C4 O28]'
_cell_volume [558.2388]
_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 0.2729 0.2753 0.3781 1
Li Li1 2 0.2738 0.2749 0.8754 1
Li Li2 2 0.7256 0.2242 0.6238 1
Li Li3 2 0.7269 0.2242 0.1231 1
Li Li4 1 0.0930 0.5000 0.6201 1
Li Li5 1 0.0934 0.5000 0.1196 1
Li Li6 1 0.9040 0.0000 0.8811 1
Li Li7 1 0.9078 0.0000 0.3806 1
Mn Mn8 1 0.3398 0.0000 0.1111 1
Mn Mn9 1 0.6595 0.5000 0.8884 1
Mn Mn10 1 0.6597 0.5000 0.3888 1
Ni Ni11 1 0.3332 0.0000 0.6034 1
P P12 1 0.4091 0.5000 0.1394 1
P P13 1 0.4097 0.5000 0.6401 1
P P14 1 0.5864 0.0000 0.8581 1
P P15 1 0.5901 0.0000 0.3637 1
C C16 1 0.0327 0.0000 0.1484 1
C C17 1 0.0394 0.0000 0.6484 1
C C18 1 0.9672 0.5000 0.8513 1
C C19 1 0.9674 0.5000 0.3513 1
O O20 2 0.3095 0.3161 0.0852 1
O O21 2 0.3110 0.3136 0.5863 1
O O22 2 0.6891 0.1832 0.9111 1
O O23 2 0.6910 0.1840 0.4163 1
O O24 1 0.0695 0.0000 0.0255 1
O O25 1 0.0772 0.0000 0.5252 1
O O26 1 0.1132 0.5000 0.8221 1
O O27 1 0.1134 0.5000 0.3220 1
O O28 1 0.1439 0.0000 0.2459 1
O O29 1 0.1537 0.0000 0.7431 1
O O30 1 0.4197 0.0000 0.9088 1
O O31 1 0.4207 0.0000 0.4114 1
O O32 1 0.4226 0.5000 0.7971 1
O O33 1 0.4226 0.5000 0.2967 1
O O34 1 0.5665 0.0000 0.7007 1
O O35 1 0.5748 0.0000 0.2067 1
O O36 1 0.5797 0.5000 0.0947 1
O O37 1 0.5801 0.5000 0.5951 1
O O38 1 0.8558 0.5000 0.2538 1
O O39 1 0.8558 0.5000 0.7537 1
O O40 1 0.8862 0.0000 0.1780 1
O O41 1 0.8934 0.0000 0.6784 1
O O42 1 0.9295 0.5000 0.9742 1
O O43 1 0.9300 0.5000 0.4742 1
] | 2.866 | 0.053 | 0.5374 | 0.0569 |
MP | KNaH6PtC4N4O3 | data_[K4Na4H24Pt4C16N16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.0066]
_cell_length_b [13.8155]
_cell_length_c [6.5335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [KNaH6PtC4N4O3]
_chemical_formula_sum '[K4 Na4 H24 Pt4 C16 N16 O12]'
_cell_volume [1063.9825]
_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 0.2230 0.2598 0.0169 1
Na Na1 4 0.4527 0.0935 0.4879 1
H H2 4 0.0826 0.4291 0.6946 1
H H3 4 0.1192 0.3085 0.3767 1
H H4 4 0.1826 0.4032 0.3771 1
H H5 4 0.2832 0.1458 0.6561 1
H H6 4 0.3736 0.2267 0.7117 1
H H7 4 0.4602 0.1097 0.0460 1
Pt Pt8 4 0.4997 0.4963 0.4999 1
C C9 4 0.0522 0.1330 0.5354 1
C C10 4 0.1607 0.0463 0.1483 1
C C11 4 0.3388 0.4598 0.8614 1
C C12 4 0.4522 0.3578 0.4593 1
N N13 4 0.0861 0.2127 0.5532 1
N N14 4 0.2440 0.4333 0.7849 1
N N15 4 0.2554 0.0719 0.2389 1
N N16 4 0.4274 0.2755 0.4351 1
O O17 4 0.0027 0.4347 0.6715 1
O O18 4 0.1316 0.3552 0.2744 1
O O19 4 0.3560 0.1672 0.7724 1
] | 1.394 | 0.112 | 0.3787 | 0.1012 |
MP | AgHg2AsO4 | data_[Ag4Hg8As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [8.9702]
_cell_length_b [9.8570]
_cell_length_c [6.3746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [AgHg2AsO4]
_chemical_formula_sum '[Ag4 Hg8 As4 O16]'
_cell_volume [563.6415]
_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 0.0296 0.8563 0.5000 1
Hg Hg1 8 0.2419 0.0320 0.2885 1
As As2 4 0.0376 0.2876 0.0000 1
O O3 8 0.0596 0.6960 0.2321 1
O O4 4 0.1168 0.1275 0.0000 1
O O5 4 0.1756 0.4127 0.0000 1
] | 0.739 | 0.0 | 0.2629 | 0.0 |
MP | La2Si(IO2)2 | data_[La16Si8I16O32]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5645]
_cell_length_b [8.6148]
_cell_length_c [22.6720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2Si(IO2)2]
_chemical_formula_sum '[La16 Si8 I16 O32]'
_cell_volume [1670.9779]
_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
[
La La0 4 0.1250 0.7032 0.3450 1
La La1 4 0.2426 0.1940 0.3127 1
La La2 4 0.2586 0.5731 0.1877 1
La La3 4 0.3756 0.0630 0.1546 1
Si Si4 4 0.0374 0.5632 0.7375 1
Si Si5 4 0.4638 0.6710 0.7628 1
I I6 4 0.1398 0.6933 0.5798 1
I I7 4 0.1650 0.1849 0.5719 1
I I8 4 0.3327 0.0488 0.9281 1
I I9 4 0.3639 0.5442 0.9195 1
O O10 4 0.0545 0.5280 0.8095 1
O O11 4 0.0827 0.7458 0.7312 1
O O12 4 0.1329 0.0696 0.2023 1
O O13 4 0.1474 0.0417 0.7847 1
O O14 4 0.3525 0.1918 0.7136 1
O O15 4 0.3681 0.6919 0.2957 1
O O16 4 0.4138 0.0102 0.2695 1
O O17 4 0.4515 0.7044 0.6905 1
] | 3.265 | 0.012 | 0.5684 | 0.0176 |
MP | BaLa3Mn4O10 | data_[Ba4La12Mn16O40]
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
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.4552]
_cell_length_b [5.6472]
_cell_length_c [11.5716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BaLa3Mn4O10]
_chemical_formula_sum '[Ba4 La12 Mn16 O40]'
_cell_volume [1076.9762]
_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 0.3837 0.0036 0.6889 1
La La1 4 0.1078 0.0119 0.5441 1
La La2 4 0.1108 0.4883 0.3181 1
La La3 4 0.3867 0.4781 0.4538 1
Mn Mn4 4 0.0034 0.0001 0.7525 1
Mn Mn5 4 0.2473 0.4609 0.1505 1
Mn Mn6 4 0.2493 0.0363 0.8476 1
Mn Mn7 4 0.4998 0.0021 0.0019 1
O O8 4 0.0009 0.2422 0.8741 1
O O9 4 0.0149 0.2397 0.6363 1
O O10 4 0.0221 0.2471 0.1420 1
O O11 4 0.1359 0.4550 0.5285 1
O O12 4 0.1386 0.0224 0.3598 1
O O13 4 0.2342 0.0963 0.1725 1
O O14 4 0.2505 0.4182 0.8276 1
O O15 4 0.3604 0.4966 0.6356 1
O O16 4 0.3661 0.0597 0.4452 1
O O17 4 0.4877 0.2688 0.8708 1
] | 0.68 | 0.085 | 0.2497 | 0.082 |
MP | K2RbInBr6 | data_[K8Rb4In4Br24]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.8599]
_cell_length_b [11.8599]
_cell_length_c [11.8599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2RbInBr6]
_chemical_formula_sum '[K8 Rb4 In4 Br24]'
_cell_volume [1668.1629]
_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
Rb Rb1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2277 1
] | 2.523 | 0.104 | 0.5077 | 0.0957 |
MP | K4Nb2Si8O23 | data_[K20Nb10Si40O115]
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 [P-1]
_cell_length_a [7.8463]
_cell_length_b [11.0907]
_cell_length_c [32.7752]
_cell_angle_alpha [92.9963]
_cell_angle_beta [94.7716]
_cell_angle_gamma [103.6428]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4Nb2Si8O23]
_chemical_formula_sum '[K20 Nb10 Si40 O115]'
_cell_volume [2754.4129]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0019 0.4933 0.2551 1
K K1 2 0.0244 0.1443 0.2631 1
K K2 2 0.1570 0.8531 0.5337 1
K K3 2 0.1734 0.4760 0.0573 1
K K4 2 0.2441 0.1414 0.0662 1
K K5 2 0.2444 0.5274 0.5444 1
K K6 2 0.3605 0.4730 0.8549 1
K K7 2 0.3813 0.8657 0.3348 1
K K8 2 0.3983 0.5134 0.3457 1
K K9 2 0.4339 0.1446 0.8655 1
Nb Nb10 2 0.0998 0.7053 0.6452 1
Nb Nb11 2 0.1330 0.3236 0.1581 1
Nb Nb12 2 0.2663 0.6732 0.4421 1
Nb Nb13 2 0.3218 0.3114 0.9583 1
Nb Nb14 2 0.4998 0.2941 0.7541 1
Si Si15 2 0.0686 0.0127 0.6322 1
Si Si16 2 0.0796 0.8019 0.0968 1
Si Si17 2 0.0801 0.2042 0.7888 1
Si Si18 2 0.0808 0.3985 0.6345 1
Si Si19 2 0.0945 0.7980 0.0056 1
Si Si20 2 0.1012 0.2212 0.6981 1
Si Si21 2 0.1514 0.0056 0.1684 1
Si Si22 2 0.1577 0.6407 0.1649 1
Si Si23 2 0.2462 0.9926 0.4338 1
Si Si24 2 0.2498 0.3587 0.4338 1
Si Si25 2 0.2728 0.7783 0.8965 1
Si Si26 2 0.2908 0.7711 0.8054 1
Si Si27 2 0.3132 0.2200 0.5951 1
Si Si28 2 0.3280 0.6228 0.9665 1
Si Si29 2 0.3283 0.2061 0.5038 1
Si Si30 2 0.3411 0.9957 0.9643 1
Si Si31 2 0.4733 0.3990 0.2368 1
Si Si32 2 0.4746 0.0143 0.2303 1
Si Si33 2 0.4817 0.1933 0.3894 1
Si Si34 2 0.4989 0.2172 0.2986 1
O O35 2 0.0028 0.1961 0.7401 1
O O36 2 0.0035 0.8963 0.3350 1
O O37 2 0.0044 0.0638 0.8044 1
O O38 2 0.0074 0.6932 0.1878 1
O O39 2 0.0555 0.3219 0.4086 1
O O40 2 0.0599 0.3498 0.6813 1
O O41 2 0.0611 0.7525 0.8890 1
O O42 2 0.0626 0.0144 0.4108 1
O O43 2 0.0681 0.3600 0.3223 1
O O44 2 0.0735 0.4935 0.1541 1
O O45 2 0.0767 0.8856 0.6525 1
O O46 2 0.0832 0.7127 0.7995 1
O O47 2 0.1005 0.6256 0.4768 1
O O48 2 0.1150 0.2483 0.0004 1
O O49 2 0.1165 0.6278 0.3886 1
O O50 2 0.1185 0.9410 0.1212 1
O O51 2 0.1273 0.2650 0.9099 1
O O52 2 0.1526 0.1490 0.1678 1
O O53 2 0.1553 0.9277 0.9821 1
O O54 2 0.1735 0.8308 0.0543 1
O O55 2 0.1815 0.5444 0.6361 1
O O56 2 0.1873 0.6912 0.9873 1
O O57 2 0.1896 0.7151 0.1222 1
O O58 2 0.2072 0.3221 0.6116 1
O O59 2 0.2281 0.2998 0.4792 1
O O60 2 0.2355 0.1832 0.5466 1
O O61 2 0.2384 0.8499 0.4401 1
O O62 2 0.2504 0.4752 0.9698 1
O O63 2 0.2612 0.0908 0.6196 1
O O64 2 0.2735 0.0666 0.4795 1
O O65 2 0.2808 0.3797 0.2118 1
O O66 2 0.2899 0.2416 0.7970 1
O O67 2 0.2907 0.7606 0.6938 1
O O68 2 0.3020 0.3567 0.1234 1
O O69 2 0.3082 0.7688 0.6033 1
O O70 2 0.3098 0.2336 0.7058 1
O O71 2 0.3283 0.6499 0.2785 1
O O72 2 0.3288 0.6601 0.9181 1
O O73 2 0.3364 0.9052 0.7833 1
O O74 2 0.3384 0.5068 0.4390 1
O O75 2 0.3399 0.1307 0.9496 1
O O76 2 0.3402 0.9830 0.1878 1
O O77 2 0.3480 0.6719 0.1917 1
O O78 2 0.3696 0.7983 0.8541 1
O O79 2 0.3719 0.9071 0.9249 1
O O80 2 0.3945 0.2966 0.4120 1
O O81 2 0.4010 0.6780 0.7856 1
O O82 2 0.4019 0.1018 0.2639 1
O O83 2 0.4027 0.1804 0.3404 1
O O84 2 0.4077 0.0544 0.4067 1
