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 | CuH4(IO4)2 | data_[Cu2H8I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
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 [6.7198]
_cell_length_b [4.8855]
_cell_length_c [11.3367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3627]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH4(IO4)2]
_chemical_formula_sum '[Cu2 H8 I4 O16]'
_cell_volume [360.5456]
_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
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
H H1 4 0.1784 0.5913 0.9264 1
H H2 4 0.3405 0.7340 0.0404 1
I I3 4 0.2604 0.1389 0.7681 1
O O4 4 0.0709 0.1877 0.3363 1
O O5 4 0.2092 0.2099 0.1149 1
O O6 4 0.2245 0.7278 0.4668 1
O O7 4 0.4833 0.1511 0.3411 1
] | 0.526 | 0.011 | 0.212 | 0.0164 |
MP | NaLi(AsS2)2 | data_[Na1Li1As2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5377]
_cell_length_b [5.6754]
_cell_length_c [6.7299]
_cell_angle_alpha [67.0563]
_cell_angle_beta [68.8255]
_cell_angle_gamma [89.8525]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLi(AsS2)2]
_chemical_formula_sum '[Na1 Li1 As2 S4]'
_cell_volume [179.2595]
_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 0.5233 0.7828 0.9553 1
Li Li1 1 0.0231 0.2603 0.9586 1
As As2 1 0.3488 0.0956 0.3851 1
As As3 1 0.8465 0.5195 0.3888 1
S S4 1 0.0022 0.7317 0.0054 1
S S5 1 0.2249 0.4482 0.4814 1
S S6 1 0.4941 0.2619 0.0010 1
S S7 1 0.7472 0.0909 0.4427 1
] | 0.0 | 0.009 | 0.0 | 0.014 |
MP | Cs2ZrCl6 | data_[Cs8Zr4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.7996]
_cell_length_b [10.7996]
_cell_length_c [10.7996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ZrCl6]
_chemical_formula_sum '[Cs8 Zr4 Cl24]'
_cell_volume [1259.5664]
_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
Zr Zr1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2309 1
] | 3.653 | 0.0 | 0.5956 | 0.0 |
MP | Ba2YInSe5 | data_[Ba8Y4In4Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3152]
_cell_length_b [19.1238]
_cell_length_c [13.5590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2YInSe5]
_chemical_formula_sum '[Ba8 Y4 In4 Se20]'
_cell_volume [1118.9368]
_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 0.0000 0.1174 0.1809 1
Ba Ba1 4 0.0000 0.1326 0.8136 1
Y Y2 4 0.0000 0.2113 0.5183 1
In In3 4 0.0000 0.4473 0.9364 1
Se Se4 4 0.0000 0.0509 0.5492 1
Se Se5 4 0.0000 0.2908 0.1571 1
Se Se6 4 0.0000 0.3132 0.8710 1
Se Se7 4 0.0000 0.3557 0.5003 1
Se Se8 4 0.0000 0.4952 0.2665 1
] | 1.177 | 0.007 | 0.3453 | 0.0115 |
MP | Na2V2O5 | data_[Na8V8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [14.4628]
_cell_length_b [5.6358]
_cell_length_c [5.4047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Na2V2O5]
_chemical_formula_sum '[Na8 V8 O20]'
_cell_volume [440.5369]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1073 0.5296 0.5025 1
V V1 4 0.0000 0.0000 0.5067 1
V V2 4 0.2500 0.0710 0.5437 1
O O3 8 0.0122 0.2487 0.7191 1
O O4 8 0.1408 0.5588 0.9772 1
O O5 4 0.2500 0.1318 0.8872 1
] | 0.678 | 0.071 | 0.2493 | 0.0714 |
MP | KNO3 | data_[K2N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6259]
_cell_length_b [5.5729]
_cell_length_c [7.2460]
_cell_angle_alpha [89.9074]
_cell_angle_beta [73.4784]
_cell_angle_gamma [89.8348]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KNO3]
_chemical_formula_sum '[K2 N2 O6]'
_cell_volume [179.0882]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0226 0.0020 0.9818 1
K K1 1 0.5333 0.4980 0.4901 1
N N2 1 0.0413 0.0009 0.4791 1
N N3 1 0.6324 0.4992 0.9340 1
O O4 1 0.0419 0.2284 0.4741 1
O O5 1 0.1575 0.8914 0.5932 1
O O6 1 0.5661 0.3017 0.8694 1
O O7 1 0.5663 0.6961 0.8687 1
O O8 1 0.7714 0.4987 0.0629 1
O O9 1 0.9253 0.8837 0.3677 1
] | 3.063 | 0.012 | 0.5532 | 0.0176 |
MP | SiNi2(P2O7)2 | data_[Si4Ni8P16O56]
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
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 [17.0615]
_cell_length_b [4.9743]
_cell_length_c [12.3402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SiNi2(P2O7)2]
_chemical_formula_sum '[Si4 Ni8 P16 O56]'
_cell_volume [1017.9423]
_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
[
Si Si0 4 0.0000 0.3407 0.2500 1
Ni Ni1 8 0.2475 0.3498 0.6290 1
P P2 8 0.1266 0.1323 0.1365 1
P P3 8 0.1363 0.3343 0.9161 1
O O4 8 0.0456 0.1488 0.1777 1
O O5 8 0.0637 0.4683 0.8323 1
O O6 8 0.0949 0.2819 0.0185 1
O O7 8 0.1441 0.1576 0.6205 1
O O8 8 0.1550 0.0728 0.8682 1
O O9 8 0.1943 0.3035 0.2071 1
O O10 8 0.2046 0.4656 0.4556 1
] | 4.341 | 0.003 | 0.6379 | 0.0058 |
MP | Cs3Tb10C4Cl21 | data_[Cs12Tb40C16Cl84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tb 1.1000 1.7500 0.9815
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.5429]
_cell_length_b [12.6479]
_cell_length_c [15.2803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3Tb10C4Cl21]
_chemical_formula_sum '[Cs12 Tb40 C16 Cl84]'
_cell_volume [4503.9240]
_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 0.1051 0.2452 0.0475 1
Cs Cs1 4 0.0000 0.0273 0.7500 1
Tb Tb2 8 0.0962 0.1365 0.5165 1
Tb Tb3 8 0.1232 0.3713 0.3815 1
Tb Tb4 8 0.1291 0.3746 0.6287 1
Tb Tb5 8 0.2164 0.1356 0.6998 1
Tb Tb6 8 0.2368 0.1372 0.4596 1
C C7 8 0.1656 0.2858 0.5020 1
C C8 8 0.1873 0.2218 0.5764 1
Cl Cl9 8 0.0329 0.2553 0.6135 1
Cl Cl10 8 0.0378 0.2253 0.3660 1
Cl Cl11 8 0.0763 0.4975 0.4896 1
Cl Cl12 8 0.0819 0.4707 0.2225 1
Cl Cl13 8 0.1268 0.0039 0.6613 1
Cl Cl14 8 0.1452 0.0032 0.9209 1
Cl Cl15 8 0.1599 0.2712 0.7896 1
Cl Cl16 8 0.1851 0.2420 0.2781 1
Cl Cl17 8 0.2199 0.4874 0.1466 1
Cl Cl18 8 0.2217 0.4955 0.3976 1
Cl Cl19 4 0.0000 0.0000 0.0000 1
] | 0.676 | 0.0 | 0.2488 | 0.0 |
MP | LiVF4 | data_[Li4V4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [4.9690]
_cell_length_b [4.9690]
_cell_length_c [9.9674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [LiVF4]
_chemical_formula_sum '[Li4 V4 F16]'
_cell_volume [246.1038]
_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 0.0000 1
V V1 4 0.0000 0.0000 0.5000 1
F F2 16 0.2092 0.2263 0.3464 1
] | 3.049 | 0.095 | 0.5521 | 0.0893 |
MP | Li3FeOF3 | data_[Li6Fe2O2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.9954]
_cell_length_b [5.1764]
_cell_length_c [10.3771]
_cell_angle_alpha [79.6267]
_cell_angle_beta [89.8764]
_cell_angle_gamma [73.3573]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3FeOF3]
_chemical_formula_sum '[Li6 Fe2 O2 F6]'
_cell_volume [151.4318]
_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 0.0024 0.0034 0.2491 1
Li Li1 2 0.2501 0.5016 0.6170 1
Li Li2 1 0.5000 0.0000 0.0000 1
Li Li3 1 0.5000 0.0000 0.5000 1
Fe Fe4 2 0.2649 0.4834 0.1171 1
O O5 2 0.1149 0.7616 0.9326 1
F F6 2 0.1271 0.7480 0.4384 1
F F7 2 0.3638 0.2641 0.7969 1
F F8 2 0.3781 0.2459 0.3238 1
] | 3.183 | 0.363 | 0.5623 | 0.2384 |
MP | LiPrS2 | data_[Li4Pr4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.0352]
_cell_length_b [11.4773]
_cell_length_c [5.6811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiPrS2]
_chemical_formula_sum '[Li4 Pr4 S8]'
_cell_volume [370.5989]
_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 0.1232 0.6261 0.5003 1
Pr Pr1 4 0.1229 0.1290 0.4958 1
S S2 4 0.1244 0.3689 0.4959 1
S S3 4 0.1322 0.8721 0.5049 1
] | 1.888 | 0.034 | 0.4425 | 0.0402 |
MP | Na2TeO4 | data_[Na8Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.8419]
_cell_length_b [12.3675]
_cell_length_c [5.2916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na2TeO4]
_chemical_formula_sum '[Na8 Te4 O16]'
_cell_volume [382.3143]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2259 0.7500 1
Na Na1 4 0.0000 0.3617 0.2500 1
Te Te2 4 0.0000 0.0717 0.2500 1
O O3 8 0.1793 0.0502 0.5709 1
O O4 8 0.2016 0.1739 0.1123 1
] | 1.804 | 0.0 | 0.4326 | 0.0 |
MP | Na2SO4 | data_[Na4S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8335]
_cell_length_b [5.8985]
_cell_length_c [7.0557]
_cell_angle_alpha [86.9143]