O O85 2 0.4196 0.4563 0.7590 1
O O86 2 0.4432 0.3427 0.2825 1
O O87 2 0.4616 0.7369 0.4900 1
O O88 2 0.4719 0.3279 0.0121 1
O O89 2 0.4782 0.7262 0.3993 1
O O90 2 0.4881 0.8875 0.2498 1
O O91 2 0.4893 0.3735 0.9253 1
O O92 1 0.5000 0.0000 0.0000 1
] | 3.794 | 0.003 | 0.6048 | 0.0058 |
MP | Cs3Sb2I9 | data_[Cs6Sb4I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.5724]
_cell_length_b [8.5724]
_cell_length_c [21.7309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs3Sb2I9]
_chemical_formula_sum '[Cs6 Sb4 I18]'
_cell_volume [1382.9748]
_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 0.3333 0.6667 0.5772 1
Cs Cs1 2 0.0000 0.0000 0.2500 1
Sb Sb2 4 0.3333 0.6667 0.3431 1
I I3 12 0.1678 0.3357 0.0837 1
I I4 6 0.0030 0.5015 0.7500 1
] | 1.883 | 0.0 | 0.4419 | 0.0 |
MP | LiH2ClO | data_[Li8H16Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.6697]
_cell_length_b [7.8478]
_cell_length_c [7.7083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiH2ClO]
_chemical_formula_sum '[Li8 H16 Cl8 O8]'
_cell_volume [463.9601]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1797 0.7500 1
Li Li1 4 0.0000 0.5000 0.0000 1
H H2 16 0.1007 0.1885 0.0697 1
Cl Cl3 8 0.2437 0.4703 0.7500 1
O O4 8 0.0000 0.2390 0.0063 1
] | 5.307 | 0.013 | 0.6881 | 0.0188 |
MP | KSO2F | data_[K2S2O4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.7183]
_cell_length_b [5.8790]
_cell_length_c [7.1914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0655]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KSO2F]
_chemical_formula_sum '[K2 S2 O4 F2]'
_cell_volume [190.6958]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3448 0.7508 0.7109 1
S S1 2 0.0559 0.7262 0.1623 1
O O2 2 0.1723 0.5441 0.3079 1
O O3 2 0.2685 0.2535 0.8797 1
F F4 2 0.1755 0.9754 0.3187 1
] | 4.157 | 0.024 | 0.6272 | 0.0305 |
MP | Cs2SrP2O7 | data_[Cs8Sr4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
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 [10.6895]
_cell_length_b [6.1348]
_cell_length_c [13.7652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8262]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2SrP2O7]
_chemical_formula_sum '[Cs8 Sr4 P8 O28]'
_cell_volume [868.4739]
_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 0.1417 0.7712 0.6643 1
Sr Sr1 4 0.2500 0.2500 0.5000 1
P P2 8 0.0359 0.2661 0.8671 1
O O3 8 0.0959 0.7122 0.1090 1
O O4 8 0.1074 0.4845 0.8710 1
O O5 8 0.1207 0.0812 0.9248 1
O O6 4 0.0000 0.1741 0.7500 1
] | 4.853 | 0.0 | 0.6657 | 0.0 |
MP | SiC | data_[Si39C39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0985]
_cell_length_b [3.0985]
_cell_length_c [98.5653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SiC]
_chemical_formula_sum '[Si39 C39]'
_cell_volume [819.5238]
_cell_formula_units_Z [39]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3 0.0000 0.0000 0.0769 1
Si Si1 3 0.0000 0.0000 0.1538 1
Si Si2 3 0.0000 0.0000 0.2308 1
Si Si3 3 0.0000 0.0000 0.3077 1
Si Si4 3 0.0000 0.0000 0.3590 1
Si Si5 3 0.0000 0.0000 0.4615 1
Si Si6 3 0.0000 0.0000 0.5128 1
Si Si7 3 0.0000 0.0000 0.6154 1
Si Si8 3 0.0000 0.0000 0.7179 1
Si Si9 3 0.0000 0.0000 0.7692 1
Si Si10 3 0.0000 0.0000 0.8718 1
Si Si11 3 0.0000 0.0000 0.9231 1
Si Si12 3 0.0000 0.0000 1.0000 1
C C13 3 0.0000 0.0000 0.0193 1
C C14 3 0.0000 0.0000 0.0962 1
C C15 3 0.0000 0.0000 0.1731 1
C C16 3 0.0000 0.0000 0.2501 1
C C17 3 0.0000 0.0000 0.3269 1
C C18 3 0.0000 0.0000 0.3782 1
C C19 3 0.0000 0.0000 0.4808 1
C C20 3 0.0000 0.0000 0.5321 1
C C21 3 0.0000 0.0000 0.6346 1
C C22 3 0.0000 0.0000 0.7372 1
C C23 3 0.0000 0.0000 0.7885 1
C C24 3 0.0000 0.0000 0.8910 1
C C25 3 0.0000 0.0000 0.9423 1
] | 1.843 | 0.032 | 0.4372 | 0.0383 |
MP | Pr3Si2S8Cl | data_[Pr12Si8S32Cl4]
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
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.8209]
_cell_length_b [7.7386]
_cell_length_c [11.0511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6659]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pr3Si2S8Cl]
_chemical_formula_sum '[Pr12 Si8 S32 Cl4]'
_cell_volume [1340.9165]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.1956 0.1225 0.1855 1
Pr Pr1 4 0.0000 0.3780 0.7500 1
Si Si2 8 0.1598 0.4677 0.5292 1
S S3 8 0.0659 0.3425 0.0490 1
S S4 8 0.1462 0.2500 0.6421 1
S S5 8 0.1474 0.4104 0.3394 1
S S6 8 0.2162 0.0728 0.9146 1
Cl Cl7 4 0.0000 0.0068 0.7500 1
] | 2.741 | 0.0 | 0.5269 | 0.0 |
MP | LiBeSb | data_[Li2Be2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.1724]
_cell_length_b [4.1724]
_cell_length_c [6.7808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LiBeSb]
_chemical_formula_sum '[Li2 Be2 Sb2]'
_cell_volume [102.2323]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.1526 1
Be Be1 2 0.3333 0.6667 0.0072 1
Sb Sb2 2 0.3333 0.6667 0.3902 1
] | 0.873 | 0.018 | 0.2908 | 0.0243 |
MP | CsSrBr3 | data_[Cs2Sr2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.5463]
_cell_length_b [8.5414]
_cell_length_c [6.0340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CsSrBr3]
_chemical_formula_sum '[Cs2 Sr2 Br6]'
_cell_volume [440.4664]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.4956 0.5000 0.0032 1
Sr Sr1 2 0.4951 0.0000 0.5157 1
Br Br2 4 0.2460 0.2495 0.5144 1
Br Br3 2 0.0080 0.5000 0.0156 1
] | 4.168 | 0.022 | 0.6279 | 0.0285 |
MP | Li5Fe3(CoO5)2 | data_[Li5Fe3Co2O10]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0679]
_cell_length_b [5.1863]
_cell_length_c [7.9187]
_cell_angle_alpha [107.8324]
_cell_angle_beta [100.9826]
_cell_angle_gamma [101.4407]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Fe3(CoO5)2]
_chemical_formula_sum '[Li5 Fe3 Co2 O10]'
_cell_volume [187.0244]
_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 0.2134 0.9127 0.4131 1
Li Li1 2 0.3782 0.2857 0.7724 1
Li Li2 1 0.5000 0.5000 0.5000 1
Fe Fe3 2 0.3085 0.1065 0.1074 1
Fe Fe4 1 0.0000 0.5000 0.0000 1
Co Co5 2 0.0992 0.6916 0.6827 1
O O6 2 0.0484 0.1123 0.8637 1
O O7 2 0.1350 0.3139 0.5458 1
O O8 2 0.2272 0.4738 0.2350 1
O O9 2 0.3415 0.7147 0.9488 1
O O10 2 0.4431 0.8975 0.6638 1
] | 1.651 | 0.085 | 0.4137 | 0.082 |
MP | Gd3Se2NO | data_[Gd12Se8N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6816]
_cell_length_b [3.9678]
_cell_length_c [9.8330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Gd3Se2NO]
_chemical_formula_sum '[Gd12 Se8 N4 O4]'
_cell_volume [606.8385]
_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 0.0439 0.0000 0.2618 1
Gd Gd1 4 0.1090 0.5000 0.9459 1
Gd Gd2 4 0.1973 0.0000 0.6747 1
Se Se3 4 0.1288 0.5000 0.4742 1
Se Se4 4 0.2118 0.0000 0.1505 1
N N5 4 0.0980 0.0000 0.8120 1
O O6 4 0.0350 0.5000 0.1400 1
] | 1.754 | 0.0 | 0.4266 | 0.0 |
MP | CrP3(HO5)2 | data_[Cr4P12H8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4354]
_cell_length_b [8.9538]
_cell_length_c [12.4977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrP3(HO5)2]
_chemical_formula_sum '[Cr4 P12 H8 O40]'
_cell_volume [769.2130]
_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
[
Cr Cr0 4 0.2577 0.5804 0.2945 1
P P1 4 0.1413 0.5986 0.8626 1
P P2 4 0.2908 0.1139 0.0173 1
P P3 4 0.3605 0.6029 0.7083 1
H H4 4 0.2413 0.1824 0.5974 1
H H5 4 0.2785 0.6454 0.0503 1
O O6 4 0.0316 0.5028 0.1616 1
O O7 4 0.0981 0.7385 0.3307 1
O O8 4 0.1700 0.2485 0.0342 1
O O9 4 0.1995 0.0723 0.8917 1
O O10 4 0.2445 0.5254 0.5870 1
O O11 4 0.2703 0.5306 0.7931 1
O O12 4 0.2847 0.5739 0.9912 1
O O13 4 0.3129 0.7322 0.1894 1
O O14 4 0.4251 0.0660 0.7480 1
O O15 4 0.4928 0.6462 0.4313 1
] | 3.298 | 0.001 | 0.5708 | 0.0024 |
MP | CaGd2Zr(GaO3)4 | data_[Ca4Gd8Zr4Ga16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Gd 1.2000 1.8000 1.0750
Zr 1.3300 1.5500 0.8600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.9305]
_cell_length_b [10.9694]
_cell_length_c [10.9788]
_cell_angle_alpha [109.4569]
_cell_angle_beta [109.4106]
_cell_angle_gamma [109.3343]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaGd2Zr(GaO3)4]
_chemical_formula_sum '[Ca4 Gd8 Zr4 Ga16 O48]'
_cell_volume [1015.9801]
_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 2 0.1254 0.8774 0.7543 1
Ca Ca1 2 0.3768 0.7576 0.6258 1
Gd Gd2 2 0.1261 0.2519 0.8809 1
Gd Gd3 2 0.2497 0.1226 0.3691 1
Gd Gd4 2 0.2498 0.6235 0.8770 1
Gd Gd5 2 0.3714 0.6297 0.2495 1
Zr Zr6 1 0.0000 0.0000 0.5000 1
Zr Zr7 1 0.0000 0.5000 0.5000 1
Zr Zr8 1 0.5000 0.0000 0.0000 1
Zr Zr9 1 0.5000 0.5000 0.5000 1
Ga Ga10 2 0.1188 0.3662 0.2397 1
Ga Ga11 2 0.1305 0.7477 0.3712 1
Ga Ga12 2 0.2472 0.8717 0.1279 1
Ga Ga13 2 0.2536 0.3753 0.6319 1
Ga Ga14 2 0.3733 0.2497 0.1236 1
Ga Ga15 2 0.3767 0.1264 0.7505 1