_cell_angle_beta [68.6194]
_cell_angle_gamma [86.3662]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2SO4]
_chemical_formula_sum '[Na4 S2 O8]'
_cell_volume [225.4920]
_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 1 0.2708 0.6166 0.3349 1
Na Na1 1 0.6757 0.9815 0.7062 1
Na Na2 1 0.8696 0.9925 0.1797 1
Na Na3 1 0.9074 0.4587 0.9200 1
S S4 1 0.3595 0.1962 0.1147 1
S S5 1 0.6827 0.4989 0.4781 1
O O6 1 0.0712 0.8426 0.8085 1
O O7 1 0.2476 0.2815 0.9580 1
O O8 1 0.2728 0.9543 0.1769 1
O O9 1 0.2862 0.8478 0.6752 1
O O10 1 0.6419 0.1649 0.9960 1
O O11 1 0.7323 0.6153 0.2669 1
O O12 1 0.7688 0.2508 0.4470 1
O O13 1 0.8473 0.6103 0.5720 1
] | 0.185 | 0.743 | 0.1022 | 0.3805 |
MP | Zn2NCl | data_[Zn8N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.1892]
_cell_length_b [7.4425]
_cell_length_c [5.9972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Zn2NCl]
_chemical_formula_sum '[Zn8 N4 Cl4]'
_cell_volume [276.2513]
_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
[
Zn Zn0 4 0.0286 0.4484 0.2013 1
Zn Zn1 4 0.1220 0.8246 0.3512 1
N N2 4 0.0758 0.3730 0.9018 1
Cl Cl3 4 0.0818 0.8783 0.9016 1
] | 1.97 | 0.0 | 0.4518 | 0.0 |
MP | LiZnPH2O5 | data_[Li4Zn4P4H8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
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 [Pna2_1]
_cell_length_a [10.8039]
_cell_length_b [8.1647]
_cell_length_c [5.0662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiZnPH2O5]
_chemical_formula_sum '[Li4 Zn4 P4 H8 O20]'
_cell_volume [446.8943]
_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 0.1840 0.3131 0.7977 1
Zn Zn1 4 0.1275 0.1201 0.2993 1
P P2 4 0.1664 0.9100 0.8015 1
H H3 4 0.0007 0.5268 0.1661 1
H H4 4 0.0462 0.6767 0.3300 1
O O5 4 0.0141 0.4125 0.8328 1
O O6 4 0.0439 0.8217 0.8650 1
O O7 4 0.1668 0.0864 0.9220 1
O O8 4 0.1867 0.9251 0.4971 1
O O9 4 0.2248 0.3113 0.4230 1
] | 4.208 | 0.02 | 0.6302 | 0.0264 |
MP | Zn(CN)2 | data_[Zn2C4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [5.9572]
_cell_length_b [5.9572]
_cell_length_c [5.9513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [Zn(CN)2]
_chemical_formula_sum '[Zn2 C4 N4]'
_cell_volume [211.2044]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.2581 1
C C1 4 0.1989 0.8011 0.4415 1
N N2 4 0.1880 0.1880 0.0544 1
] | 5.515 | 0.255 | 0.6978 | 0.186 |
MP | Na2Cr4O13 | data_[Na8Cr16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.4573]
_cell_length_b [7.2452]
_cell_length_c [9.1707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Cr4O13]
_chemical_formula_sum '[Na8 Cr16 O52]'
_cell_volume [1159.0257]
_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 0.0549 0.1740 0.3219 1
Na Na1 4 0.4331 0.6451 0.1823 1
Cr Cr2 4 0.0841 0.6729 0.4448 1
Cr Cr3 4 0.2438 0.1935 0.0866 1
Cr Cr4 4 0.2513 0.6464 0.8236 1
Cr Cr5 4 0.4187 0.1763 0.0395 1
O O6 4 0.0105 0.6868 0.9298 1
O O7 4 0.0742 0.5123 0.3212 1
O O8 4 0.0880 0.5833 0.6075 1
O O9 4 0.1701 0.6924 0.9194 1
O O10 4 0.1731 0.1663 0.5649 1
O O11 4 0.2372 0.0823 0.2573 1
O O12 4 0.2416 0.0449 0.9585 1
O O13 4 0.2617 0.7140 0.1915 1
O O14 4 0.3285 0.6509 0.9245 1
O O15 4 0.3318 0.1940 0.5847 1
O O16 4 0.4147 0.1271 0.8669 1
O O17 4 0.4242 0.5123 0.6358 1
O O18 4 0.4923 0.1895 0.5777 1
] | 1.834 | 0.058 | 0.4362 | 0.061 |
MP | Sr3Li6Nb2O11 | data_[Sr6Li12Nb4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [10.7049]
_cell_length_b [8.4449]
_cell_length_c [5.8695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Sr3Li6Nb2O11]
_chemical_formula_sum '[Sr6 Li12 Nb4 O22]'
_cell_volume [530.6131]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2638 0.5000 1
Sr Sr1 2 0.2500 0.0000 0.6166 1
Li Li2 4 0.0000 0.3544 0.0000 1
Li Li3 4 0.2500 0.1470 0.1466 1
Li Li4 4 0.2500 0.3144 0.7809 1
Nb Nb5 2 0.0000 0.0000 0.0000 1
Nb Nb6 2 0.2500 0.5000 0.2631 1
O O7 8 0.1110 0.1736 0.8658 1
O O8 4 0.0604 0.5000 0.2521 1
O O9 4 0.1073 0.0000 0.2822 1
O O10 4 0.2500 0.3007 0.4312 1
O O11 2 0.2500 0.5000 0.9430 1
] | 3.373 | 0.0 | 0.5763 | 0.0 |
MP | Tb2Be2O5 | data_[Tb2Be2O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6155]
_cell_length_b [3.6155]
_cell_length_c [6.7994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tb2Be2O5]
_chemical_formula_sum '[Tb2 Be2 O5]'
_cell_volume [88.8796]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
Tb Tb1 1 0.0000 0.0000 0.5000 1
Be Be2 2 0.5000 0.5000 0.2677 1
O O3 4 0.0000 0.5000 0.2216 1
O O4 1 0.5000 0.5000 0.5000 1
] | 2.198 | 0.303 | 0.4762 | 0.2102 |
MP | Ba2NaCu3S5 | data_[Ba8Na4Cu12S20]
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
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6907]
_cell_length_b [5.5601]
_cell_length_c [10.4691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5263]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2NaCu3S5]
_chemical_formula_sum '[Ba8 Na4 Cu12 S20]'
_cell_volume [960.8217]
_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 0.0423 0.5000 0.7096 1
Ba Ba1 4 0.2364 0.0000 0.6982 1
Na Na2 4 0.1058 0.0000 0.2361 1
Cu Cu3 8 0.1690 0.2437 0.9904 1
Cu Cu4 4 0.0000 0.2374 0.0000 1
S S5 8 0.1240 0.3091 0.4696 1
S S6 4 0.0701 0.0000 0.8525 1
S S7 4 0.0975 0.5000 0.1203 1
S S8 4 0.2388 0.5000 0.8538 1
] | 0.45 | 0.031 | 0.1912 | 0.0374 |
MP | Li4Mn2TeWO12 | data_[Li4Mn2Te1W1O12]
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
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0822]
_cell_length_b [5.3242]
_cell_length_c [7.3600]
_cell_angle_alpha [93.6696]
_cell_angle_beta [90.0324]
_cell_angle_gamma [89.9923]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn2TeWO12]
_chemical_formula_sum '[Li4 Mn2 Te1 W1 O12]'
_cell_volume [198.7435]
_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 0.0059 0.5753 0.7152 1
Li Li1 1 0.4944 0.0683 0.2127 1
Li Li2 1 0.5012 0.0724 0.7160 1
Li Li3 1 0.9983 0.5698 0.2126 1
Mn Mn4 1 0.0007 0.0022 0.4983 1
Mn Mn5 1 0.4991 0.5035 0.9994 1
Te Te6 1 0.5014 0.5012 0.4993 1
W W7 1 0.9989 0.0030 0.9988 1
O O8 1 0.1149 0.9865 0.2543 1
O O9 1 0.1871 0.6805 0.9508 1
O O10 1 0.1987 0.2981 0.5747 1
O O11 1 0.3030 0.8000 0.5771 1
O O12 1 0.3155 0.1821 0.9504 1
O O13 1 0.3708 0.4786 0.2509 1
O O14 1 0.6280 0.4801 0.7514 1
O O15 1 0.6806 0.1765 0.4442 1
O O16 1 0.6919 0.8002 0.0635 1
O O17 1 0.8028 0.3027 0.0643 1
O O18 1 0.8231 0.6760 0.4441 1
O O19 1 0.8836 0.9854 0.7505 1
] | 1.14 | 0.059 | 0.3392 | 0.0618 |
MP | LiTiNiF6 | data_[Li3Ti3Ni3F18]
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
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.7618]
_cell_length_b [8.7618]
_cell_length_c [4.6258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [LiTiNiF6]
_chemical_formula_sum '[Li3 Ti3 Ni3 F18]'
_cell_volume [307.5389]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.6898 0.5000 1
Ti Ti1 3 0.0000 0.3506 0.0000 1
Ni Ni2 2 0.3333 0.6667 0.4908 1
Ni Ni3 1 0.0000 0.0000 0.0000 1
F F4 6 0.1043 0.2270 0.2289 1
F F5 6 0.1099 0.5667 0.2566 1
F F6 6 0.2046 0.4458 0.7401 1
] | 0.245 | 0.097 | 0.1253 | 0.0907 |
MP | Mg7SnN6 | data_[Mg28Sn4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.6134]
_cell_length_b [10.6531]
_cell_length_c [12.2105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Mg7SnN6]
_chemical_formula_sum '[Mg28 Sn4 N24]'
_cell_volume [730.1834]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 16 0.0180 0.2480 0.1101 1
Mg Mg1 8 0.2424 0.4704 0.0000 1
Mg Mg2 4 0.0000 0.5000 0.2500 1
Sn Sn3 4 0.0000 0.0000 0.2500 1
N N4 16 0.2400 0.1104 0.3389 1
N N5 8 0.2249 0.3384 0.5000 1
] | 1.008 | 0.145 | 0.3163 | 0.123 |
MP | Na8V2O7 | data_[Na32V8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8308]
_cell_length_b [11.2606]
_cell_length_c [10.2550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3221]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na8V2O7]
_chemical_formula_sum '[Na32 V8 O28]'
_cell_volume [973.5092]