Ga Ga16 1 0.0000 0.0000 0.0000 1
Ga Ga17 1 0.0000 0.5000 0.0000 1
Ga Ga18 1 0.5000 0.0000 0.5000 1
Ga Ga19 1 0.5000 0.5000 0.0000 1
O O20 2 0.0253 0.4037 0.8226 1
O O21 2 0.0280 0.6227 0.7125 1
O O22 2 0.0851 0.1762 0.2028 1
O O23 2 0.0856 0.9010 0.3732 1
O O24 2 0.0943 0.9165 0.1217 1
O O25 2 0.1027 0.1838 0.4764 1
O O26 2 0.1209 0.7074 0.5207 1
O O27 2 0.1211 0.4176 0.0932 1
O O28 2 0.1774 0.0996 0.9768 1
O O29 2 0.1837 0.0904 0.7108 1
O O30 2 0.2026 0.6757 0.0815 1
O O31 2 0.2097 0.5241 0.6268 1
O O32 2 0.2918 0.8734 0.9780 1
O O33 2 0.2965 0.4181 0.8253 1
O O34 2 0.3131 0.5207 0.3950 1
O O35 2 0.3257 0.7964 0.4139 1
O O36 2 0.3778 0.9767 0.7927 1
O O37 2 0.3784 0.4050 0.0829 1
O O38 2 0.3991 0.0218 0.3221 1
O O39 2 0.4042 0.3746 0.5865 1
O O40 2 0.4124 0.2895 0.3169 1
O O41 2 0.4168 0.1224 0.5959 1
O O42 2 0.4724 0.6773 0.0963 1
O O43 2 0.4731 0.7884 0.8782 1
] | 3.256 | 0.0 | 0.5678 | 0.0 |
MP | Na2Pd(NO3)4 | data_[Na4Pd2N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pd 2.2000 1.4000 0.8462
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2390]
_cell_length_b [7.9650]
_cell_length_c [9.1597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Pd(NO3)4]
_chemical_formula_sum '[Na4 Pd2 N8 O24]'
_cell_volume [527.8776]
_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 0.2231 0.5636 0.1179 1
Pd Pd1 2 0.5000 0.0000 0.0000 1
N N2 4 0.1828 0.2129 0.9356 1
N N3 4 0.3543 0.6051 0.7772 1
O O4 4 0.0875 0.1574 0.4523 1
O O5 4 0.1520 0.1068 0.8392 1
O O6 4 0.2580 0.6944 0.8563 1
O O7 4 0.3224 0.1950 0.0304 1
O O8 4 0.3530 0.6474 0.6371 1
O O9 4 0.4477 0.0170 0.3210 1
] | 1.703 | 0.0 | 0.4203 | 0.0 |
MP | Mg14AlCuO16 | data_[Mg14Al1Cu1O16]
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
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.2270]
_cell_length_b [8.5055]
_cell_length_c [8.5678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mg14AlCuO16]
_chemical_formula_sum '[Mg14 Al1 Cu1 O16]'
_cell_volume [308.0341]
_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 0.2479 0.2548 1
Mg Mg1 2 0.5000 0.0000 0.2552 1
Mg Mg2 2 0.5000 0.2473 0.5000 1
Mg Mg3 2 0.5000 0.2498 0.0000 1
Mg Mg4 2 0.5000 0.5000 0.2524 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
Cu Cu8 1 0.0000 0.0000 0.5000 1
O O9 4 0.5000 0.2488 0.2493 1
O O10 2 0.0000 0.0000 0.2149 1
O O11 2 0.0000 0.2370 0.0000 1
O O12 2 0.0000 0.2621 0.5000 1
O O13 2 0.0000 0.5000 0.2442 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
] | 0.604 | 0.053 | 0.2317 | 0.0569 |
MP | Sr7GeN6 | data_[Sr28Ge4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.6778]
_cell_length_b [6.6264]
_cell_length_c [13.9386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Sr7GeN6]
_chemical_formula_sum '[Sr28 Ge4 N24]'
_cell_volume [1078.5968]
_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 0.0379 0.2639 0.4798 1
Sr Sr1 8 0.2057 0.1108 0.8770 1
Sr Sr2 8 0.2241 0.1451 0.1256 1
Sr Sr3 4 0.0000 0.4409 0.7500 1
Ge Ge4 4 0.0000 0.0698 0.2500 1
N N5 8 0.0455 0.0982 0.6439 1
N N6 8 0.1263 0.2406 0.2916 1
N N7 8 0.1660 0.4065 0.0027 1
] | 1.133 | 0.0 | 0.3381 | 0.0 |
MP | Li7Mn5O12 | data_[Li7Mn5O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.2452]
_cell_length_b [8.6129]
_cell_length_c [5.2956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8726]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li7Mn5O12]
_chemical_formula_sum '[Li7 Mn5 O12]'
_cell_volume [220.4257]
_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 0.5000 0.1610 0.5000 1
Li Li1 2 0.5000 0.3316 0.0000 1
Li Li2 1 0.0000 0.0000 0.5000 1
Li Li3 1 0.5000 0.0000 0.0000 1
Li Li4 1 0.5000 0.5000 0.5000 1
Mn Mn5 2 0.0000 0.1652 0.0000 1
Mn Mn6 2 0.0000 0.3300 0.5000 1
Mn Mn7 1 0.0000 0.5000 0.0000 1
O O8 4 0.2103 0.1732 0.7627 1
O O9 4 0.2357 0.3304 0.2236 1
O O10 2 0.2317 0.5000 0.7237 1
O O11 2 0.2352 0.0000 0.2190 1
] | 0.878 | 0.026 | 0.2918 | 0.0325 |
MP | NiTe(PO4)2 | data_[Ni2Te2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7970]
_cell_length_b [6.5394]
_cell_length_c [9.8723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0916]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NiTe(PO4)2]
_chemical_formula_sum '[Ni2 Te2 P4 O16]'
_cell_volume [307.9409]
_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
[
Ni Ni0 2 0.4301 0.2500 0.2666 1
Te Te1 2 0.0738 0.2500 0.7995 1
P P2 2 0.1556 0.7500 0.9091 1
P P3 2 0.3943 0.7500 0.4013 1
O O4 4 0.2240 0.5671 0.3220 1
O O5 4 0.2793 0.5663 0.8328 1
O O6 2 0.1648 0.2500 0.1011 1
O O7 2 0.2610 0.7500 0.0637 1
O O8 2 0.2941 0.2500 0.6258 1
O O9 2 0.3670 0.7500 0.5508 1
] | 2.976 | 0.05 | 0.5463 | 0.0544 |
MP | Co6Te5O16 | data_[Co24Te20O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.2426]
_cell_length_b [10.4225]
_cell_length_c [13.0307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Co6Te5O16]
_chemical_formula_sum '[Co24 Te20 O64]'
_cell_volume [1526.8945]
_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 8 0.0148 0.0728 0.8930 1
Co Co1 8 0.2472 0.5667 0.9937 1
Co Co2 8 0.2495 0.0903 0.2299 1
Te Te3 8 0.0100 0.5379 0.3653 1
Te Te4 4 0.0344 0.7500 0.8615 1
Te Te5 4 0.1997 0.7500 0.1839 1
Te Te6 4 0.2217 0.7500 0.4935 1
O O7 8 0.0611 0.6115 0.9581 1
O O8 8 0.0745 0.5182 0.7559 1
O O9 8 0.1017 0.5460 0.5459 1
O O10 8 0.1382 0.0806 0.3586 1
O O11 8 0.1756 0.5561 0.1501 1
O O12 8 0.1852 0.1106 0.9434 1
O O13 4 0.0287 0.7500 0.1663 1
O O14 4 0.1920 0.7500 0.8138 1
O O15 4 0.2193 0.2500 0.1319 1
O O16 4 0.2200 0.2500 0.5529 1
] | 2.173 | 0.009 | 0.4736 | 0.014 |
MP | TiGeO3 | data_[Ti6Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0450]
_cell_length_b [5.0450]
_cell_length_c [19.3656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [TiGeO3]
_chemical_formula_sum '[Ti6 Ge6 O18]'
_cell_volume [426.8621]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 6 0.0000 0.0000 0.1625 1
Ge Ge1 6 0.0000 0.0000 0.3936 1
O O2 18 0.0004 0.3430 0.5557 1
] | 1.135 | 0.069 | 0.3384 | 0.0698 |
MP | Si7NiN10 | data_[Si14Ni2N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.6404]
_cell_length_b [6.9621]
_cell_length_c [9.6953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1394]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Si7NiN10]
_chemical_formula_sum '[Si14 Ni2 N20]'
_cell_volume [436.4886]
_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
[
Si Si0 2 0.1168 0.4007 0.0747 1
Si Si1 2 0.2998 0.3766 0.3819 1
Si Si2 2 0.3496 0.0183 0.0225 1
Si Si3 2 0.4861 0.3665 0.6854 1
Si Si4 2 0.5434 0.0174 0.3224 1
Si Si5 2 0.6554 0.3604 0.9873 1
Si Si6 2 0.8467 0.3813 0.3116 1
Ni Ni7 2 0.9705 0.1162 0.1859 1
N N8 2 0.0756 0.4309 0.4372 1
N N9 2 0.1532 0.1600 0.0514 1
N N10 2 0.2886 0.4945 0.2236 1
N N11 2 0.3245 0.1314 0.3699 1
N N12 2 0.4505 0.1215 0.6713 1
N N13 2 0.4985 0.4576 0.5203 1
N N14 2 0.5495 0.1387 0.9664 1
N N15 2 0.7007 0.4162 0.8215 1
N N16 2 0.7544 0.1520 0.3074 1
N N17 2 0.8786 0.3746 0.1285 1
] | 0.598 | 0.2 | 0.2303 | 0.156 |
MP | Rb2TlGaF6 | data_[Rb8Tl4Ga4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.1906]
_cell_length_b [9.1906]
_cell_length_c [9.1906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2TlGaF6]
_chemical_formula_sum '[Rb8 Tl4 Ga4 F24]'
_cell_volume [776.3102]
_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
Tl Tl1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2103 1
] | 4.404 | 0.0 | 0.6415 | 0.0 |
MP | HfCrCuS4 | data_[Hf4Cr4Cu4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.0994]
_cell_length_b [12.3954]
_cell_length_c [6.0570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [HfCrCuS4]
_chemical_formula_sum '[Hf4 Cr4 Cu4 S16]'
_cell_volume [533.0134]
_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
[
Hf Hf0 4 0.2500 0.2500 0.5000 1
Cr Cr1 4 0.0000 0.2440 0.9967 1
Cu Cu2 2 0.0000 0.0000 0.3572 1
Cu Cu3 2 0.0000 0.5000 0.0292 1
S S4 8 0.2494 0.3653 0.8477 1
S S5 4 0.0000 0.1311 0.6667 1
S S6 4 0.0000 0.3633 0.3129 1
] | 0.597 | 0.149 | 0.23 | 0.1255 |
MP | LiGaTe2 | data_[Li4Ga4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.4085]
_cell_length_b [6.4085]
_cell_length_c [12.0092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [LiGaTe2]
_chemical_formula_sum '[Li4 Ga4 Te8]'
_cell_volume [493.1979]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Ga Ga1 4 0.0000 0.0000 0.0000 1
Te Te2 8 0.2353 0.7500 0.1250 1
] | 1.589 | 0.0 | 0.4056 | 0.0 |
MP | KSiBiS4 | data_[K4Si4Bi4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5584]
_cell_length_b [6.8090]
_cell_length_c [17.5596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSiBiS4]