_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 0.0825 0.0385 0.1424 1
Na Na1 4 0.1061 0.7408 0.5331 1
Na Na2 4 0.1225 0.0249 0.4273 1
Na Na3 4 0.2541 0.5521 0.2138 1
Na Na4 4 0.2865 0.2495 0.0708 1
Na Na5 4 0.3417 0.5026 0.5207 1
Na Na6 4 0.4298 0.0306 0.3539 1
Na Na7 4 0.4995 0.7299 0.6271 1
V V8 4 0.0917 0.2023 0.7752 1
V V9 4 0.3081 0.7144 0.8472 1
O O10 4 0.0995 0.1102 0.6199 1
O O11 4 0.1034 0.6976 0.2802 1
O O12 4 0.1097 0.1101 0.9371 1
O O13 4 0.2500 0.1741 0.3156 1
O O14 4 0.3182 0.6158 0.6976 1
O O15 4 0.3310 0.6151 0.0067 1
O O16 4 0.4560 0.6505 0.3951 1
] | 0.442 | 0.062 | 0.1889 | 0.0643 |
MP | Ca3Fe2(SeO3)6 | data_[Ca18Fe12Se36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.6458]
_cell_length_b [8.6458]
_cell_length_c [39.8285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca3Fe2(SeO3)6]
_chemical_formula_sum '[Ca18 Fe12 Se36 O108]'
_cell_volume [2578.3308]
_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
[
Ca Ca0 18 0.0000 0.4094 0.2500 1
Fe Fe1 6 0.0000 0.0000 0.2500 1
Fe Fe2 6 0.0000 0.0000 0.0000 1
Se Se3 36 0.0108 0.2966 0.8029 1
O O4 36 0.0599 0.2275 0.3913 1
O O5 36 0.0631 0.2101 0.0312 1
O O6 36 0.0958 0.8753 0.7195 1
] | 1.994 | 0.0 | 0.4545 | 0.0 |
MP | ZrH8(NF3)2 | data_[Zr8H64N16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [14.6672]
_cell_length_b [8.1121]
_cell_length_c [13.1685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [ZrH8(NF3)2]
_chemical_formula_sum '[Zr8 H64 N16 F48]'
_cell_volume [1566.8028]
_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
[
Zr Zr0 4 0.0880 0.5677 0.7312 1
Zr Zr1 4 0.1667 0.0727 0.7673 1
H H2 4 0.0193 0.0970 0.2090 1
H H3 4 0.0480 0.8015 0.4951 1
H H4 4 0.0483 0.8553 0.5418 1
H H5 4 0.0800 0.6700 0.0920 1
H H6 4 0.0971 0.7657 0.3302 1
H H7 4 0.1086 0.8375 0.1585 1
H H8 4 0.1100 0.3778 0.4668 1
H H9 4 0.1135 0.4485 0.3503 1
H H10 4 0.1163 0.2360 0.9937 1
H H11 4 0.1256 0.8430 0.3299 1
H H12 4 0.1552 0.8088 0.0429 1
H H13 4 0.1845 0.7541 0.8941 1
H H14 4 0.1857 0.5189 0.4374 1
H H15 4 0.1882 0.6843 0.1378 1
H H16 4 0.1986 0.1789 0.4516 1
H H17 4 0.2142 0.2406 0.0771 1
N N18 4 0.1333 0.7500 0.1081 1
N N19 4 0.1538 0.4158 0.4108 1
N N20 4 0.1857 0.2285 0.0064 1
N N21 4 0.2346 0.1958 0.9312 1
F F22 4 0.0022 0.5526 0.3176 1
F F23 4 0.0115 0.9807 0.1834 1
F F24 4 0.0176 0.2598 0.2356 1
F F25 4 0.0217 0.4735 0.6098 1
F F26 4 0.0714 0.0634 0.8730 1
F F27 4 0.1471 0.3258 0.7647 1
F F28 4 0.1476 0.6160 0.8770 1
F F29 4 0.1482 0.8274 0.7233 1
F F30 4 0.1687 0.1204 0.6163 1
F F31 4 0.1988 0.0609 0.2607 1
F F32 4 0.2064 0.5553 0.6475 1
F F33 4 0.2124 0.8695 0.9159 1
] | 2.257 | 0.219 | 0.4822 | 0.1667 |
MP | Ba3NdV3O12 | data_[Ba12Nd4V12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [22.2045]
_cell_length_b [5.7350]
_cell_length_c [9.6498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba3NdV3O12]
_chemical_formula_sum '[Ba12 Nd4 V12 O48]'
_cell_volume [1224.7534]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0039 0.0000 0.9849 1
Ba Ba1 2 0.1370 0.0000 0.3386 1
Ba Ba2 2 0.1612 0.5000 0.6750 1
Ba Ba3 2 0.1954 0.0000 0.9892 1
Ba Ba4 2 0.3010 0.5000 0.0073 1
Ba Ba5 2 0.3328 0.0000 0.3412 1
Nd Nd6 2 0.0125 0.5000 0.3682 1
Nd Nd7 2 0.3770 0.5000 0.6715 1
V V8 2 0.0537 0.0000 0.6355 1
V V9 2 0.1029 0.5000 0.0196 1
V V10 2 0.2351 0.5000 0.3373 1
V V11 2 0.2747 0.0000 0.6791 1
V V12 2 0.3973 0.0000 0.9829 1
V V13 2 0.4380 0.5000 0.3393 1
O O14 4 0.0665 0.2434 0.5300 1
O O15 4 0.0952 0.2484 0.1180 1
O O16 4 0.2399 0.2583 0.2295 1
O O17 4 0.2633 0.2481 0.7791 1
O O18 4 0.3990 0.2567 0.8826 1
O O19 4 0.4337 0.2461 0.4404 1
O O20 2 0.0081 0.0000 0.2750 1
O O21 2 0.0499 0.5000 0.8823 1
O O22 2 0.1084 0.0000 0.7727 1
O O23 2 0.1632 0.5000 0.3956 1
O O24 2 0.1754 0.5000 0.9547 1
O O25 2 0.2217 0.0000 0.5387 1
O O26 2 0.2954 0.5000 0.4718 1
O O27 2 0.3270 0.0000 0.0493 1
O O28 2 0.3470 0.0000 0.6215 1
O O29 2 0.3815 0.5000 0.2106 1
O O30 2 0.4523 0.0000 0.1266 1
O O31 2 0.4822 0.5000 0.6971 1
] | 3.248 | 0.069 | 0.5672 | 0.0698 |
MP | BaC2(NO)2 | data_[Ba18C36N36O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [R-3c]
_cell_length_a [7.1826]
_cell_length_b [7.1826]
_cell_length_c [40.7030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [BaC2(NO)2]
_chemical_formula_sum '[Ba18 C36 N36 O36]'
_cell_volume [1818.5213]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 12 0.0000 0.0000 0.1488 1
Ba Ba1 6 0.0000 0.0000 0.2500 1
C C2 36 0.0355 0.2003 0.4612 1
N N3 36 0.0366 0.2089 0.5395 1
O O4 36 0.0045 0.2712 0.7034 1
] | 4.572 | 0.0 | 0.6508 | 0.0 |
MP | Rb2Na(NO3)3 | data_[Rb4Na2N6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.4085]
_cell_length_b [9.1955]
_cell_length_c [9.8152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Rb2Na(NO3)3]
_chemical_formula_sum '[Rb4 Na2 N6 O18]'
_cell_volume [488.1443]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.5000 0.0811 0.3328 1
Rb Rb1 2 0.5000 0.3784 0.6601 1
Na Na2 2 0.0000 0.3001 0.1166 1
N N3 2 0.0000 0.0521 0.6278 1
N N4 2 0.0000 0.4127 0.4151 1
N N5 2 0.5000 0.2515 0.9831 1
O O6 4 0.2029 0.3902 0.3542 1
O O7 4 0.2036 0.1065 0.5911 1
O O8 4 0.2962 0.2283 0.9230 1
O O9 2 0.0000 0.0606 0.2047 1
O O10 2 0.0000 0.4573 0.5380 1
O O11 2 0.5000 0.2983 0.1053 1
] | 3.014 | 0.004 | 0.5493 | 0.0073 |
MP | K2Bi3F11 | data_[K2Bi3F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2554]
_cell_length_b [4.2938]
_cell_length_c [17.6578]
_cell_angle_alpha [91.9668]
_cell_angle_beta [95.7046]
_cell_angle_gamma [116.5907]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2Bi3F11]
_chemical_formula_sum '[K2 Bi3 F11]'
_cell_volume [285.9541]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.4456 0.7662 0.1978 1
K K1 1 0.7407 0.5995 0.3974 1
Bi Bi2 1 0.1419 0.2773 0.6003 1
Bi Bi3 1 0.5220 0.0890 0.7987 1
Bi Bi4 1 0.9377 0.9784 0.0048 1
F F5 1 0.0517 0.9148 0.7133 1
F F6 1 0.0645 0.0850 0.1322 1
F F7 1 0.0963 0.0712 0.8613 1
F F8 1 0.1248 0.2850 0.4787 1
F F9 1 0.3618 0.9176 0.3280 1
F F10 1 0.3874 0.5639 0.7510 1
F F11 1 0.4146 0.7596 0.0462 1
F F12 1 0.4864 0.7779 0.8995 1
F F13 1 0.5757 0.0913 0.6265 1
F F14 1 0.7265 0.3918 0.9900 1
F F15 1 0.8733 0.7169 0.5628 1
] | 3.829 | 0.106 | 0.607 | 0.0971 |
MP | CuHgSBr | data_[Cu8Hg8S8Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.1626]
_cell_length_b [19.0544]
_cell_length_c [4.0992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [CuHgSBr]
_chemical_formula_sum '[Cu8 Hg8 S8 Br8]'
_cell_volume [793.7826]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0644 0.9114 0.0000 1
Cu Cu1 4 0.0826 0.3849 0.0000 1
Hg Hg2 4 0.0145 0.7576 0.5000 1
Hg Hg3 4 0.2471 0.6103 0.5000 1
S S4 4 0.0097 0.6295 0.5000 1
S S5 4 0.0119 0.1146 0.5000 1
Br Br6 4 0.2397 0.4849 0.0000 1
Br Br7 4 0.2448 0.2736 0.0000 1
] | 0.449 | 0.029 | 0.1909 | 0.0354 |
MP | HoSbPd | data_[Ho4Sb4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7307]
_cell_length_b [6.7307]
_cell_length_c [6.7307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HoSbPd]
_chemical_formula_sum '[Ho4 Sb4 Pd4]'
_cell_volume [304.9161]
_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 4 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.2500 0.2500 0.7500 1
Pd Pd2 4 0.0000 0.0000 0.5000 1
] | 0.392 | 0.276 | 0.1742 | 0.1968 |
MP | TiFe2Ni3(PO4)6 | data_[Ti3Fe6Ni9P18O72]
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
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6544]
_cell_length_b [8.6544]
_cell_length_c [20.3268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TiFe2Ni3(PO4)6]
_chemical_formula_sum '[Ti3 Fe6 Ni9 P18 O72]'
_cell_volume [1318.4833]
_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
[
Ti Ti0 3 0.0000 0.0000 0.8530 1
Fe Fe1 3 0.0000 0.0000 0.0023 1
Fe Fe2 3 0.0000 0.0000 0.5011 1
Ni Ni3 3 0.0000 0.0000 0.1448 1
Ni Ni4 3 0.0000 0.0000 0.3577 1
Ni Ni5 3 0.0000 0.0000 0.6431 1
P P6 9 0.0011 0.6999 0.2498 1
P P7 9 0.0338 0.3667 0.4156 1