_chemical_formula_sum '[K4 Si4 Bi4 S16]'
_cell_volume [748.0548]
_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 0.2817 0.2498 0.0356 1
Si Si1 4 0.2057 0.7352 0.1578 1
Bi Bi2 4 0.2412 0.1998 0.7793 1
S S3 4 0.0130 0.5065 0.6428 1
S S4 4 0.0169 0.0010 0.3660 1
S S5 4 0.4027 0.6872 0.2792 1
S S6 4 0.4111 0.7491 0.0842 1
] | 2.055 | 0.0 | 0.4612 | 0.0 |
MP | NaCaBeSi2O6F | data_[Na4Ca4Be4Si8O24F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.4572]
_cell_length_b [7.4737]
_cell_length_c [10.0931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaCaBeSi2O6F]
_chemical_formula_sum '[Na4 Ca4 Be4 Si8 O24 F4]'
_cell_volume [562.5169]
_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 0.1039 0.1828 0.2556 1
Ca Ca1 4 0.0768 0.1451 0.7394 1
Be Be2 4 0.1190 0.8594 0.9674 1
Si Si3 4 0.1000 0.8581 0.4768 1
Si Si4 4 0.2368 0.4907 0.5010 1
O O5 4 0.0796 0.4119 0.5970 1
O O6 4 0.0903 0.8553 0.6359 1
O O7 4 0.0990 0.4139 0.0895 1
O O8 4 0.1479 0.6572 0.4109 1
O O9 4 0.1760 0.6626 0.9066 1
O O10 4 0.2458 0.9918 0.4106 1
F F11 4 0.1212 0.8526 0.1257 1
] | 5.511 | 0.0 | 0.6976 | 0.0 |
MP | AgB10H26C6N | data_[Ag4B40H104C24N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6115]
_cell_length_b [7.4334]
_cell_length_c [22.9581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4124]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgB10H26C6N]
_chemical_formula_sum '[Ag4 B40 H104 C24 N4]'
_cell_volume [1618.1766]
_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 0.4014 0.0385 0.6984 1
B B1 4 0.1731 0.5369 0.6717 1
B B2 4 0.2235 0.6577 0.6086 1
B B3 4 0.2258 0.0846 0.1112 1
B B4 4 0.2375 0.7480 0.1775 1
B B5 4 0.3113 0.1304 0.1871 1
B B6 4 0.3437 0.5930 0.7164 1
B B7 4 0.3821 0.5408 0.5982 1
B B8 4 0.3929 0.1697 0.1280 1
B B9 4 0.3933 0.7155 0.6532 1
B B10 4 0.4667 0.0031 0.1744 1
H H11 4 0.0252 0.2111 0.3837 1
H H12 4 0.0292 0.1151 0.6644 1
H H13 4 0.0605 0.5073 0.6861 1
H H14 4 0.0835 0.5461 0.9421 1
H H15 4 0.0855 0.5147 0.4363 1
H H16 4 0.0968 0.6856 0.7919 1
H H17 4 0.1157 0.1440 0.2985 1
H H18 4 0.1177 0.1602 0.4803 1
H H19 4 0.1351 0.7109 0.8692 1
H H20 4 0.1384 0.1674 0.0783 1
H H21 4 0.1549 0.7284 0.5660 1
H H22 4 0.1819 0.6176 0.1948 1
H H23 4 0.1880 0.0990 0.8480 1
H H24 4 0.2313 0.0800 0.9852 1
H H25 4 0.2609 0.5908 0.4357 1
H H26 4 0.2687 0.0473 0.3401 1
H H27 4 0.2904 0.2412 0.2243 1
H H28 4 0.3099 0.5624 0.0102 1
H H29 4 0.3284 0.2011 0.8962 1
H H30 4 0.3485 0.5721 0.9371 1
H H31 4 0.3739 0.6173 0.7692 1
H H32 4 0.3757 0.1311 0.4787 1
H H33 4 0.4096 0.5135 0.3051 1
H H34 4 0.4352 0.5633 0.5550 1
H H35 4 0.4432 0.2016 0.6076 1
H H36 4 0.4816 0.6693 0.1482 1
C C37 4 0.0841 0.6222 0.8340 1
C C38 4 0.1543 0.0607 0.3374 1
C C39 4 0.1546 0.0701 0.4482 1
C C40 4 0.1960 0.0283 0.9404 1
C C41 4 0.2180 0.1587 0.8920 1
C C42 4 0.3062 0.0140 0.4690 1
N N43 4 0.1302 0.1719 0.3903 1
] | 4.0 | 0.144 | 0.6178 | 0.1224 |
MP | Li4TiFe2Ni3(PO4)6 | data_[Li4Ti1Fe2Ni3P6O24]
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
Fe 1.8300 1.4000 0.8525
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 [P1]
_cell_length_a [8.5046]
_cell_length_b [8.6029]
_cell_length_c [8.6027]
_cell_angle_alpha [61.3963]
_cell_angle_beta [61.7631]
_cell_angle_gamma [61.5279]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4TiFe2Ni3(PO4)6]
_chemical_formula_sum '[Li4 Ti1 Fe2 Ni3 P6 O24]'
_cell_volume [460.6531]
_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 0.1480 0.6989 0.3631 1
Li Li1 1 0.2569 0.6384 0.8485 1
Li Li2 1 0.3622 0.1485 0.7026 1
Li Li3 1 0.7034 0.3596 0.1511 1
Ti Ti4 1 0.1487 0.1486 0.1552 1
Fe Fe5 1 0.5100 0.4992 0.4960 1
Fe Fe6 1 0.9881 0.0011 0.9999 1
Ni Ni7 1 0.3557 0.3502 0.3519 1
Ni Ni8 1 0.6413 0.6476 0.6453 1
Ni Ni9 1 0.8559 0.8548 0.8516 1
P P10 1 0.0546 0.4602 0.7568 1
P P11 1 0.2507 0.9551 0.5558 1
P P12 1 0.4449 0.7534 0.0375 1
P P13 1 0.5537 0.2492 0.9551 1
P P14 1 0.7565 0.0391 0.4523 1
P P15 1 0.9482 0.5520 0.2570 1
O O16 1 0.0092 0.3840 0.1885 1
O O17 1 0.0454 0.5994 0.8247 1
O O18 1 0.0989 0.9269 0.7518 1
O O19 1 0.1008 0.2500 0.8990 1
O O20 1 0.1023 0.5201 0.3235 1
O O21 1 0.1804 0.0163 0.3900 1
O O22 1 0.2383 0.8981 0.1024 1
O O23 1 0.2417 0.4506 0.5810 1
O O24 1 0.3162 0.1062 0.5266 1
O O25 1 0.3865 0.1741 0.0246 1
O O26 1 0.4009 0.7592 0.5593 1
O O27 1 0.4381 0.7057 0.8908 1
O O28 1 0.4572 0.5834 0.2253 1
O O29 1 0.5260 0.4172 0.7755 1
O O30 1 0.5303 0.3087 0.1081 1
O O31 1 0.5884 0.2319 0.4516 1
O O32 1 0.5996 0.8313 0.9666 1
O O33 1 0.7044 0.8845 0.4703 1
O O34 1 0.7463 0.0982 0.9197 1
O O35 1 0.7577 0.5487 0.4137 1
O O36 1 0.8431 0.9913 0.5927 1
O O37 1 0.8778 0.5019 0.7227 1
O O38 1 0.8984 0.0951 0.2402 1
O O39 1 0.9335 0.7387 0.0945 1
] | 2.401 | 0.075 | 0.4963 | 0.0745 |
MP | Li2VOF4 | data_[Li8V4O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.6374]
_cell_length_b [10.0700]
_cell_length_c [10.3000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li2VOF4]
_chemical_formula_sum '[Li8 V4 O4 F16]'
_cell_volume [377.2740]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.3199 0.2516 1
Li Li1 4 0.0000 0.3667 0.5785 1
V V2 4 0.0000 0.3610 0.9411 1
O O3 4 0.0000 0.1593 0.4342 1
F F4 4 0.0000 0.1932 0.0475 1
F F5 4 0.0000 0.2711 0.7641 1
F F6 4 0.0000 0.4457 0.1086 1
F F7 4 0.0000 0.4635 0.3744 1
] | 1.61 | 0.012 | 0.4084 | 0.0176 |
MP | LiFeSiO4 | data_[Li4Fe4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.7960]
_cell_length_b [4.9009]
_cell_length_c [9.1094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li4 Fe4 Si4 O16]'
_cell_volume [378.3713]
_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 0.3582 0.1057 0.3674 1
Fe Fe1 4 0.1663 0.3414 0.0045 1
Si Si2 4 0.0179 0.1271 0.2472 1
O O3 4 0.0191 0.4030 0.3498 1
O O4 4 0.0264 0.2135 0.0776 1
O O5 4 0.1797 0.0475 0.8748 1
O O6 4 0.3586 0.4449 0.1936 1
] | 2.902 | 0.062 | 0.5404 | 0.0643 |
MP | Fe2H10S2O11 | data_[Fe8H40S8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [9.6291]
_cell_length_b [9.6291]
_cell_length_c [10.5338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Fe2H10S2O11]
_chemical_formula_sum '[Fe8 H40 S8 O44]'
_cell_volume [976.6973]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.1338 0.1668 0.2738 1
H H1 8 0.0191 0.6355 0.6452 1
H H2 8 0.0458 0.8781 0.3934 1
H H3 8 0.0551 0.2290 0.9645 1
H H4 8 0.1026 0.6422 0.3706 1
H H5 8 0.1313 0.8569 0.8258 1
S S6 8 0.0378 0.7045 0.0245 1
O O7 8 0.0029 0.1639 0.6020 1
O O8 8 0.0244 0.1983 0.8797 1
O O9 8 0.0726 0.3126 0.4197 1
O O10 8 0.0739 0.3209 0.1263 1
O O11 8 0.1690 0.7587 0.9538 1
O O12 4 0.0921 0.9079 0.7500 1
] | 4.336 | 0.052 | 0.6376 | 0.056 |
MP | Cs2V5O13 | data_[Cs4V10O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [7.8794]
_cell_length_b [7.8794]
_cell_length_c [12.2533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Cs2V5O13]
_chemical_formula_sum '[Cs4 V10 O26]'
_cell_volume [760.7498]
_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 0.5000 0.2551 1
V V1 8 0.2253 0.2253 0.9995 1
V V2 2 0.0000 0.0000 0.6461 1
O O3 8 0.0000 0.2696 0.0117 1
O O4 8 0.1718 0.1718 0.6055 1
O O5 8 0.2046 0.2046 0.3817 1
O O6 2 0.0000 0.0000 0.7800 1
] | 1.245 | 0.001 | 0.3562 | 0.0024 |
MP | K4Ba(GeO3)3 | data_[K16Ba4Ge12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [C2]
_cell_length_a [8.5061]
_cell_length_b [12.5196]
_cell_length_c [11.5656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K4Ba(GeO3)3]
_chemical_formula_sum '[K16 Ba4 Ge12 O36]'
_cell_volume [1231.6076]
_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 0.0532 0.3636 0.2543 1
K K1 4 0.2256 0.0677 0.2509 1
K K2 2 0.0000 0.0501 0.0000 1
K K3 2 0.0000 0.5668 0.0000 1
K K4 2 0.0000 0.5869 0.5000 1
K K5 2 0.0000 0.9984 0.5000 1
Ba Ba6 4 0.0074 0.8098 0.7703 1
Ge Ge7 4 0.1960 0.2965 0.9691 1
Ge Ge8 4 0.1970 0.2894 0.5244 1
Ge Ge9 4 0.2215 0.1112 0.7419 1
O O10 4 0.0745 0.5921 0.2491 1
O O11 4 0.0997 0.0023 0.7608 1
O O12 4 0.1541 0.2139 0.8414 1
O O13 4 0.1699 0.1615 0.5981 1
O O14 4 0.1996 0.9069 0.0782 1
O O15 4 0.2129 0.8831 0.3856 1
O O16 4 0.2181 0.7565 0.6078 1
O O17 4 0.2296 0.7194 0.9177 1
O O18 2 0.0000 0.3461 0.5000 1
O O19 2 0.0000 0.3491 0.0000 1
] | 3.235 | 0.0 | 0.5662 | 0.0 |
MP | TlHCO2 | data_[Tl4H4C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.1438]
_cell_length_b [6.0732]
_cell_length_c [8.0603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TlHCO2]
_chemical_formula_sum '[Tl4 H4 C4 O8]'
_cell_volume [349.7041]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0078 0.0332 0.9936 1
H H1 4 0.0641 0.5074 0.7415 1
C C2 4 0.0917 0.5007 0.2402 1