O O8 9 0.0037 0.8325 0.9264 1
O O9 9 0.0128 0.8007 0.3129 1
O O10 9 0.0133 0.1820 0.4332 1
O O11 9 0.0232 0.1993 0.8086 1
O O12 9 0.1414 0.6828 0.8564 1
O O13 9 0.1418 0.4499 0.3538 1
O O14 9 0.1619 0.6690 0.2374 1
O O15 9 0.1650 0.4883 0.7387 1
] | 0.015 | 0.092 | 0.0146 | 0.0871 |
MP | BaNa6O4 | data_[Ba2Na12O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [8.1510]
_cell_length_b [8.1510]
_cell_length_c [5.7066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [BaNa6O4]
_chemical_formula_sum '[Ba2 Na12 O8]'
_cell_volume [379.1409]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.5000 1
Na Na1 8 0.2131 0.2131 0.0000 1
Na Na2 4 0.0000 0.5000 0.4743 1
O O3 8 0.0000 0.2685 0.7315 1
] | 1.873 | 0.018 | 0.4408 | 0.0243 |
MP | H2 | data_[H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4286]
_cell_length_b [5.4286]
_cell_length_c [5.4286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [H2]
_chemical_formula_sum '[H4]'
_cell_volume [159.9750]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0000 0.0000 0.0000 1
] | 7.552 | 2.331 | 0.7777 | 0.7061 |
MP | Rb9Al(HO2)4 | data_[Rb36Al4H16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
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 [13.2218]
_cell_length_b [7.0950]
_cell_length_c [19.8001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb9Al(HO2)4]
_chemical_formula_sum '[Rb36 Al4 H16 O32]'
_cell_volume [1857.4198]
_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 0.0391 0.2491 0.0010 1
Rb Rb1 4 0.0395 0.1317 0.1658 1
Rb Rb2 4 0.1246 0.6342 0.1528 1
Rb Rb3 4 0.2333 0.6151 0.9983 1
Rb Rb4 4 0.2554 0.6716 0.8046 1
Rb Rb5 4 0.2801 0.0927 0.9099 1
Rb Rb6 4 0.3296 0.2037 0.7122 1
Rb Rb7 4 0.4355 0.7324 0.6526 1
Rb Rb8 4 0.4807 0.2194 0.0479 1
Al Al9 4 0.2437 0.0268 0.0849 1
H H10 4 0.1005 0.0598 0.3665 1
H H11 4 0.1391 0.1669 0.7720 1
H H12 4 0.3861 0.0361 0.4369 1
H H13 4 0.4591 0.6713 0.2994 1
O O14 4 0.0743 0.5453 0.8930 1
O O15 4 0.1261 0.5709 0.5532 1
O O16 4 0.1413 0.0353 0.7858 1
O O17 4 0.2431 0.2164 0.5807 1
O O18 4 0.2504 0.5434 0.6740 1
O O19 4 0.3488 0.5727 0.5368 1
O O20 4 0.3883 0.0580 0.3884 1
O O21 4 0.4257 0.5554 0.3122 1
] | 1.451 | 0.015 | 0.3868 | 0.021 |
MP | U3Ag6Mo5O27 | data_[U12Ag24Mo20O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.5372]
_cell_length_b [11.5014]
_cell_length_c [13.2635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [U3Ag6Mo5O27]
_chemical_formula_sum '[U12 Ag24 Mo20 O108]'
_cell_volume [2488.7410]
_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
[
U U0 8 0.1304 0.3772 0.7226 1
U U1 4 0.0000 0.3607 0.2500 1
Ag Ag2 8 0.0748 0.3703 0.9799 1
Ag Ag3 8 0.0757 0.1022 0.4540 1
Ag Ag4 8 0.2212 0.1139 0.9008 1
Mo Mo5 8 0.1424 0.1283 0.1679 1
Mo Mo6 8 0.2186 0.3561 0.3922 1
Mo Mo7 4 0.0000 0.1321 0.7500 1
O O8 8 0.0048 0.3557 0.1111 1
O O9 8 0.0414 0.2283 0.6603 1
O O10 8 0.0684 0.0368 0.0928 1
O O11 8 0.0813 0.0471 0.8181 1
O O12 8 0.0902 0.2047 0.2592 1
O O13 8 0.1189 0.4502 0.5982 1
O O14 8 0.1370 0.4332 0.3016 1
O O15 8 0.1405 0.3088 0.8517 1
O O16 8 0.1669 0.2608 0.4640 1
O O17 8 0.1758 0.2353 0.0861 1
O O18 8 0.2166 0.2252 0.6820 1
O O19 8 0.2285 0.0354 0.5263 1
O O20 8 0.2320 0.0530 0.2374 1
O O21 4 0.0000 0.4454 0.7500 1
] | 1.416 | 0.017 | 0.3819 | 0.0232 |
MP | LuPaO4 | data_[Lu1Pa1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Pa 1.5000 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7803]
_cell_length_b [3.7803]
_cell_length_c [5.3157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LuPaO4]
_chemical_formula_sum '[Lu1 Pa1 O4]'
_cell_volume [75.9630]
_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
[
Lu Lu0 1 0.0000 0.0000 0.0000 1
Pa Pa1 1 0.5000 0.5000 0.5000 1
O O2 4 0.0000 0.5000 0.2543 1
] | 2.491 | 0.0 | 0.5047 | 0.0 |
MP | YNiBi | data_[Y4Ni4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4975]
_cell_length_b [6.4975]
_cell_length_c [6.4975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [YNiBi]
_chemical_formula_sum '[Y4 Ni4 Bi4]'
_cell_volume [274.3128]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.5000 1
Ni Ni1 4 0.2500 0.2500 0.7500 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
] | 0.202 | 0.0 | 0.109 | 0.0 |
MP | Li3Fe7O12 | data_[Li6Fe14O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0765]
_cell_length_b [9.0768]
_cell_length_c [9.8522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3Fe7O12]
_chemical_formula_sum '[Li6 Fe14 O24]'
_cell_volume [445.2178]
_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 0.2452 0.9198 0.2392 1
Li Li1 2 0.0000 0.0819 0.0000 1
Fe Fe2 4 0.2414 0.2455 0.2374 1
Fe Fe3 2 0.0000 0.2477 0.5000 1
Fe Fe4 2 0.0000 0.4268 0.0000 1
Fe Fe5 2 0.0000 0.5836 0.5000 1
Fe Fe6 2 0.0000 0.7439 0.0000 1
Fe Fe7 2 0.0000 0.9191 0.5000 1
O O8 4 0.1156 0.7568 0.3850 1
O O9 4 0.1156 0.2667 0.8777 1
O O10 4 0.1211 0.3992 0.3888 1
O O11 4 0.1292 0.8973 0.8784 1
O O12 4 0.1371 0.5896 0.8832 1
O O13 4 0.1451 0.0916 0.3904 1
] | 1.091 | 0.107 | 0.3309 | 0.0978 |
MP | Li3(Nb2Cl5)8 | data_[Li9Nb48Cl120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [18.1429]
_cell_length_b [18.2001]
_cell_length_c [18.2009]
_cell_angle_alpha [109.5280]
_cell_angle_beta [109.4016]
_cell_angle_gamma [109.4187]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3(Nb2Cl5)8]
_chemical_formula_sum '[Li9 Nb48 Cl120]'
_cell_volume [4630.2110]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0568 0.2497 0.3062 1
Li Li1 1 0.1928 0.2495 0.4419 1
Li Li2 1 0.2502 0.0858 0.8361 1
Li Li3 1 0.3074 0.5578 0.7505 1
Li Li4 1 0.4143 0.7501 0.1645 1
Li Li5 1 0.4432 0.6935 0.7502 1
Li Li6 1 0.7497 0.3072 0.5569 1
Li Li7 1 0.7501 0.4432 0.6932 1
Li Li8 1 0.9141 0.1639 0.7505 1
Nb Nb9 1 0.0162 0.1027 0.4742 1
Nb Nb10 1 0.0164 0.9085 0.0415 1
Nb Nb11 1 0.0242 0.6330 0.0436 1
Nb Nb12 1 0.0243 0.3957 0.4816 1
Nb Nb13 1 0.0422 0.5189 0.4091 1
Nb Nb14 1 0.0427 0.5258 0.1337 1
Nb Nb15 1 0.0866 0.1028 0.1282 1
Nb Nb16 1 0.0898 0.9798 0.4572 1
Nb Nb17 1 0.1048 0.0157 0.9745 1
Nb Nb18 1 0.1056 0.0874 0.6289 1
Nb Nb19 1 0.1292 0.5879 0.6026 1
Nb Nb20 1 0.1304 0.5425 0.0259 1
Nb Nb21 1 0.3666 0.9740 0.4579 1
Nb Nb22 1 0.3705 0.3971 0.4118 1
Nb Nb23 1 0.3954 0.0256 0.9837 1
Nb Nb24 1 0.3955 0.3699 0.9127 1
Nb Nb25 1 0.4123 0.5409 0.0188 1
Nb Nb26 1 0.4135 0.8721 0.8961 1
Nb Nb27 1 0.4568 0.8672 0.4762 1
Nb Nb28 1 0.4579 0.5909 0.4811 1
Nb Nb29 1 0.4750 0.9581 0.3703 1
Nb Nb30 1 0.4759 0.5182 0.6043 1
Nb Nb31 1 0.4843 0.9591 0.0893 1
Nb Nb32 1 0.4847 0.5253 0.8972 1
Nb Nb33 1 0.5192 0.0428 0.9105 1
Nb Nb34 1 0.5193 0.4756 0.1091 1
Nb Nb35 1 0.5239 0.0418 0.6329 1
Nb Nb36 1 0.5267 0.4838 0.3923 1
Nb Nb37 1 0.5407 0.1284 0.5255 1
Nb Nb38 1 0.5432 0.4138 0.5163 1
Nb Nb39 1 0.5908 0.1335 0.1080 1
Nb Nb40 1 0.5912 0.4576 0.9836 1
Nb Nb41 1 0.6093 0.6324 0.0914 1
Nb Nb42 1 0.6099 0.9777 0.0192 1
Nb Nb43 1 0.6290 0.0223 0.5415 1
Nb Nb44 1 0.6343 0.6101 0.5896 1
Nb Nb45 1 0.8657 0.4104 0.3902 1
Nb Nb46 1 0.8679 0.4588 0.9778 1
Nb Nb47 1 0.8906 0.9804 0.0225 1
Nb Nb48 1 0.8920 0.9085 0.3664 1
Nb Nb49 1 0.9095 0.8912 0.8671 1
Nb Nb50 1 0.9108 0.0153 0.5408 1
Nb Nb51 1 0.9565 0.4837 0.5861 1
Nb Nb52 1 0.9589 0.4763 0.8726 1
Nb Nb53 1 0.9733 0.6076 0.5161 1
Nb Nb54 1 0.9752 0.3704 0.9598 1
Nb Nb55 1 0.9813 0.8904 0.5236 1
Nb Nb56 1 0.9816 0.0873 0.9577 1
Cl Cl57 1 0.0148 0.3738 0.1041 1
Cl Cl58 1 0.0151 0.6421 0.4115 1
Cl Cl59 1 0.0205 0.8944 0.8165 1
Cl Cl60 1 0.0212 0.1268 0.7059 1
Cl Cl61 1 0.0512 0.8008 0.1025 1
Cl Cl62 1 0.0568 0.2499 0.4433 1
Cl Cl63 1 0.0780 0.6836 0.2046 1
Cl Cl64 1 0.0817 0.3960 0.3724 1
Cl Cl65 1 0.0884 0.2291 0.1041 1
Cl Cl66 1 0.0891 0.8574 0.4854 1
Cl Cl67 1 0.1025 0.5513 0.3016 1
Cl Cl68 1 0.1032 0.5880 0.7279 1
Cl Cl69 1 0.1033 0.5149 0.8738 1
Cl Cl70 1 0.1050 0.1259 0.9222 1
Cl Cl71 1 0.1059 0.9786 0.6848 1
Cl Cl72 1 0.1255 0.0203 0.2037 1
Cl Cl73 1 0.1258 0.7289 0.6405 1