O O3 4 0.1686 0.6648 0.3104 1
O O4 4 0.1784 0.3442 0.1688 1
] | 3.503 | 0.1 | 0.5854 | 0.0929 |
MP | ZnS | data_[Zn24S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.8504]
_cell_length_b [3.8504]
_cell_length_c [75.5665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn24 S24]'
_cell_volume [970.2055]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0833 1
Zn Zn1 1 0.0000 0.0000 0.1667 1
Zn Zn2 1 0.0000 0.0000 0.3333 1
Zn Zn3 1 0.0000 0.0000 0.5000 1
Zn Zn4 1 0.0000 0.0000 0.6667 1
Zn Zn5 1 0.0000 0.0000 0.8333 1
Zn Zn6 1 0.0000 0.0000 0.9167 1
Zn Zn7 1 0.3333 0.6667 0.0000 1
Zn Zn8 1 0.3333 0.6667 0.1250 1
Zn Zn9 1 0.3333 0.6667 0.2500 1
Zn Zn10 1 0.3333 0.6667 0.3750 1
Zn Zn11 1 0.3333 0.6667 0.4583 1
Zn Zn12 1 0.3333 0.6667 0.5417 1
Zn Zn13 1 0.3333 0.6667 0.6250 1
Zn Zn14 1 0.3333 0.6667 0.7500 1
Zn Zn15 1 0.3333 0.6667 0.8750 1
Zn Zn16 1 0.6667 0.3333 0.0417 1
Zn Zn17 1 0.6667 0.3333 0.2083 1
Zn Zn18 1 0.6667 0.3333 0.2917 1
Zn Zn19 1 0.6667 0.3333 0.4167 1
Zn Zn20 1 0.6667 0.3333 0.5833 1
Zn Zn21 1 0.6667 0.3333 0.7083 1
Zn Zn22 1 0.6667 0.3333 0.7917 1
Zn Zn23 1 0.6667 0.3333 0.9583 1
S S24 1 0.0000 0.0000 0.1145 1
S S25 1 0.0000 0.0000 0.1979 1
S S26 1 0.0000 0.0000 0.3646 1
S S27 1 0.0000 0.0000 0.5313 1
S S28 1 0.0000 0.0000 0.6979 1
S S29 1 0.0000 0.0000 0.8645 1
S S30 1 0.0000 0.0000 0.9479 1
S S31 1 0.3333 0.6667 0.0313 1
S S32 1 0.3333 0.6667 0.1563 1
S S33 1 0.3333 0.6667 0.2813 1
S S34 1 0.3333 0.6667 0.4062 1
S S35 1 0.3333 0.6667 0.4895 1
S S36 1 0.3333 0.6667 0.5729 1
S S37 1 0.3333 0.6667 0.6562 1
S S38 1 0.3333 0.6667 0.7813 1
S S39 1 0.3333 0.6667 0.9063 1
S S40 1 0.6667 0.3333 0.0729 1
S S41 1 0.6667 0.3333 0.2395 1
S S42 1 0.6667 0.3333 0.3229 1
S S43 1 0.6667 0.3333 0.4479 1
S S44 1 0.6667 0.3333 0.6146 1
S S45 1 0.6667 0.3333 0.7395 1
S S46 1 0.6667 0.3333 0.8229 1
S S47 1 0.6667 0.3333 0.9895 1
] | 2.038 | 0.001 | 0.4593 | 0.0024 |
MP | AlBPbO4 | data_[Al8B8Pb8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.1541]
_cell_length_b [9.9802]
_cell_length_c [9.5346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [AlBPbO4]
_chemical_formula_sum '[Al8 B8 Pb8 O32]'
_cell_volume [680.7567]
_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 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.1653 0.2500 1
B B2 8 0.2213 0.0942 0.7474 1
Pb Pb3 8 0.0717 0.3282 0.9525 1
O O4 8 0.0981 0.1563 0.4286 1
O O5 8 0.1648 0.0166 0.1701 1
O O6 8 0.1679 0.1084 0.8866 1
O O7 8 0.1722 0.3051 0.1858 1
] | 2.941 | 0.0 | 0.5435 | 0.0 |
MP | RbB3O5 | data_[Rb4B12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5028]
_cell_length_b [8.3406]
_cell_length_c [10.3906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [RbB3O5]
_chemical_formula_sum '[Rb4 B12 O20]'
_cell_volume [476.8972]
_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 0.0039 0.2947 0.1376 1
B B1 4 0.0390 0.0605 0.6888 1
B B2 4 0.0821 0.8457 0.8536 1
B B3 4 0.2173 0.3827 0.4644 1
O O4 4 0.0652 0.2203 0.7111 1
O O5 4 0.0751 0.4440 0.5601 1
O O6 4 0.1340 0.5041 0.8999 1
O O7 4 0.1846 0.9544 0.7550 1
O O8 4 0.2139 0.2264 0.4253 1
] | 5.351 | 0.001 | 0.6902 | 0.0024 |
MP | SiO2 | data_[Si8O16]
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 [P4_2/mcm]
_cell_length_a [8.2337]
_cell_length_b [8.2337]
_cell_length_c [5.5610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [132]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si8 O16]'
_cell_volume [376.9990]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0688 0.3138 0.0000 1
O O1 8 0.0000 0.2364 0.2500 1
O O2 4 0.0000 0.5000 0.0000 1
O O3 4 0.2660 0.2660 0.0000 1
] | 5.014 | 0.205 | 0.6738 | 0.1589 |
MP | PtCl2 | data_[Pt2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6897]
_cell_length_b [4.7038]
_cell_length_c [7.8013]
_cell_angle_alpha [100.1073]
_cell_angle_beta [95.5316]
_cell_angle_gamma [105.6207]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PtCl2]
_chemical_formula_sum '[Pt2 Cl4]'
_cell_volume [161.2825]
_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
[
Pt Pt0 2 0.2092 0.2818 0.5926 1
Cl Cl1 2 0.2171 0.0817 0.8363 1
Cl Cl2 2 0.2553 0.5604 0.3646 1
] | 0.012 | 0.293 | 0.0122 | 0.2053 |
MP | PrMg149 | data_[Pr1Mg149]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9773]
_cell_length_b [15.9773]
_cell_length_c [15.6105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [PrMg149]
_chemical_formula_sum '[Pr1 Mg149]'
_cell_volume [3451.0849]
_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 1 0.0000 0.0000 0.0000 1
Mg Mg1 12 0.0681 0.3362 0.1679 1
Mg Mg2 12 0.2009 0.0001 0.3338 1
Mg Mg3 12 0.4005 0.0002 0.3338 1
Mg Mg4 12 0.4654 0.1329 0.1665 1
Mg Mg5 6 0.0002 0.4006 0.0000 1
Mg Mg6 6 0.0035 0.2070 0.0000 1
Mg Mg7 6 0.0667 0.5334 0.1674 1
Mg Mg8 6 0.0669 0.3336 0.5000 1
Mg Mg9 6 0.0686 0.1372 0.1712 1
Mg Mg10 6 0.1999 0.6000 0.3338 1
Mg Mg11 6 0.2002 0.4005 0.3342 1
Mg Mg12 6 0.2630 0.1315 0.1643 1
Mg Mg13 6 0.2672 0.5344 0.1674 1
Mg Mg14 6 0.3997 0.1998 0.3327 1
Mg Mg15 6 0.4671 0.1343 0.5000 1
Mg Mg16 6 0.6000 0.4000 0.3328 1
Mg Mg17 3 0.0661 0.5330 0.5000 1
Mg Mg18 3 0.0668 0.1336 0.5000 1
Mg Mg19 3 0.2007 0.6003 0.0000 1
Mg Mg20 3 0.2019 0.4037 0.0000 1
Mg Mg21 3 0.2668 0.5335 0.5000 1
Mg Mg22 3 0.2671 0.1336 0.5000 1
Mg Mg23 3 0.4016 0.2008 0.0000 1
Mg Mg24 3 0.6001 0.2002 0.0000 1
Mg Mg25 2 0.0000 0.0000 0.3346 1
Mg Mg26 2 0.6667 0.3333 0.1661 1
Mg Mg27 1 0.6667 0.3333 0.5000 1
] | 0.174 | 0.009 | 0.0977 | 0.014 |
MP | Ca14GaAs11 | data_[Ca112Ga8As88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [15.7144]
_cell_length_b [15.7144]
_cell_length_c [21.2712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Ca14GaAs11]
_chemical_formula_sum '[Ca112 Ga8 As88]'
_cell_volume [5252.7811]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 32 0.0237 0.6274 0.6181 1
Ca Ca1 32 0.0439 0.6766 0.9543 1
Ca Ca2 32 0.1555 0.1799 0.0319 1
Ca Ca3 16 0.1481 0.2500 0.8750 1
Ga Ga4 8 0.0000 0.0000 0.0000 1
As As5 32 0.0038 0.6364 0.3167 1
As As6 32 0.1297 0.2250 0.1720 1
As As7 16 0.1337 0.6337 0.5000 1
As As8 8 0.0000 0.0000 0.2500 1
] | 0.597 | 0.0 | 0.23 | 0.0 |
MP | LiFe4(PO4)4 | data_[Li1Fe4P4O16]
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 [P1]
_cell_length_a [4.8698]
_cell_length_b [5.9806]
_cell_length_c [10.1195]
_cell_angle_alpha [90.1685]
_cell_angle_beta [90.9183]
_cell_angle_gamma [90.2270]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe4(PO4)4]
_chemical_formula_sum '[Li1 Fe4 P4 O16]'
_cell_volume [294.6835]
_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 0.9982 0.9919 0.9957 1
Fe Fe1 1 0.0368 0.2510 0.2808 1
Fe Fe2 1 0.4702 0.2543 0.7715 1
Fe Fe3 1 0.5259 0.7465 0.2252 1
Fe Fe4 1 0.9565 0.7484 0.7189 1
P P5 1 0.0874 0.7511 0.4002 1
P P6 1 0.4293 0.7537 0.9056 1
P P7 1 0.5815 0.2485 0.0975 1
P P8 1 0.9027 0.2480 0.5981 1
O O9 1 0.1592 0.7507 0.5445 1
O O10 1 0.2119 0.2471 0.6254 1
O O11 1 0.2270 0.5490 0.3225 1
O O12 1 0.2316 0.9510 0.3231 1
O O13 1 0.2696 0.2361 0.1171 1
O O14 1 0.2762 0.9611 0.8418 1
O O15 1 0.3001 0.5487 0.8318 1
O O16 1 0.3376 0.7536 0.0532 1
O O17 1 0.6637 0.2473 0.9522 1
O O18 1 0.7180 0.4475 0.1764 1
O O19 1 0.7392 0.0460 0.1667 1
O O20 1 0.7412 0.7692 0.8978 1
O O21 1 0.7508 0.0499 0.6673 1
O O22 1 0.7556 0.4477 0.6682 1
O O23 1 0.7776 0.7526 0.3718 1
O O24 1 0.8523 0.2492 0.4469 1
] | 0.757 | 0.038 | 0.2668 | 0.0438 |
MP | Mg30CuSiO32 | data_[Mg30Cu1Si1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5240]
_cell_length_b [8.5240]
_cell_length_c [8.5701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30CuSiO32]
_chemical_formula_sum '[Mg30 Cu1 Si1 O32]'
_cell_volume [622.6835]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2490 0.2453 1
Mg Mg1 8 0.2498 0.5000 0.2485 1
Mg Mg2 4 0.2480 0.2480 0.0000 1
Mg Mg3 4 0.2507 0.2507 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Cu Cu8 1 0.0000 0.0000 0.0000 1
Si Si9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2488 0.2488 0.2512 1
O O11 4 0.0000 0.2270 0.5000 1
O O12 4 0.0000 0.2619 0.0000 1
O O13 4 0.0000 0.5000 0.2567 1
O O14 4 0.2471 0.5000 0.5000 1
O O15 4 0.2514 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2949 1
O O17 2 0.5000 0.5000 0.2524 1
] | 0.484 | 0.093 | 0.2007 | 0.0879 |
MP | Ca2SiO4 | data_[Ca4Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.6254]
_cell_length_b [5.6254]
_cell_length_c [6.8081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca2SiO4]
_chemical_formula_sum '[Ca4 Si2 O8]'
_cell_volume [186.5770]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3333 0.6667 0.6561 1
Ca Ca1 1 0.0000 0.0000 0.0000 1
Ca Ca2 1 0.0000 0.0000 0.5000 1
Si Si3 2 0.3333 0.6667 0.1977 1
O O4 6 0.1772 0.3544 0.2922 1
O O5 2 0.3333 0.6667 0.9623 1
] | 4.174 | 0.14 | 0.6282 | 0.1198 |
MP | Na2Cu(Si2O5)2 | data_[Na4Cu2Si8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0029]
_cell_length_b [7.7926]
_cell_length_c [9.8705]
_cell_angle_alpha [105.8685]
_cell_angle_beta [99.0301]
_cell_angle_gamma [114.3253]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Cu(Si2O5)2]
_chemical_formula_sum '[Na4 Cu2 Si8 O20]'
_cell_volume [449.2327]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3128 0.8611 0.5790 1
Na Na1 2 0.3168 0.2185 0.9753 1
Si Si2 2 0.0421 0.7464 0.8114 1
Si Si3 2 0.1489 0.3934 0.7356 1
Cu Cu4 2 0.1938 0.1534 0.4268 1
Si Si5 2 0.2208 0.8553 0.1501 1
Si Si6 2 0.4323 0.6278 0.2491 1
O O7 2 0.0164 0.3141 0.8488 1
O O8 2 0.0477 0.2334 0.5686 1
O O9 2 0.0634 0.9068 0.7342 1
O O10 2 0.1612 0.6128 0.7466 1
O O11 2 0.1751 0.8846 0.9905 1
O O12 2 0.2098 0.4095 0.2014 1
O O13 2 0.3354 0.0678 0.2862 1
O O14 2 0.3840 0.7487 0.1436 1
O O15 2 0.4020 0.4466 0.8204 1
O O16 2 0.4690 0.2273 0.5799 1
] | 1.127 | 0.022 | 0.3371 | 0.0285 |
MP | Ho2Te4O11 | data_[Ho8Te16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4637]
_cell_length_b [5.1600]
_cell_length_c [16.2828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3001]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ho2Te4O11]
_chemical_formula_sum '[Ho8 Te16 O44]'
_cell_volume [1010.0641]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.1193 0.2497 0.5370 1
Te Te1 8 0.1217 0.2791 0.1981 1
Te Te2 8 0.1281 0.2822 0.8750 1
O O3 8 0.0242 0.4233 0.0956 1
O O4 8 0.0691 0.1059 0.9555 1
O O5 8 0.1489 0.9420 0.1667 1
O O6 8 0.2079 0.4542 0.4481 1
O O7 8 0.2472 0.5619 0.6274 1
O O8 4 0.0000 0.1458 0.2500 1
] | 3.239 | 0.0 | 0.5665 | 0.0 |
MP | Cs3LaBr6 | data_[Cs12La4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.9797]
_cell_length_b [8.8927]
_cell_length_c [14.2695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3LaBr6]
_chemical_formula_sum '[Cs12 La4 Br24]'
_cell_volume [1809.0238]
_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 0.0979 0.5346 0.8589 1
Cs Cs1 4 0.3154 0.0653 0.7656 1
Cs Cs2 4 0.3208 0.5671 0.6128 1
La La3 2 0.0000 0.0000 0.0000 1
La La4 2 0.5000 0.0000 0.5000 1
Br Br5 4 0.0992 0.7230 0.0968 1
Br Br6 4 0.1192 0.0007 0.8721 1
Br Br7 4 0.1334 0.1819 0.1504 1
Br Br8 4 0.3470 0.2040 0.5055 1
Br Br9 4 0.3498 0.7104 0.8948 1
Br Br10 4 0.5000 0.1393 0.3109 1
] | 3.929 | 0.0 | 0.6134 | 0.0 |
MP | Na8Fe7(PO4)8 | data_[Na16Fe14P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.0898]
_cell_length_b [12.6526]
_cell_length_c [11.5226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Na8Fe7(PO4)8]
_chemical_formula_sum '[Na16 Fe14 P16 O64]'
_cell_volume [1327.9026]
_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 0.3656 0.1231 0.4844 1
Na Na1 4 0.3708 0.1197 0.0056 1
Na Na2 4 0.3773 0.3741 0.5027 1
Na Na3 4 0.3834 0.3788 0.0026 1
Fe Fe4 4 0.0061 0.2499 0.7837 1
Fe Fe5 4 0.0233 0.2501 0.2864 1
Fe Fe6 2 0.2241 0.0000 0.7125 1
Fe Fe7 2 0.2245 0.5000 0.7131 1
Fe Fe8 2 0.2355 0.5000 0.2169 1
P P9 4 0.1469 0.2514 0.6055 1
P P10 4 0.2174 0.2564 0.1120 1
P P11 2 0.0371 0.0000 0.8865 1
P P12 2 0.0385 0.5000 0.8913 1
P P13 2 0.0924 0.0000 0.3914 1
P P14 2 0.1062 0.5000 0.3998 1
O O15 4 0.0273 0.2524 0.4605 1
O O16 4 0.0723 0.2495 0.1281 1
O O17 4 0.1122 0.1551 0.6722 1
O O18 4 0.1148 0.1032 0.3265 1
O O19 4 0.1152 0.3492 0.6722 1
O O20 4 0.1321 0.4000 0.3261 1
O O21 4 0.1874 0.2503 0.9693 1
O O22 4 0.3002 0.2484 0.6083 1
O O23 4 0.3077 0.3592 0.1728 1
O O24 4 0.3357 0.1714 0.1893 1
O O25 4 0.4380 0.4018 0.8143 1
O O26 4 0.4404 0.0984 0.8234 1
O O27 2 0.0573 0.5000 0.0329 1
O O28 2 0.0601 0.0000 0.0253 1
O O29 2 0.1856 0.0000 0.8756 1
O O30 2 0.1876 0.5000 0.8846 1
O O31 2 0.2172 0.0000 0.5317 1
O O32 2 0.2372 0.5000 0.5361 1
O O33 2 0.4389 0.5000 0.3902 1
O O34 2 0.4596 0.0000 0.4027 1
] | 0.008 | 0.061 | 0.0088 | 0.0635 |
MP | YB3H33N7 | data_[Y4B12H132N28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [14.8559]
_cell_length_b [8.3870]
_cell_length_c [13.8182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [YB3H33N7]
_chemical_formula_sum '[Y4 B12 H132 N28]'
_cell_volume [1721.7021]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0839 0.7514 0.7164 1
B B1 4 0.0851 0.8134 0.4079 1
B B2 4 0.0856 0.6792 0.0527 1
B B3 4 0.2461 0.2320 0.7267 1
H H4 4 0.0002 0.9207 0.2494 1
H H5 4 0.0093 0.0663 0.6323 1
H H6 4 0.0145 0.7381 0.3989 1
H H7 4 0.0198 0.2703 0.4055 1
H H8 4 0.0224 0.6149 0.0100 1
H H9 4 0.0345 0.2412 0.0439 1
H H10 4 0.0512 0.4396 0.8240 1
H H11 4 0.0558 0.1048 0.3553 1
H H12 4 0.0688 0.3987 0.1046 1
H H13 4 0.0712 0.4626 0.5884 1
H H14 4 0.0780 0.9082 0.4758 1
H H15 4 0.0809 0.6507 0.1396 1
H H16 4 0.0820 0.8244 0.0389 1
H H17 4 0.0965 0.2743 0.3183 1
H H18 4 0.0978 0.1091 0.6980 1
H H19 4 0.1019 0.8870 0.3330 1
H H20 4 0.1063 0.2223 0.1362 1
H H21 4 0.1153 0.5493 0.8926 1
H H22 4 0.1369 0.5910 0.5337 1
H H23 4 0.1477 0.7196 0.4227 1
H H24 4 0.1494 0.8519 0.9152 1
H H25 4 0.1566 0.6255 0.0198 1
H H26 4 0.1591 0.4449 0.8027 1
H H27 4 0.1779 0.4708 0.6187 1
H H28 4 0.1876 0.9866 0.8373 1
H H29 4 0.1890 0.8774 0.5565 1
H H30 4 0.1956 0.1281 0.2216 1
H H31 4 0.1963 0.2014 0.7955 1
H H32 4 0.2030 0.2343 0.6506 1
H H33 4 0.2185 0.3629 0.2400 1
H H34 4 0.2315 0.7870 0.1182 1
H H35 4 0.2360 0.9672 0.6505 1
H H36 4 0.2420 0.8198 0.8538 1
N N37 4 0.0377 0.2207 0.3402 1
N N38 4 0.0417 0.0371 0.6957 1
N N39 4 0.0499 0.2812 0.1124 1
N N40 4 0.1054 0.5161 0.8216 1
N N41 4 0.1237 0.5404 0.6002 1
N N42 4 0.1780 0.8664 0.8480 1
N N43 4 0.2130 0.8590 0.6256 1
] | 5.436 | 0.006 | 0.6941 | 0.0101 |
MP | FeO | data_[Fe12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [5.3192]
_cell_length_b [5.3192]
_cell_length_c [10.5019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [FeO]
_chemical_formula_sum '[Fe12 O12]'
_cell_volume [257.3270]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 6 0.0025 0.3299 0.8752 1
Fe Fe1 6 0.0125 0.3287 0.6258 1
O O2 6 0.0153 0.6815 0.7488 1
O O3 2 0.0000 0.0000 0.4923 1
O O4 2 0.3333 0.6667 0.0104 1
O O5 2 0.3333 0.6667 0.4911 1
] | 2.088 | 0.111 | 0.4647 | 0.1005 |
MP | Ti2PCl13 | data_[Ti16P8Cl104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [30.1659]
_cell_length_b [11.1397]
_cell_length_c [12.1293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ti2PCl13]
_chemical_formula_sum '[Ti16 P8 Cl104]'
_cell_volume [4075.9133]
_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
[
Ti Ti0 4 0.0089 0.7500 0.2721 1
Ti Ti1 4 0.0903 0.2500 0.5882 1
Ti Ti2 4 0.1815 0.2500 0.0902 1
Ti Ti3 4 0.2204 0.7500 0.7359 1
P P4 4 0.0421 0.7500 0.8073 1
P P5 4 0.1959 0.7500 0.2313 1
Cl Cl6 8 0.0254 0.1069 0.5959 1
Cl Cl7 8 0.0265 0.5987 0.1563 1
Cl Cl8 8 0.0753 0.6067 0.8517 1
Cl Cl9 8 0.1333 0.0984 0.1137 1
Cl Cl10 8 0.1372 0.0978 0.6145 1
Cl Cl11 8 0.1923 0.6068 0.3235 1
Cl Cl12 8 0.2045 0.5984 0.8507 1
Cl Cl13 8 0.2455 0.1065 0.0994 1
Cl Cl14 4 0.0159 0.2500 0.1205 1
Cl Cl15 4 0.0341 0.7500 0.6479 1
Cl Cl16 4 0.0694 0.2500 0.7924 1
Cl Cl17 4 0.0715 0.7500 0.3735 1
Cl Cl18 4 0.0872 0.2500 0.4050 1
Cl Cl19 4 0.1466 0.7500 0.1264 1
Cl Cl20 4 0.1578 0.7500 0.6360 1
Cl Cl21 4 0.1850 0.2500 0.9070 1
Cl Cl22 4 0.2003 0.2500 0.2937 1
Cl Cl23 4 0.2483 0.2500 0.6494 1
] | 2.325 | 0.0 | 0.4889 | 0.0 |
MP | K2Cu(Cl2O)2 | data_[K4Cu2Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.1208]
_cell_length_b [7.1208]
_cell_length_c [8.3355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [K2Cu(Cl2O)2]
_chemical_formula_sum '[K4 Cu2 Cl8 O4]'
_cell_volume [422.6608]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.2154 0.2154 0.5000 1
Cl Cl3 4 0.2200 0.2200 0.0000 1
O O4 4 0.0000 0.0000 0.2104 1
] | 0.001 | 0.627 | 0.0017 | 0.3423 |
MP | Li2SnCSO7 | data_[Li4Sn2C2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
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 [5.1098]
_cell_length_b [6.8284]
_cell_length_c [9.5270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2SnCSO7]
_chemical_formula_sum '[Li4 Sn2 C2 S2 O14]'
_cell_volume [332.4122]
_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 0.2192 0.5264 0.8187 1
Sn Sn1 2 0.2335 0.7500 0.3738 1
C C2 2 0.2322 0.7500 0.0860 1
S S3 2 0.2318 0.2500 0.3634 1
O O4 4 0.0851 0.0745 0.3099 1
O O5 2 0.0135 0.7500 0.1604 1
O O6 2 0.2261 0.7500 0.9527 1
O O7 2 0.2270 0.2500 0.5206 1
O O8 2 0.4519 0.7500 0.1582 1
O O9 2 0.4972 0.7500 0.6879 1
] | 3.906 | 0.103 | 0.6119 | 0.095 |