Cl Cl74 1 0.1261 0.3967 0.9851 1
Cl Cl75 1 0.1268 0.1032 0.4193 1
Cl Cl76 1 0.1408 0.2295 0.6251 1
Cl Cl77 1 0.1414 0.9112 0.0148 1
Cl Cl78 1 0.1830 0.7042 0.0778 1
Cl Cl79 1 0.1855 0.4769 0.6037 1
Cl Cl80 1 0.1933 0.2501 0.3070 1
Cl Cl81 1 0.1981 0.9485 0.3975 1
Cl Cl82 1 0.2040 0.5781 0.1835 1
Cl Cl83 1 0.2050 0.6263 0.5203 1
Cl Cl84 1 0.2294 0.1408 0.1261 1
Cl Cl85 1 0.2305 0.0885 0.6034 1
Cl Cl86 1 0.2488 0.1977 0.8010 1
Cl Cl87 1 0.2511 0.0525 0.9490 1
Cl Cl88 1 0.2701 0.3963 0.9114 1
Cl Cl89 1 0.2706 0.8738 0.8589 1
Cl Cl90 1 0.2951 0.4798 0.3737 1
Cl Cl91 1 0.2954 0.8161 0.4219 1
Cl Cl92 1 0.3022 0.6034 0.0511 1
Cl Cl93 1 0.3068 0.6933 0.7501 1
Cl Cl94 1 0.3149 0.3964 0.5233 1
Cl Cl95 1 0.3166 0.9219 0.2964 1
Cl Cl96 1 0.3591 0.9849 0.0886 1
Cl Cl97 1 0.3595 0.3751 0.7710 1
Cl Cl98 1 0.3727 0.0147 0.6039 1
Cl Cl99 1 0.3736 0.5807 0.8969 1
Cl Cl100 1 0.3740 0.3592 0.2707 1
Cl Cl101 1 0.3741 0.7963 0.9790 1
Cl Cl102 1 0.3943 0.0791 0.8728 1
Cl Cl103 1 0.3949 0.3171 0.0214 1
Cl Cl104 1 0.3963 0.1264 0.4852 1
Cl Cl105 1 0.3965 0.2716 0.4118 1
Cl Cl106 1 0.3977 0.6992 0.4490 1
Cl Cl107 1 0.4113 0.8957 0.7700 1
Cl Cl108 1 0.4115 0.5150 0.1422 1
Cl Cl109 1 0.4186 0.6273 0.6038 1
Cl Cl110 1 0.4210 0.7938 0.3153 1
Cl Cl111 1 0.4433 0.5568 0.7500 1
Cl Cl112 1 0.4477 0.8966 0.1986 1
Cl Cl113 1 0.4794 0.1834 0.1051 1
Cl Cl114 1 0.4797 0.2963 0.8743 1
Cl Cl115 1 0.4850 0.5887 0.3577 1
Cl Cl116 1 0.4851 0.8961 0.6273 1
Cl Cl117 1 0.5152 0.4119 0.6402 1
Cl Cl118 1 0.5156 0.1046 0.3752 1
Cl Cl119 1 0.5212 0.7062 0.1274 1
Cl Cl120 1 0.5235 0.8161 0.8967 1
Cl Cl121 1 0.5513 0.1022 0.8014 1
Cl Cl122 1 0.5515 0.4487 0.2497 1
Cl Cl123 1 0.5780 0.2037 0.6834 1
Cl Cl124 1 0.5790 0.3742 0.3945 1
Cl Cl125 1 0.5890 0.4855 0.8589 1
Cl Cl126 1 0.5890 0.1038 0.2301 1
Cl Cl127 1 0.6032 0.7309 0.5886 1
Cl Cl128 1 0.6035 0.8727 0.5149 1
Cl Cl129 1 0.6056 0.6836 0.9800 1
Cl Cl130 1 0.6058 0.9222 0.1259 1
Cl Cl131 1 0.6135 0.3067 0.5568 1
Cl Cl132 1 0.6256 0.6409 0.7292 1
Cl Cl133 1 0.6264 0.2043 0.0206 1
Cl Cl134 1 0.6265 0.9851 0.3968 1
Cl Cl135 1 0.6267 0.4219 0.1056 1
Cl Cl136 1 0.6420 0.6272 0.2312 1
Cl Cl137 1 0.6425 0.0148 0.9111 1
Cl Cl138 1 0.6833 0.0776 0.7041 1
Cl Cl139 1 0.6851 0.6061 0.4787 1
Cl Cl140 1 0.6988 0.3015 0.2501 1
Cl Cl141 1 0.6992 0.3977 0.9490 1
Cl Cl142 1 0.7071 0.1838 0.5806 1
Cl Cl143 1 0.7087 0.5233 0.6268 1
Cl Cl144 1 0.7313 0.6039 0.0890 1
Cl Cl145 1 0.7318 0.1280 0.1426 1
Cl Cl146 1 0.7497 0.9489 0.0510 1
Cl Cl147 1 0.7500 0.8009 0.1987 1
Cl Cl148 1 0.7682 0.8572 0.8721 1
Cl Cl149 1 0.7697 0.9109 0.3961 1
Cl Cl150 1 0.7906 0.3730 0.4766 1
Cl Cl151 1 0.7927 0.4195 0.8161 1
Cl Cl152 1 0.8010 0.7497 0.6983 1
Cl Cl153 1 0.8017 0.0510 0.6033 1
Cl Cl154 1 0.8147 0.5212 0.3938 1
Cl Cl155 1 0.8163 0.2962 0.9220 1
Cl Cl156 1 0.8579 0.7689 0.3728 1
Cl Cl157 1 0.8581 0.0886 0.9851 1
Cl Cl158 1 0.8723 0.6036 0.0145 1
Cl Cl159 1 0.8733 0.9787 0.7956 1
Cl Cl160 1 0.8742 0.8946 0.5782 1
Cl Cl161 1 0.8745 0.2711 0.3593 1
Cl Cl162 1 0.8866 0.4433 0.6934 1
Cl Cl163 1 0.8939 0.8736 0.0779 1
Cl Cl164 1 0.8948 0.0203 0.3167 1
Cl Cl165 1 0.8960 0.4851 0.1278 1
Cl Cl166 1 0.8967 0.4115 0.2695 1
Cl Cl167 1 0.9106 0.7688 0.8959 1
Cl Cl168 1 0.9117 0.1408 0.5148 1
Cl Cl169 1 0.9208 0.6056 0.6257 1
Cl Cl170 1 0.9210 0.3153 0.7940 1
Cl Cl171 1 0.9476 0.1986 0.8967 1
Cl Cl172 1 0.9486 0.7507 0.5511 1
Cl Cl173 1 0.9765 0.1031 0.1840 1
Cl Cl174 1 0.9795 0.8736 0.2956 1
Cl Cl175 1 0.9843 0.6256 0.8958 1
Cl Cl176 1 0.9848 0.3600 0.5879 1
] | 0.031 | 0.012 | 0.0259 | 0.0176 |
MP | V8Sn16H85(C8O9)4 | data_[V8Sn16H85C32O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Sn 1.9600 1.4500 0.8300
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 [P1]
_cell_length_a [12.8674]
_cell_length_b [13.4051]
_cell_length_c [13.6438]
_cell_angle_alpha [89.9838]
_cell_angle_beta [89.8620]
_cell_angle_gamma [89.8769]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V8Sn16H85(C8O9)4]
_chemical_formula_sum '[V8 Sn16 H85 C32 O36]'
_cell_volume [2353.3778]
_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
[
V V0 1 0.0232 0.2483 0.1309 1
V V1 1 0.0235 0.7518 0.1304 1
V V2 1 0.4765 0.7487 0.6301 1
V V3 1 0.4767 0.2515 0.6303 1
V V4 1 0.5232 0.7484 0.3692 1
V V5 1 0.5243 0.2535 0.3695 1
V V6 1 0.9762 0.7516 0.8698 1
V V7 1 0.9762 0.2485 0.8698 1
Sn Sn8 1 0.1185 0.0004 0.1960 1
Sn Sn9 1 0.1296 0.5002 0.7857 1
Sn Sn10 1 0.2081 0.7464 0.7306 1
Sn Sn11 1 0.2084 0.2540 0.7300 1
Sn Sn12 1 0.2914 0.7523 0.2295 1
Sn Sn13 1 0.2918 0.2449 0.2300 1
Sn Sn14 1 0.3663 0.9965 0.2844 1
Sn Sn15 1 0.3780 0.5001 0.6983 1
Sn Sn16 1 0.6176 0.5000 0.3034 1
Sn Sn17 1 0.6299 0.0001 0.7144 1
Sn Sn18 1 0.7081 0.7537 0.7694 1
Sn Sn19 1 0.7082 0.2463 0.7694 1
Sn Sn20 1 0.7915 0.7464 0.2698 1
Sn Sn21 1 0.7919 0.2537 0.2699 1
Sn Sn22 1 0.8690 0.4998 0.2202 1
Sn Sn23 1 0.8778 0.9999 0.8015 1
H H24 1 0.0348 0.5674 0.3190 1
H H25 1 0.0351 0.4325 0.3191 1
H H26 1 0.0381 0.8005 0.6261 1
H H27 1 0.0382 0.1997 0.6263 1
H H28 1 0.0514 0.5000 0.6008 1
H H29 1 0.1088 0.0557 0.9982 1
H H30 1 0.1098 0.0008 0.4136 1
H H31 1 0.1098 0.5674 0.9735 1
H H32 1 0.1099 0.4327 0.9735 1
H H33 1 0.1129 0.2875 0.5574 1
H H34 1 0.1133 0.7125 0.5577 1
H H35 1 0.1528 0.8406 0.5611 1
H H36 1 0.1530 0.1594 0.5610 1
H H37 1 0.1905 0.8508 0.9022 1
H H38 1 0.1912 0.1507 0.9012 1
H H39 1 0.1933 0.6122 0.3376 1
H H40 1 0.1937 0.3867 0.3362 1
H H41 1 0.1957 0.2711 0.4027 1
H H42 1 0.1958 0.7289 0.4023 1
H H43 1 0.2289 0.4999 0.9588 1
H H44 1 0.2354 0.9905 0.0229 1
H H45 1 0.2644 0.5001 0.5319 1
H H46 1 0.2738 0.9878 0.4693 1
H H47 1 0.3035 0.7718 0.9030 1
H H48 1 0.3043 0.2286 0.9026 1
H H49 1 0.3061 0.8875 0.8372 1
H H50 1 0.3067 0.1127 0.8370 1
H H51 1 0.3086 0.6498 0.4013 1
H H52 1 0.3089 0.3492 0.4005 1
H H53 1 0.3458 0.3407 0.0619 1
H H54 1 0.3470 0.6588 0.0605 1
H H55 1 0.3756 0.5001 0.8985 1
H H56 1 0.3843 0.5664 0.5109 1
H H57 1 0.3844 0.4337 0.5110 1
H H58 1 0.3894 0.7861 0.0583 1
H H59 1 0.3899 0.2136 0.0579 1
H H60 1 0.3961 0.0608 0.4812 1
H H61 1 0.4581 0.9893 0.0961 1
H H62 1 0.4614 0.3046 0.1272 1
H H63 1 0.4621 0.6948 0.1264 1
H H64 1 0.4653 0.0673 0.8190 1
H H65 1 0.4655 0.9328 0.8189 1
H H66 1 0.4872 0.5665 0.8544 1
H H67 1 0.4873 0.4336 0.8544 1
H H68 1 0.5379 0.3006 0.8741 1
H H69 1 0.5380 0.6996 0.8741 1
H H70 1 0.5452 0.0582 0.1819 1
H H71 1 0.5510 1.0000 0.8993 1
H H72 1 0.6100 0.9328 0.5266 1
H H73 1 0.6103 0.0675 0.5266 1
H H74 1 0.6105 0.5000 0.0861 1
H H75 1 0.6129 0.7875 0.9425 1
H H76 1 0.6130 0.2125 0.9425 1
H H77 1 0.6527 0.3405 0.9389 1
H H78 1 0.6528 0.6595 0.9389 1
H H79 1 0.6907 0.3508 0.5979 1
H H80 1 0.6908 0.6494 0.5979 1
H H81 1 0.6911 0.8870 0.1634 1
H H82 1 0.6938 0.1128 0.1634 1
H H83 1 0.6956 0.2289 0.0975 1
H H84 1 0.6957 0.7711 0.0976 1
H H85 1 0.7291 0.9998 0.5409 1
H H86 1 0.7355 0.4998 0.4889 1
H H87 1 0.7641 1.0000 0.9685 1
H H88 1 0.7789 0.5001 0.0211 1
H H89 1 0.8037 0.7281 0.5967 1
H H90 1 0.8038 0.2718 0.5967 1
H H91 1 0.8062 0.3875 0.6626 1
H H92 1 0.8064 0.6124 0.6626 1
H H93 1 0.8079 0.8504 0.0996 1
H H94 1 0.8090 0.1504 0.0990 1
H H95 1 0.8461 0.8407 0.4385 1
H H96 1 0.8462 0.1593 0.4385 1
H H97 1 0.8758 0.0001 0.6015 1
H H98 1 0.8837 0.0664 0.9889 1
H H99 1 0.8842 0.9337 0.9890 1
H H100 1 0.8894 0.7136 0.4417 1
H H101 1 0.8894 0.2863 0.4418 1
H H102 1 0.9501 0.5000 0.4007 1
H H103 1 0.9616 0.8047 0.3726 1
H H104 1 0.9618 0.1951 0.3728 1
H H105 1 0.9654 0.5673 0.6812 1
H H106 1 0.9656 0.4328 0.6813 1
H H107 1 0.9873 0.0665 0.6453 1
H H108 1 0.9875 0.9336 0.6453 1
C C109 1 0.0127 0.5001 0.6727 1
C C110 1 0.0695 0.9988 0.3431 1
C C111 1 0.1166 0.7800 0.6029 1
C C112 1 0.1166 0.2201 0.6027 1
C C113 1 0.1454 0.5000 0.9429 1
C C114 1 0.1576 0.0117 0.0469 1
C C115 1 0.2416 0.6756 0.3592 1
C C116 1 0.2417 0.3233 0.3588 1
C C117 1 0.2575 0.8246 0.8597 1
C C118 1 0.2584 0.1761 0.8590 1
C C119 1 0.3472 0.0121 0.4371 1
C C120 1 0.3487 0.5001 0.5433 1