MP | AgN3 | data_[Ag4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.4133]
_cell_length_b [6.6844]
_cell_length_c [6.3654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [AgN3]
_chemical_formula_sum '[Ag4 N12]'
_cell_volume [230.3286]
_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 0.0000 0.5000 0.2500 1
N N1 8 0.1869 0.0934 0.5000 1
N N2 4 0.0000 0.0000 0.0000 1
] | 1.571 | 0.625 | 0.4032 | 0.3416 |
MP | Cr2(WO4)3 | data_[Cr8W12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.0915]
_cell_length_b [9.4381]
_cell_length_c [9.5146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Cr2(WO4)3]
_chemical_formula_sum '[Cr8 W12 O48]'
_cell_volume [1175.6093]
_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
[
Cr Cr0 8 0.1206 0.2503 0.9628 1
W W1 8 0.1447 0.1031 0.6139 1
W W2 4 0.0000 0.4697 0.2500 1
O O3 8 0.0205 0.1748 0.5709 1
O O4 8 0.0690 0.3609 0.1260 1
O O5 8 0.0916 0.4181 0.8391 1
O O6 8 0.1462 0.0875 0.0917 1
O O7 8 0.1723 0.1409 0.7967 1
O O8 8 0.2385 0.1811 0.4980 1
] | 3.022 | 0.076 | 0.55 | 0.0752 |
MP | BaB2F8 | data_[Ba2B4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7628]
_cell_length_b [5.1103]
_cell_length_c [4.8565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaB2F8]
_chemical_formula_sum '[Ba2 B4 F16]'
_cell_volume [293.6313]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
B B1 4 0.1523 0.5000 0.7086 1
F F2 8 0.1156 0.2722 0.5326 1
F F3 4 0.1008 0.5000 0.9262 1
F F4 4 0.2295 0.0000 0.1491 1
] | 8.051 | 0.0 | 0.7941 | 0.0 |
MP | Na2Al2B2O7 | data_[Na4Al4B4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.8704]
_cell_length_b [15.5899]
_cell_length_c [4.8753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8891]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2Al2B2O7]
_chemical_formula_sum '[Na4 Al4 B4 O14]'
_cell_volume [320.9378]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Na Na1 2 0.0057 0.7500 0.9947 1
Al Al2 4 0.3418 0.1389 0.6706 1
B B3 4 0.3313 0.6048 0.6664 1
O O4 4 0.0375 0.6102 0.6455 1
O O5 4 0.3533 0.6003 0.3947 1
O O6 4 0.3966 0.1029 0.0395 1
O O7 2 0.3684 0.2500 0.6828 1
] | 4.24 | 0.0 | 0.6321 | 0.0 |
MP | S(ClO)2 | data_[S8Cl16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.9449]
_cell_length_b [16.4302]
_cell_length_c [5.7820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [S(ClO)2]
_chemical_formula_sum '[S8 Cl16 O16]'
_cell_volume [1039.7622]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 8 0.0000 0.0000 0.2501 1
Cl Cl1 16 0.1231 0.2944 0.2762 1
O O2 16 0.0532 0.4324 0.8695 1
] | 3.787 | 0.0 | 0.6044 | 0.0 |
MP | Na4P6PbO18 | data_[Na4P6Pb1O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3903]
_cell_length_b [7.9461]
_cell_length_c [7.9563]
_cell_angle_alpha [117.7113]
_cell_angle_beta [95.4500]
_cell_angle_gamma [101.6123]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4P6PbO18]
_chemical_formula_sum '[Na4 P6 Pb1 O18]'
_cell_volume [395.4747]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1738 0.5111 0.3402 1
Na Na1 1 0.5049 0.0018 0.4919 1
Na Na2 1 0.8197 0.4720 0.6538 1
Na Na3 1 0.8810 0.0467 0.2378 1
P P4 1 0.2320 0.6988 0.0213 1
P P5 1 0.2351 0.3462 0.6634 1
P P6 1 0.4913 0.7332 0.7787 1
P P7 1 0.5080 0.2728 0.2209 1
P P8 1 0.7694 0.6544 0.3309 1
P P9 1 0.7743 0.2946 0.9785 1
Pb Pb10 1 0.0902 0.9761 0.8014 1
O O11 1 0.0748 0.7508 0.9349 1
O O12 1 0.0785 0.3421 0.5252 1
O O13 1 0.2060 0.4625 0.8858 1
O O14 1 0.2575 0.7447 0.2272 1
O O15 1 0.2691 0.1557 0.6336 1
O O16 1 0.2956 0.2052 0.1709 1
O O17 1 0.3648 0.7900 0.6652 1
O O18 1 0.4333 0.7928 0.9880 1
O O19 1 0.4341 0.4904 0.6774 1
O O20 1 0.5665 0.5147 0.3160 1
O O21 1 0.5735 0.2055 0.0152 1
O O22 1 0.6206 0.2189 0.3459 1
O O23 1 0.7018 0.7993 0.8137 1
O O24 1 0.7449 0.8474 0.3610 1
O O25 1 0.7466 0.2466 0.7718 1
O O26 1 0.8034 0.5321 0.1127 1
O O27 1 0.9202 0.6547 0.4741 1
O O28 1 0.9291 0.2387 0.0624 1
] | 4.895 | 0.006 | 0.6678 | 0.0101 |
MP | Zr6GeI14 | data_[Zr24Ge4I56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ge 2.0100 1.2500 0.7700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.2889]
_cell_length_b [14.6821]
_cell_length_c [13.2571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Zr6GeI14]
_chemical_formula_sum '[Zr24 Ge4 I56]'
_cell_volume [3170.4810]
_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
[
Zr Zr0 16 0.1144 0.0676 0.1164 1
Zr Zr1 8 0.0000 0.1452 0.8938 1
Ge Ge2 4 0.0000 0.0000 0.0000 1
I I3 16 0.1244 0.2411 0.0093 1
I I4 16 0.1261 0.4097 0.2520 1
I I5 8 0.0000 0.1529 0.2654 1
I I6 8 0.2487 0.5000 0.0000 1
I I7 8 0.2500 0.1519 0.2500 1
] | 0.903 | 0.0 | 0.2967 | 0.0 |
MP | RbPO3 | data_[Rb4P4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.0738]
_cell_length_b [13.3825]
_cell_length_c [4.8625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbPO3]
_chemical_formula_sum '[Rb4 P4 O12]'
_cell_volume [395.2360]
_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 0.0000 0.3439 0.2500 1
P P1 4 0.0000 0.0776 0.2500 1
O O2 8 0.2133 0.1344 0.2500 1
O O3 4 0.0000 0.0000 0.0000 1
] | 4.524 | 0.052 | 0.6482 | 0.056 |
MP | Sr4SO3 | data_[Sr4S1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.4855]
_cell_length_b [5.4855]
_cell_length_c [5.4855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Sr4SO3]
_chemical_formula_sum '[Sr4 S1 O3]'
_cell_volume [165.0654]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.5000 0.5000 1
Sr Sr1 1 0.0000 0.0000 0.0000 1
S S2 1 0.5000 0.5000 0.5000 1
O O3 3 0.0000 0.0000 0.5000 1
] | 2.673 | 0.2 | 0.5211 | 0.156 |
MP | Cs2DyCuCl6 | data_[Cs8Dy4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.5297]
_cell_length_b [10.5297]
_cell_length_c [10.5297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2DyCuCl6]
_chemical_formula_sum '[Cs8 Dy4 Cu4 Cl24]'
_cell_volume [1167.4668]
_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
Dy Dy1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2520 1
] | 2.244 | 0.039 | 0.4809 | 0.0447 |
MP | Dy2MnSbO7 | data_[Dy8Mn4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1355]
_cell_length_b [7.4742]
_cell_length_c [10.3732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Dy2MnSbO7]
_chemical_formula_sum '[Dy8 Mn4 Sb4 O28]'
_cell_volume [553.2258]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.0000 0.5000 1
Dy Dy1 4 0.2500 0.2500 0.2500 1
Mn Mn2 4 0.2500 0.2500 0.7500 1
Sb Sb3 4 0.0000 0.0000 0.0000 1
O O4 16 0.2084 0.0322 0.8743 1
O O5 4 0.0000 0.2500 0.0791 1
O O6 4 0.0000 0.2500 0.3768 1
O O7 4 0.0000 0.2500 0.6680 1
] | 0.376 | 0.001 | 0.1693 | 0.0024 |
MP | Ho6WO12 | data_[Ho18W3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.0999]
_cell_length_b [10.0999]
_cell_length_c [9.6220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ho6WO12]
_chemical_formula_sum '[Ho18 W3 O36]'
_cell_volume [850.0189]
_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
[
Ho Ho0 18 0.0432 0.7890 0.6469 1
W W1 3 0.0000 0.0000 0.0000 1
O O2 18 0.0322 0.8071 0.4013 1
O O3 18 0.0398 0.8597 0.8898 1
] | 3.4 | 0.035 | 0.5782 | 0.0411 |
MP | K3In3(PO4)4 | data_[K12In12P16O64]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8460]
_cell_length_b [9.9851]
_cell_length_c [18.7906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2345]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3In3(PO4)4]
_chemical_formula_sum '[K12 In12 P16 O64]'
_cell_volume [1579.6029]
_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 0.0410 0.6100 0.8677 1
K K1 4 0.2389 0.7288 0.2140 1
K K2 4 0.4309 0.5263 0.1017 1
In In3 4 0.1889 0.2286 0.8650 1
In In4 4 0.2346 0.5750 0.4906 1
In In5 4 0.3499 0.1396 0.1611 1
P P6 4 0.0618 0.2326 0.0048 1
P P7 4 0.0778 0.0315 0.2120 1
P P8 4 0.4323 0.1026 0.7953 1
P P9 4 0.4727 0.2224 0.0257 1
O O10 4 0.0245 0.6150 0.7130 1
O O11 4 0.0484 0.6078 0.3653 1
O O12 4 0.0668 0.2076 0.4302 1
O O13 4 0.0974 0.0979 0.2917 1
O O14 4 0.1161 0.7304 0.5205 1
O O15 4 0.1384 0.0873 0.0286 1
O O16 4 0.1666 0.1902 0.5877 1
O O17 4 0.2402 0.0268 0.2168 1
O O18 4 0.2800 0.1224 0.7985 1
O O19 4 0.3571 0.7114 0.4578 1
O O20 4 0.3603 0.1010 0.9732 1
O O21 4 0.3916 0.1552 0.4663 1
O O22 4 0.4151 0.5171 0.2394 1
O O23 4 0.4171 0.5593 0.6192 1
O O24 4 0.4754 0.2360 0.7693 1
O O25 4 0.4822 0.2386 0.1102 1
] | 3.232 | 0.0 | 0.566 | 0.0 |
MP | CrN3O4 | data_[Cr12N36O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7632]
_cell_length_b [24.3775]
_cell_length_c [7.9361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CrN3O4]
_chemical_formula_sum '[Cr12 N36 O48]'
_cell_volume [1888.8094]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 8 0.1903 0.0849 0.1279 1