C C121 1 0.3842 0.2810 0.1032 1
C C122 1 0.3846 0.7181 0.1027 1
C C123 1 0.4393 0.5001 0.8451 1
C C124 1 0.4769 0.0117 0.1710 1
C C125 1 0.5126 0.0000 0.8274 1
C C126 1 0.5691 0.5002 0.1561 1
C C127 1 0.6164 0.2800 0.8973 1
C C128 1 0.6164 0.7200 0.8973 1
C C129 1 0.6456 0.0000 0.5571 1
C C130 1 0.6599 0.5000 0.4520 1
C C131 1 0.7405 0.8243 0.1413 1
C C132 1 0.7417 0.1763 0.1410 1
C C133 1 0.7576 0.3246 0.6402 1
C C134 1 0.7577 0.6754 0.6402 1
C C135 1 0.8471 0.4999 0.0685 1
C C136 1 0.8484 1.0000 0.9567 1
C C137 1 0.8841 0.7812 0.3966 1
C C138 1 0.8843 0.2187 0.3967 1
C C139 1 0.9395 0.0001 0.6546 1
C C140 1 0.9884 0.5000 0.3287 1
O O141 1 0.0002 0.7435 0.0005 1
O O142 1 0.0006 0.2559 0.0006 1
O O143 1 0.0082 0.1282 0.1698 1
O O144 1 0.0098 0.8724 0.1686 1
O O145 1 0.0682 0.3209 0.8073 1
O O146 1 0.0684 0.6790 0.8073 1
O O147 1 0.1469 0.2867 0.1562 1
O O148 1 0.1473 0.7122 0.1557 1
O O149 1 0.2469 0.5989 0.7348 1
O O150 1 0.2470 0.4014 0.7346 1
O O151 1 0.2499 0.0983 0.2365 1
O O152 1 0.2502 0.9002 0.2346 1
O O153 1 0.3519 0.7867 0.6562 1
O O154 1 0.3523 0.2133 0.6557 1
O O155 1 0.4308 0.8227 0.3069 1
O O156 1 0.4330 0.1812 0.3074 1
O O157 1 0.4915 0.3703 0.6689 1
O O158 1 0.4915 0.6298 0.6689 1
O O159 1 0.4995 0.7570 0.4989 1
O O160 1 0.4998 0.2420 0.4994 1
O O161 1 0.5096 0.6276 0.3311 1
O O162 1 0.5103 0.3746 0.3318 1
O O163 1 0.5684 0.8210 0.6923 1
O O164 1 0.5687 0.1789 0.6926 1
O O165 1 0.6472 0.7865 0.3452 1
O O166 1 0.6480 0.2136 0.3444 1
O O167 1 0.7469 0.0987 0.7651 1
O O168 1 0.7469 0.9012 0.7651 1
O O169 1 0.7508 0.4015 0.2652 1
O O170 1 0.7509 0.5987 0.2652 1
O O171 1 0.8518 0.2862 0.8439 1
O O172 1 0.8520 0.7138 0.8439 1
O O173 1 0.9309 0.3217 0.1931 1
O O174 1 0.9311 0.6792 0.1928 1
O O175 1 0.9914 0.8704 0.8307 1
O O176 1 0.9919 0.1293 0.8314 1
] | 1.538 | 0.283 | 0.3988 | 0.2004 |
MP | B3H4NO5 | data_[B24H32N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0841]
_cell_length_b [8.8652]
_cell_length_c [9.3216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8331]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [B3H4NO5]
_chemical_formula_sum '[B24 H32 N8 O40]'
_cell_volume [815.6198]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 8 0.0713 0.0380 0.9308 1
B B1 8 0.1797 0.2497 0.8206 1
B B2 8 0.1966 0.0063 0.2270 1
H H3 8 0.0010 0.3175 0.0069 1
H H4 8 0.0700 0.4398 0.3790 1
H H5 8 0.1066 0.2525 0.3901 1
H H6 8 0.1651 0.3706 0.5293 1
N N7 8 0.0818 0.3469 0.4474 1
O O8 8 0.0800 0.0067 0.0930 1
O O9 8 0.0906 0.1981 0.9058 1
O O10 8 0.1483 0.0600 0.3564 1
O O11 8 0.1939 0.4032 0.8097 1
O O12 8 0.2456 0.1499 0.7482 1
] | 5.524 | 0.0 | 0.6982 | 0.0 |
MP | MgFe2O3 | data_[Mg2Fe4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.0552]
_cell_length_b [3.0552]
_cell_length_c [13.2384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [MgFe2O3]
_chemical_formula_sum '[Mg2 Fe4 O6]'
_cell_volume [123.5722]
_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
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.0000 0.0000 0.3336 1
O O2 4 0.0000 0.0000 0.1629 1
O O3 2 0.0000 0.0000 0.5000 1
] | 2.77 | 0.037 | 0.5294 | 0.0429 |
MP | LiAcTe2 | data_[Li4Ac4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ac 1.1000 1.9500 1.2600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9221]
_cell_length_b [7.9221]
_cell_length_c [7.9221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiAcTe2]
_chemical_formula_sum '[Li4 Ac4 Te8]'
_cell_volume [497.1906]
_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 0.0000 1
Ac Ac1 4 0.0000 0.0000 0.5000 1
Te Te2 8 0.2500 0.2500 0.2500 1
] | 0.557 | 0.0 | 0.22 | 0.0 |
MP | Gd(PO3)3 | data_[Gd4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [8.5440]
_cell_length_b [11.1663]
_cell_length_c [7.2863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Gd(PO3)3]
_chemical_formula_sum '[Gd4 P12 O36]'
_cell_volume [695.1460]
_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 0.1259 0.0000 0.5000 1
P P1 8 0.0115 0.3232 0.9563 1
P P2 4 0.2496 0.5000 0.5000 1
O O3 8 0.0192 0.1920 0.5334 1
O O4 8 0.1380 0.3902 0.4533 1
O O5 8 0.1521 0.0198 0.1707 1
O O6 8 0.1583 0.3728 0.0379 1
O O7 4 0.0000 0.3728 0.7500 1
] | 1.312 | 0.014 | 0.3665 | 0.0199 |
MP | Sc3Sb2 | data_[Sc3Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [12.8406]
_cell_length_b [12.8406]
_cell_length_c [41.9617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sc3Sb2]
_chemical_formula_sum '[Sc3 Sb2]'
_cell_volume [6918.6780]
_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
[
Sc Sc0 2 0.5000 0.5000 0.3425 1
Sc Sc1 1 0.5000 0.5000 0.0000 1
Sb Sb2 2 0.5000 0.5000 0.2829 1
] | 0.125 | 3.387 | 0.0763 | 0.8326 |
MP | LiMnPO4 | data_[Li18Mn18P18O72]
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 [R3]
_cell_length_a [14.0904]
_cell_length_b [14.0904]
_cell_length_c [9.4351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li18 Mn18 P18 O72]'
_cell_volume [1622.2612]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0109 0.8067 0.4169 1
Li Li1 9 0.1409 0.4514 0.5805 1
Mn Mn2 9 0.0189 0.8065 0.7507 1
Mn Mn3 9 0.1412 0.4579 0.9131 1
P P4 9 0.0146 0.8029 0.0840 1
P P5 9 0.1362 0.4586 0.2488 1
O O6 9 0.0103 0.6905 0.0845 1
O O7 9 0.0213 0.3536 0.2514 1
O O8 9 0.0665 0.8665 0.2235 1
O O9 9 0.0810 0.8716 0.9528 1
O O10 9 0.1068 0.2139 0.5763 1
O O11 9 0.2009 0.4600 0.1147 1
O O12 9 0.2011 0.4640 0.3854 1
O O13 9 0.2194 0.7723 0.7415 1
] | 3.763 | 0.012 | 0.6028 | 0.0176 |
MP | Mg3MnH7 | data_[Mg6Mn2H14]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.6749]
_cell_length_b [4.6749]
_cell_length_c [10.2712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Mg3MnH7]
_chemical_formula_sum '[Mg6 Mn2 H14]'
_cell_volume [194.3989]
_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
[
Mg Mg0 4 0.3333 0.6667 0.4338 1
Mg Mg1 2 0.0000 0.0000 0.2500 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
H H3 12 0.1631 0.3261 0.5931 1
H H4 2 0.3333 0.6667 0.2500 1
] | 1.663 | 0.0 | 0.4152 | 0.0 |
MP | InBi37Br48 | data_[In2Bi74Br96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [22.9189]
_cell_length_b [22.9189]
_cell_length_c [13.3879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [InBi37Br48]
_chemical_formula_sum '[In2 Bi74 Br96]'
_cell_volume [6090.1681]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.3333 0.6667 0.4884 1
Bi Bi1 6 0.0169 0.2595 0.2152 1
Bi Bi2 6 0.0383 0.3974 0.2990 1
Bi Bi3 6 0.0388 0.4464 0.6649 1
Bi Bi4 6 0.0433 0.1278 0.5559 1
Bi Bi5 6 0.0961 0.4420 0.0816 1
Bi Bi6 6 0.0981 0.3119 0.0141 1
Bi Bi7 6 0.1140 0.8306 0.1983 1
Bi Bi8 6 0.1178 0.3293 0.3961 1
Bi Bi9 6 0.1516 0.7346 0.3171 1
Bi Bi10 6 0.1930 0.5003 0.2683 1
Bi Bi11 6 0.1936 0.7156 0.6950 1
Bi Bi12 6 0.1988 0.7621 0.0856 1
Bi Bi13 2 0.3333 0.6667 0.9384 1
Br Br14 6 0.0226 0.5114 0.5048 1
Br Br15 6 0.0260 0.6722 0.0524 1
Br Br16 6 0.0270 0.3561 0.8359 1
Br Br17 6 0.0394 0.8403 0.9422 1
Br Br18 6 0.0406 0.1175 0.1843 1
Br Br19 6 0.0440 0.8401 0.4354 1
Br Br20 6 0.0789 0.2347 0.6769 1
Br Br21 6 0.0843 0.5726 0.2382 1
Br Br22 6 0.0968 0.7108 0.5607 1
Br Br23 6 0.1072 0.5854 0.7784 1
Br Br24 6 0.1359 0.7667 0.8216 1
Br Br25 6 0.1648 0.4554 0.5769 1
Br Br26 6 0.2104 0.6453 0.4888 1
Br Br27 6 0.2219 0.6327 0.0598 1
Br Br28 6 0.2308 0.5231 0.8633 1
Br Br29 2 0.0000 0.0000 0.4288 1
Br Br30 2 0.3333 0.6667 0.2879 1
Br Br31 2 0.3333 0.6667 0.6892 1
] | 1.39 | 0.053 | 0.3781 | 0.0569 |
MP | SrPrVO4 | data_[Sr2Pr2V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.9125]
_cell_length_b [3.9125]
_cell_length_c [12.6846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [SrPrVO4]
_chemical_formula_sum '[Sr2 Pr2 V2 O8]'
_cell_volume [194.1664]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.6456 1
Pr Pr1 2 0.0000 0.0000 0.3579 1
V V2 2 0.0000 0.0000 0.0030 1
O O3 4 0.0000 0.5000 0.4923 1
O O4 2 0.0000 0.0000 0.1746 1
O O5 2 0.0000 0.0000 0.8343 1