Cr Cr1 4 0.1369 0.2500 0.6815 1
N N2 8 0.0259 0.0853 0.0314 1
N N3 8 0.1285 0.0762 0.3484 1
N N4 8 0.2079 0.5930 0.4294 1
N N5 4 0.0214 0.7500 0.6103 1
N N6 4 0.2209 0.7500 0.0274 1
N N7 4 0.2233 0.2500 0.8470 1
O O8 8 0.0040 0.1884 0.7101 1
O O9 8 0.1126 0.1706 0.6279 1
O O10 8 0.1820 0.1687 0.1553 1
O O11 8 0.1833 0.5160 0.6755 1
O O12 8 0.2003 0.6536 0.7178 1
O O13 8 0.2023 0.0010 0.1042 1
] | 0.737 | 2.389 | 0.2625 | 0.7142 |
MP | Zr(Se2Cl3)2 | data_[Zr4Se16Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [11.0977]
_cell_length_b [11.1915]
_cell_length_c [11.1937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Zr(Se2Cl3)2]
_chemical_formula_sum '[Zr4 Se16 Cl24]'
_cell_volume [1390.2677]
_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
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
Se Se1 8 0.0847 0.0933 0.5790 1
Se Se2 8 0.1083 0.6005 0.0046 1
Cl Cl3 8 0.0684 0.6720 0.3711 1
Cl Cl4 8 0.1282 0.1349 0.8839 1
Cl Cl5 8 0.1712 0.5392 0.6428 1
] | 1.357 | 0.0 | 0.3733 | 0.0 |
MP | Sr(BS2)2 | data_[Sr9B18S36]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.7049]
_cell_length_b [8.7049]
_cell_length_c [22.2882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sr(BS2)2]
_chemical_formula_sum '[Sr9 B18 S36]'
_cell_volume [1462.6350]
_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
[
Sr Sr0 6 0.0000 0.0000 0.1909 1
Sr Sr1 3 0.0000 0.0000 0.0000 1
B B2 18 0.0323 0.8170 0.5810 1
S S3 18 0.0344 0.8041 0.4154 1
S S4 18 0.0448 0.7635 0.9074 1
] | 2.979 | 0.009 | 0.5466 | 0.014 |
MP | NdSi3N5 | data_[Nd4Si12N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.8031]
_cell_length_b [7.8622]
_cell_length_c [11.3030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NdSi3N5]
_chemical_formula_sum '[Nd4 Si12 N20]'
_cell_volume [426.8389]
_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 4 0.0030 0.4398 0.8293 1
Si Si1 4 0.0145 0.3379 0.1611 1
Si Si2 4 0.0167 0.2071 0.4167 1
Si Si3 4 0.0240 0.0331 0.9589 1
N N4 4 0.0470 0.1571 0.0804 1
N N5 4 0.1687 0.2938 0.2949 1
N N6 4 0.1694 0.1116 0.8314 1
N N7 4 0.1845 0.5185 0.0932 1
N N8 4 0.2053 0.8506 0.0110 1
] | 3.477 | 0.005 | 0.5836 | 0.0088 |
MP | Li2SnP2O7 | data_[Li8Sn4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
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 [15.8471]
_cell_length_b [5.2358]
_cell_length_c [9.4640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2SnP2O7]
_chemical_formula_sum '[Li8 Sn4 P8 O28]'
_cell_volume [703.6602]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1958 0.3569 0.0522 1
Sn Sn1 4 0.0000 0.5000 0.0000 1
P P2 8 0.1082 0.1226 0.3182 1
O O3 8 0.1152 0.3356 0.4357 1
O O4 8 0.1195 0.2324 0.1763 1
O O5 8 0.1720 0.1040 0.8919 1
O O6 4 0.0000 0.0020 0.2500 1
] | 2.241 | 0.086 | 0.4806 | 0.0827 |
MP | Ba2PCl | data_[Ba6P3Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6736]
_cell_length_b [4.6736]
_cell_length_c [23.0803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2PCl]
_chemical_formula_sum '[Ba6 P3 Cl3]'
_cell_volume [436.5855]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2404 1
P P1 3 -0.0000 -0.0000 0.5000 1
Cl Cl2 3 0.0000 0.0000 0.0000 1
] | 1.26 | 0.0 | 0.3586 | 0.0 |
MP | BaNaNd(GeO3)3 | data_[Ba4Na4Nd4Ge12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.9440]
_cell_length_b [11.8722]
_cell_length_c [13.0641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaNaNd(GeO3)3]
_chemical_formula_sum '[Ba4 Na4 Nd4 Ge12 O36]'
_cell_volume [921.9138]
_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 0.1066 0.6139 0.0819 1
Na Na1 4 0.0625 0.2788 0.1144 1
Nd Nd2 4 0.1168 0.9638 0.1415 1
Ge Ge3 4 0.0977 0.3602 0.8608 1
Ge Ge4 4 0.1010 0.0898 0.8837 1
Ge Ge5 4 0.1081 0.7040 0.8119 1
O O6 4 0.0006 0.9926 0.9710 1
O O7 4 0.0403 0.9613 0.5665 1
O O8 4 0.1145 0.8338 0.7378 1
O O9 4 0.1169 0.2314 0.9385 1
O O10 4 0.1240 0.6001 0.7099 1
O O11 4 0.1322 0.6168 0.3125 1
O O12 4 0.1393 0.1970 0.6171 1
O O13 4 0.1422 0.9370 0.3233 1
O O14 4 0.1453 0.3113 0.3822 1
] | 3.787 | 0.0 | 0.6044 | 0.0 |
MP | Li7Mn4(P2O7)4 | data_[Li14Mn8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [11.3701]
_cell_length_b [9.9243]
_cell_length_c [9.9387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li7Mn4(P2O7)4]
_chemical_formula_sum '[Li14 Mn8 P16 O56]'
_cell_volume [1092.9200]
_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 0.0274 0.3551 0.5870 1
Li Li1 2 0.0420 0.3393 0.1508 1
Li Li2 2 0.4473 0.0287 0.1117 1
Li Li3 2 0.4550 0.1726 0.8308 1
Li Li4 2 0.5447 0.3264 0.1699 1
Li Li5 2 0.5531 0.4714 0.8888 1
Li Li6 2 0.9715 0.1379 0.4137 1
Mn Mn7 2 0.1712 0.0326 0.2407 1
Mn Mn8 2 0.3244 0.3278 0.2972 1
Mn Mn9 2 0.6827 0.1682 0.7073 1
Mn Mn10 2 0.8249 0.4627 0.7584 1
P P11 2 0.1080 0.4565 0.8808 1
P P12 2 0.2406 0.2023 0.9742 1
P P13 2 0.2443 0.1825 0.5584 1
P P14 2 0.4275 0.4000 0.6231 1
P P15 2 0.5735 0.1007 0.3784 1
P P16 2 0.7563 0.3172 0.4410 1
P P17 2 0.7589 0.2982 0.0258 1
P P18 2 0.8901 0.0435 0.1183 1
O O19 2 0.0016 0.3961 0.7723 1
O O20 2 0.0760 0.4747 0.0189 1
O O21 2 0.1126 0.1858 0.5632 1
O O22 2 0.1515 0.1052 0.8877 1
O O23 2 0.1570 0.4187 0.3199 1
O O24 2 0.2130 0.2133 0.1214 1
O O25 2 0.2205 0.3501 0.9039 1
O O26 2 0.2707 0.1612 0.4136 1
O O27 2 0.2966 0.3299 0.6125 1
O O28 2 0.3129 0.0777 0.6643 1
O O29 2 0.3732 0.1713 0.9802 1
O O30 2 0.4189 0.4608 0.1877 1
O O31 2 0.4473 0.4083 0.4765 1
O O32 2 0.4816 0.1862 0.2767 1
O O33 2 0.5189 0.3136 0.7248 1
O O34 2 0.5547 0.0909 0.5256 1
O O35 2 0.5805 0.0394 0.8139 1
O O36 2 0.6293 0.3359 0.0259 1
O O37 2 0.6878 0.4215 0.3351 1
O O38 2 0.7038 0.1700 0.3863 1
O O39 2 0.7304 0.3384 0.5850 1
O O40 2 0.7767 0.1513 0.0920 1
O O41 2 0.7796 0.2934 0.8755 1
O O42 2 0.8382 0.0757 0.6803 1
O O43 2 0.8550 0.3908 0.1146 1
O O44 2 0.8882 0.3135 0.4364 1
O O45 2 0.9243 0.0215 0.9836 1
O O46 2 0.9956 0.1162 0.2226 1
] | 0.015 | 0.02 | 0.0146 | 0.0264 |
MP | TiFe2Sn | data_[Ti4Fe8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0450]
_cell_length_b [6.0450]
_cell_length_c [6.0450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TiFe2Sn]
_chemical_formula_sum '[Ti4 Fe8 Sn4]'
_cell_volume [220.8933]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
Fe Fe1 8 0.2500 0.2500 0.2500 1
Sn Sn2 4 0.0000 0.0000 0.5000 1
] | 0.049 | 0.0 | 0.0371 | 0.0 |
MP | Sb2Te(SeF5)2 | data_[Sb32Te16Se32F160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [15.6095]
_cell_length_b [17.5904]
_cell_length_c [17.6949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Sb2Te(SeF5)2]
_chemical_formula_sum '[Sb32 Te16 Se32 F160]'
_cell_volume [4858.6162]
_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
[
Sb Sb0 8 0.2280 0.5316 0.7967 1
Sb Sb1 8 0.2375 0.7255 0.5311 1
Sb Sb2 8 0.2432 0.0498 0.0834 1
Sb Sb3 4 0.0000 0.0000 0.0000 1
Sb Sb4 4 0.0000 0.0000 0.5000 1
Te Te5 8 0.0054 0.6222 0.2457 1
Te Te6 8 0.0073 0.7261 0.3717 1
Se Se7 8 0.0014 0.1765 0.8139 1
Se Se8 8 0.0663 0.1615 0.6961 1
Se Se9 8 0.0735 0.2131 0.3469 1
Se Se10 8 0.1317 0.7047 0.2810 1
F F11 8 0.0385 0.0422 0.4056 1
F F12 8 0.0472 0.5968 0.9736 1
F F13 8 0.0542 0.5712 0.4324 1
F F14 8 0.0691 0.5368 0.5823 1
F F15 8 0.0877 0.0740 0.9794 1
F F16 8 0.1072 0.0280 0.5477 1
F F17 8 0.1085 0.5504 0.7816 1
F F18 8 0.1151 0.7311 0.5248 1
F F19 8 0.1388 0.2280 0.5365 1
F F20 8 0.1514 0.0122 0.7937 1
F F21 8 0.1565 0.1078 0.1373 1
F F22 8 0.1669 0.5948 0.1448 1
F F23 8 0.2042 0.0751 0.2948 1
F F24 8 0.2240 0.5344 0.9041 1
F F25 8 0.2326 0.7379 0.6379 1
F F26 8 0.2349 0.5289 0.6821 1
F F27 8 0.2360 0.6175 0.5385 1
F F28 8 0.2412 0.6617 0.0198 1
F F29 8 0.2447 0.7219 0.4235 1
F F30 8 0.2491 0.6383 0.7903 1
] | 1.762 | 0.015 | 0.4275 | 0.021 |
MP | Y4Ga2O9 | data_[Y16Ga8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4248]
_cell_length_b [10.6717]
_cell_length_c [11.4163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y4Ga2O9]
_chemical_formula_sum '[Y16 Ga8 O36]'
_cell_volume [861.6771]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0936 0.6286 0.9414 1
Y Y1 4 0.2263 0.0990 0.1999 1
Y Y2 4 0.2626 0.6155 0.2802 1
Y Y3 4 0.4173 0.1155 0.5920 1
Ga Ga4 4 0.0541 0.1710 0.8777 1
Ga Ga5 4 0.4139 0.6761 0.6087 1
O O6 4 0.0202 0.2448 0.2287 1
O O7 4 0.0630 0.0013 0.8567 1
O O8 4 0.1660 0.0030 0.6083 1
O O9 4 0.1777 0.7386 0.6134 1
O O10 4 0.1904 0.2340 0.0276 1
O O11 4 0.3125 0.0060 0.3947 1
O O12 4 0.3794 0.7388 0.4531 1
O O13 4 0.4645 0.2328 0.2515 1
O O14 4 0.4753 0.5185 0.6754 1
] | 3.74 | 0.021 | 0.6013 | 0.0275 |
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