] | 0.034 | 0.01 | 0.0279 | 0.0152 |
MP | LiFeF4 | data_[Li8Fe8F32]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3294]
_cell_length_b [18.3282]
_cell_length_c [7.3696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li8 Fe8 F32]'
_cell_volume [719.4268]
_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 0.1131 0.5539 0.8495 1
Li Li1 4 0.3663 0.1791 0.7529 1
Fe Fe2 4 0.1564 0.6297 0.4943 1
Fe Fe3 4 0.3498 0.1284 0.3849 1
F F4 4 0.0807 0.1260 0.8131 1
F F5 4 0.1087 0.1529 0.1819 1
F F6 4 0.1453 0.0480 0.4384 1
F F7 4 0.2469 0.2103 0.5122 1
F F8 4 0.2560 0.5383 0.5732 1
F F9 4 0.3510 0.7033 0.6025 1
F F10 4 0.3873 0.6280 0.2847 1
F F11 4 0.4212 0.6068 0.9170 1
] | 3.58 | 0.105 | 0.5907 | 0.0964 |
MP | RbCr2FeO8 | data_[Rb4Cr8Fe4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.9712]
_cell_length_b [5.5443]
_cell_length_c [8.9779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbCr2FeO8]
_chemical_formula_sum '[Rb4 Cr8 Fe4 O32]'
_cell_volume [745.2136]
_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 0.1205 0.7500 0.4494 1
Cr Cr1 4 0.0633 0.2500 0.1816 1
Cr Cr2 4 0.1639 0.2500 0.7443 1
Fe Fe3 4 0.1564 0.7500 0.9931 1
O O4 8 0.1246 0.0023 0.1439 1
O O5 8 0.1924 0.0036 0.8429 1
O O6 4 0.0299 0.7500 0.9189 1
O O7 4 0.0403 0.2500 0.3588 1
O O8 4 0.0580 0.2500 0.7124 1
O O9 4 0.2175 0.2500 0.5779 1
] | 2.0 | 0.0 | 0.4551 | 0.0 |
MP | Cs2NaTbCl6 | data_[Cs8Na4Tb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9356]
_cell_length_b [10.9356]
_cell_length_c [10.9356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaTbCl6]
_chemical_formula_sum '[Cs8 Na4 Tb4 Cl24]'
_cell_volume [1307.7572]
_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
Na Na1 4 0.0000 0.0000 0.5000 1
Tb Tb2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2429 1
] | 5.205 | 0.0 | 0.6832 | 0.0 |
MP | Li3B(PO4)2 | data_[Li6B2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2498]
_cell_length_b [7.5003]
_cell_length_c [7.8316]
_cell_angle_alpha [101.1617]
_cell_angle_beta [105.7261]
_cell_angle_gamma [90.0730]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3B(PO4)2]
_chemical_formula_sum '[Li6 B2 P4 O16]'
_cell_volume [290.7391]
_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 0.1411 0.5262 0.3889 1
Li Li1 2 0.2214 0.8686 0.6915 1
Li Li2 2 0.3282 0.5163 0.8543 1
B B3 2 0.2580 0.9620 0.2315 1
P P4 2 0.1176 0.2507 0.0556 1
P P5 2 0.3728 0.2148 0.5475 1
O O6 2 0.0546 0.8152 0.1464 1
O O7 2 0.0570 0.6932 0.8162 1
O O8 2 0.1814 0.0645 0.3932 1
O O9 2 0.2040 0.3693 0.6008 1
O O10 2 0.2839 0.0832 0.1092 1
O O11 2 0.3068 0.4034 0.0566 1
O O12 2 0.3985 0.7251 0.5161 1
O O13 2 0.4731 0.1116 0.7116 1
] | 6.127 | 0.013 | 0.7244 | 0.0188 |
MP | Y6Pb8OF32 | data_[Y18Pb24O3F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.0445]
_cell_length_b [11.0445]
_cell_length_c [20.3420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Y6Pb8OF32]
_chemical_formula_sum '[Y18 Pb24 O3 F96]'
_cell_volume [2148.9065]
_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
[
Y Y0 18 0.0593 0.8051 0.4143 1
Pb Pb1 18 0.0344 0.8225 0.9219 1
Pb Pb2 6 0.0000 0.0000 0.2626 1
O O3 3 0.0000 0.0000 0.0000 1
F F4 18 0.0371 0.8783 0.6103 1
F F5 18 0.0378 0.7808 0.0426 1
F F6 18 0.0381 0.8054 0.7819 1
F F7 18 0.0458 0.4703 0.1674 1
F F8 18 0.0592 0.8076 0.2977 1
F F9 6 0.0000 0.0000 0.1405 1
] | 4.083 | 0.012 | 0.6228 | 0.0176 |
MP | Sr3TeO6 | data_[Sr24Te8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.8729]
_cell_length_b [11.9094]
_cell_length_c [11.9169]
_cell_angle_alpha [119.8877]
_cell_angle_beta [90.2544]
_cell_angle_gamma [119.6110]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr3TeO6]
_chemical_formula_sum '[Sr24 Te8 O48]'
_cell_volume [1197.8447]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0812 0.2435 0.3721 1
Sr Sr1 2 0.1154 0.7279 0.3693 1
Sr Sr2 2 0.1299 0.2857 0.9229 1
Sr Sr3 2 0.1377 0.7250 0.8660 1
Sr Sr4 2 0.2151 0.9968 0.2677 1
Sr Sr5 2 0.2741 0.4669 0.7342 1
Sr Sr6 2 0.2748 0.0546 0.7778 1
Sr Sr7 2 0.2772 0.4976 0.2796 1
Sr Sr8 2 0.3533 0.7414 0.1186 1
Sr Sr9 2 0.3628 0.2065 0.1281 1
Sr Sr10 2 0.3769 0.7682 0.6489 1
Sr Sr11 2 0.3827 0.2239 0.6091 1
Te Te12 1 0.0000 0.0000 0.0000 1
Te Te13 1 0.0000 0.0000 0.5000 1
Te Te14 1 0.0000 0.5000 0.0000 1
Te Te15 1 0.0000 0.5000 0.5000 1
Te Te16 1 0.5000 0.0000 0.0000 1
Te Te17 1 0.5000 0.0000 0.5000 1
Te Te18 1 0.5000 0.5000 0.0000 1
Te Te19 1 0.5000 0.5000 0.5000 1
O O20 2 0.0077 0.1508 0.6801 1
O O21 2 0.0860 0.4616 0.3605 1
O O22 2 0.0903 0.0224 0.8686 1
O O23 2 0.1035 0.9309 0.0418 1
O O24 2 0.1078 0.4797 0.6080 1
O O25 2 0.1099 0.5053 0.1292 1
O O26 2 0.1143 0.9626 0.5760 1
O O27 2 0.1154 0.7258 0.1056 1
O O28 2 0.1285 0.5004 0.8933 1
O O29 2 0.1385 0.7300 0.6057 1
O O30 2 0.1481 0.2172 0.1463 1
O O31 2 0.1655 0.1724 0.5054 1
O O32 2 0.3278 0.4835 0.4891 1
O O33 2 0.3351 0.3369 0.8316 1
O O34 2 0.3403 0.9603 0.3968 1
O O35 2 0.3581 0.9842 0.8991 1
O O36 2 0.3786 0.5235 0.1085 1
O O37 2 0.3925 0.7659 0.8744 1
O O38 2 0.3943 0.7802 0.4400 1
O O39 2 0.3981 0.9878 0.1276 1
O O40 2 0.4065 0.2688 0.3787 1
O O41 2 0.4414 0.0593 0.6612 1
O O42 2 0.4801 0.3311 0.0081 1
O O43 2 0.4980 0.4970 0.6651 1
] | 2.923 | 0.002 | 0.5421 | 0.0042 |
MP | LiVSiO4 | data_[Li8V8Si8O32]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [10.3225]
_cell_length_b [5.1648]
_cell_length_c [13.6291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiVSiO4]
_chemical_formula_sum '[Li8 V8 Si8 O32]'
_cell_volume [726.6256]
_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 0.0341 0.9145 0.5019 1
Li Li1 4 0.2179 0.5597 0.7499 1
V V2 4 0.0403 0.0696 0.7516 1
V V3 4 0.2144 0.5570 0.9995 1
Si Si4 4 0.0332 0.4273 0.3763 1
Si Si5 4 0.2132 0.0564 0.1281 1
O O6 4 0.0038 0.1143 0.3724 1
O O7 4 0.0345 0.4368 0.7794 1
O O8 4 0.0355 0.4525 0.9755 1
O O9 4 0.0562 0.0028 0.1336 1
O O10 4 0.1890 0.4893 0.3798 1
O O11 4 0.2150 0.9417 0.7268 1
O O12 4 0.2306 0.9067 0.5301 1
O O13 4 0.2470 0.3670 0.1208 1
] | 2.597 | 0.072 | 0.5144 | 0.0722 |
MP | TeS3N2 | data_[Te4S12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7686]
_cell_length_b [8.8795]
_cell_length_c [8.9766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TeS3N2]
_chemical_formula_sum '[Te4 S12 N8]'
_cell_volume [619.2096]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.2380 0.2500 0.2835 1
S S1 8 0.0039 0.0449 0.2005 1
S S2 4 0.0081 0.7500 0.2313 1
N N3 8 0.0663 0.1037 0.6898 1
] | 0.474 | 0.433 | 0.1979 | 0.2688 |
MP | Rb4CO4 | data_[Rb4C1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [6.6098]
_cell_length_b [6.6098]
_cell_length_c [4.9842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [Rb4CO4]
_chemical_formula_sum '[Rb4 C1 O4]'
_cell_volume [217.7583]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2104 0.6958 0.1684 1
C C1 1 0.5000 0.5000 0.5000 1
O O2 4 0.3533 0.6013 0.6665 1
] | 0.946 | 0.255 | 0.3049 | 0.186 |
MP | Rb2CrO4 | data_[Rb8Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1434]
_cell_length_b [6.2052]
_cell_length_c [10.9773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2CrO4]
_chemical_formula_sum '[Rb8 Cr4 O16]'
_cell_volume [554.6949]
_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 0.0120 0.2500 0.6983 1
Rb Rb1 4 0.1702 0.7500 0.9147 1
Cr Cr2 4 0.2313 0.7500 0.5786 1
O O3 8 0.1971 0.0300 0.1482 1
O O4 4 0.0272 0.7500 0.5826 1
O O5 4 0.2036 0.2500 0.9340 1
] | 3.144 | 0.0 | 0.5594 | 0.0 |
MP | LiCoPO4 | data_[Li12Co12P12O48]
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 [P2_1/c]
_cell_length_a [8.4953]
_cell_length_b [7.5219]
_cell_length_c [16.8823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li12 Co12 P12 O48]'
_cell_volume [935.2161]
_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
[
Li Li0 4 0.0129 0.1645 0.4162 1
Li Li1 4 0.3148 0.1744 0.2400 1
Li Li2 4 0.3366 0.6643 0.4054 1
Co Co3 4 0.0029 0.5921 0.7481 1
Co Co4 4 0.3170 0.0481 0.0740 1
Co Co5 4 0.3456 0.0406 0.5857 1
P P6 4 0.0389 0.7383 0.9303 1
P P7 4 0.3245 0.7256 0.7286 1
P P8 4 0.3614 0.2386 0.9124 1
O O9 4 0.0690 0.2290 0.6768 1
O O10 4 0.1036 0.2339 0.0383 1
O O11 4 0.1397 0.5586 0.9655 1
O O12 4 0.1482 0.2340 0.8601 1
O O13 4 0.1808 0.6109 0.4611 1
O O14 4 0.2176 0.7353 0.7826 1
O O15 4 0.2615 0.6185 0.1603 1
O O16 4 0.2725 0.5482 0.6750 1
O O17 4 0.4200 0.2374 0.5157 1
O O18 4 0.4224 0.1073 0.3736 1
O O19 4 0.4321 0.0614 0.8958 1
O O20 4 0.4703 0.2308 0.6972 1
] | 2.332 | 0.079 | 0.4896 | 0.0775 |
MP | KLi2FeO3 | data_[K4Li8Fe4O12]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5504]
_cell_length_b [6.1378]
_cell_length_c [8.7928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KLi2FeO3]
_chemical_formula_sum '[K4 Li8 Fe4 O12]'
_cell_volume [353.5198]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1777 0.7500 0.5109 1
Li Li1 8 0.0051 0.5053 0.2309 1
Fe Fe2 4 0.1838 0.7500 0.9962 1
O O3 4 0.0000 0.0000 0.0000 1
O O4 4 0.1550 0.2500 0.6722 1
O O5 4 0.1629 0.2500 0.3173 1
] | 0.738 | 0.345 | 0.2627 | 0.2302 |
MP | K6CdO4 | data_[K12Cd2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.8317]
_cell_length_b [8.8317]
_cell_length_c [6.7390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6CdO4]
_chemical_formula_sum '[K12 Cd2 O8]'
_cell_volume [455.2141]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0762 0.5381 0.6392 1
K K1 6 0.1433 0.2867 0.9756 1
Cd Cd2 2 0.3333 0.6667 0.2476 1
O O3 6 0.1919 0.3838 0.3618 1
O O4 2 0.3333 0.6667 0.9153 1
] | 1.582 | 0.0 | 0.4047 | 0.0 |
MP | AsSe3(NF3)2 | data_[As4Se12N8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4958]
_cell_length_b [10.6313]
_cell_length_c [10.7353]
_cell_angle_alpha [82.4348]
_cell_angle_beta [69.8472]
_cell_angle_gamma [82.3982]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AsSe3(NF3)2]
_chemical_formula_sum '[As4 Se12 N8 F24]'
_cell_volume [898.3898]
_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
[
As As0 2 0.2060 0.6759 0.6263 1
As As1 2 0.2081 0.8543 0.1368 1
Se Se2 2 0.2702 0.2299 0.0406 1
Se Se3 2 0.2726 0.5212 0.9841 1
Se Se4 2 0.2898 0.0786 0.4713 1
Se Se5 2 0.2930 0.2947 0.6335 1
Se Se6 2 0.3361 0.0033 0.6856 1
Se Se7 2 0.3555 0.4335 0.1800 1
N N8 2 0.2356 0.3727 0.9474 1
N N9 2 0.2718 0.2425 0.4928 1
N N10 2 0.3207 0.1573 0.7362 1
N N11 2 0.3282 0.2737 0.1693 1
F F12 2 0.0310 0.7741 0.6067 1
F F13 2 0.0712 0.9960 0.1456 1
F F14 2 0.0751 0.5568 0.7243 1
F F15 2 0.0844 0.7774 0.0719 1
F F16 2 0.0895 0.7981 0.2996 1
F F17 2 0.1820 0.7467 0.7736 1
F F18 2 0.2391 0.6028 0.4804 1
F F19 2 0.3326 0.9073 0.9724 1
F F20 2 0.3376 0.9275 0.1996 1
F F21 2 0.3402 0.7983 0.5312 1
F F22 2 0.3508 0.7096 0.1239 1
F F23 2 0.3871 0.5813 0.6469 1
] | 1.23 | 0.156 | 0.3538 | 0.1299 |
MP | Pu2Te4Cl2O11 | data_[Pu4Te8Cl4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1638]
_cell_length_b [9.7907]
_cell_length_c [10.6421]
_cell_angle_alpha [110.4653]
_cell_angle_beta [108.3679]
_cell_angle_gamma [97.4137]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pu2Te4Cl2O11]
_chemical_formula_sum '[Pu4 Te8 Cl4 O22]'
_cell_volume [728.4451]
_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
[
Pu Pu0 2 0.1244 0.8763 0.8809 1
Pu Pu1 2 0.3811 0.6136 0.6196 1
Te Te2 2 0.0020 0.2343 0.5056 1
Te Te3 2 0.2005 0.5321 0.2374 1
Te Te4 2 0.2563 0.0089 0.2916 1
Te Te5 2 0.4672 0.2520 0.9469 1
Cl Cl6 2 0.0962 0.3695 0.8730 1
Cl Cl7 2 0.3603 0.1012 0.6082 1
O O8 2 0.0561 0.3393 0.1795 1
O O9 2 0.0727 0.1071 0.3358 1
O O10 2 0.1081 0.9914 0.1029 1
O O11 2 0.1676 0.6432 0.4140 1
O O12 2 0.1700 0.7569 0.6653 1
O O13 2 0.1797 0.4091 0.5623 1
O O14 2 0.3078 0.0747 0.9169 1
O O15 2 0.3311 0.8250 0.0483 1
O O16 2 0.4017 0.5089 0.3819 1
O O17 2 0.4337 0.1781 0.3333 1
O O18 2 0.4657 0.6510 0.8478 1
] | 0.232 | 0.019 | 0.1205 | 0.0254 |
MP | Gd2MnSbO7 | data_[Gd8Mn4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [7.1969]
_cell_length_b [7.5201]
_cell_length_c [10.4395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Gd2MnSbO7]
_chemical_formula_sum '[Gd8 Mn4 Sb4 O28]'
_cell_volume [565.0032]
_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 0.0000 0.0000 0.0000 1
Gd Gd1 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 0.5000 1
O O4 16 0.2061 0.0345 0.6247 1
O O5 4 0.0000 0.2500 0.1227 1
O O6 4 0.0000 0.2500 0.4225 1
O O7 4 0.0000 0.2500 0.8300 1
] | 1.6 | 0.0 | 0.4071 | 0.0 |
MP | BaCO3 | data_[Ba6C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.4247]
_cell_length_b [5.4247]
_cell_length_c [20.8616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [BaCO3]
_chemical_formula_sum '[Ba6 C6 O18]'
_cell_volume [531.6514]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.0000 1
C C1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.2406 0.7500 1
] | 4.159 | 0.05 | 0.6273 | 0.0544 |
MP | TaCrO4 | data_[Ta4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.5006]
_cell_length_b [11.9507]
_cell_length_c [5.0304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [TaCrO4]
_chemical_formula_sum '[Ta4 Cr4 O16]'
_cell_volume [270.5617]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0757 0.2500 1
Cr Cr1 4 0.0000 0.3220 0.2500 1
O O2 8 0.2332 0.1902 0.4190 1
O O3 8 0.2413 0.0559 0.9182 1
] | 2.031 | 0.073 | 0.4586 | 0.0729 |
MP | PrSbO4 | data_[Pr4Sb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7909]
_cell_length_b [5.5975]
_cell_length_c [7.7835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrSbO4]
_chemical_formula_sum '[Pr4 Sb4 O16]'
_cell_volume [333.7408]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.1508 0.2259 0.3993 1
Sb Sb1 4 0.3365 0.7326 0.1986 1
O O2 4 0.1207 0.5243 0.1736 1
O O3 4 0.1729 0.5022 0.6303 1
O O4 4 0.3310 0.6408 0.9449 1
O O5 4 0.4389 0.0891 0.7963 1
] | 2.21 | 0.0 | 0.4774 | 0.0 |
MP | BaSb2F12 | data_[Ba1Sb2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3495]
_cell_length_b [5.7095]
_cell_length_c [9.4759]
_cell_angle_alpha [91.6210]
_cell_angle_beta [104.4342]
_cell_angle_gamma [117.5571]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaSb2F12]
_chemical_formula_sum '[Ba1 Sb2 F12]'
_cell_volume [244.9910]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0387 0.9756 0.8965 1
Sb Sb1 1 0.1234 0.5016 0.5751 1
Sb Sb2 1 0.4686 0.6874 0.1561 1
F F3 1 0.1256 0.5201 0.9763 1
F F4 1 0.2669 0.3712 0.2311 1
F F5 1 0.2732 0.8783 0.1954 1
F F6 1 0.3066 0.2860 0.5719 1
F F7 1 0.3658 0.7614 0.4799 1
F F8 1 0.4364 0.7081 0.7625 1
F F9 1 0.6144 0.5048 0.0497 1
F F10 1 0.6492 0.9780 0.0474 1
F F11 1 0.8083 0.8432 0.3204 1
F F12 1 0.8146 0.3279 0.3966 1
F F13 1 0.9014 0.2504 0.6901 1
F F14 1 0.9550 0.7159 0.6291 1
] | 4.394 | 0.0 | 0.6409 | 0.0 |
MP | KLiSO4 | data_[K4Li4S4O16]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.1985]
_cell_length_b [9.0705]
_cell_length_c [8.8027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [KLiSO4]
_chemical_formula_sum '[K4 Li4 S4 O16]'
_cell_volume [415.0636]
_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 0.4627 0.4986 0.0061 1
Li Li1 4 0.4649 0.1697 0.1919 1
S S2 4 0.4657 0.1652 0.8022 1
O O3 4 0.0896 0.4737 0.2492 1
O O4 4 0.1003 0.2048 0.2361 1
O O5 4 0.1889 0.8332 0.2564 1
O O6 4 0.4849 0.1726 0.9711 1
] | 5.318 | 0.0 | 0.6886 | 0.0 |
MP | H3PbS2N3 | data_[H12Pb4S8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2398]
_cell_length_b [16.7227]
_cell_length_c [5.8975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4854]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3PbS2N3]
_chemical_formula_sum '[H12 Pb4 S8 N12]'
_cell_volume [615.1745]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0221 0.6587 0.0292 1
H H1 4 0.1748 0.2188 0.5560 1
H H2 4 0.2174 0.1527 0.3546 1
Pb Pb3 4 0.2231 0.0581 0.8125 1
S S4 4 0.3459 0.5444 0.7863 1
S S5 4 0.3796 0.6744 0.4758 1
N N6 4 0.1390 0.1615 0.5040 1
N N7 4 0.2338 0.6191 0.6280 1
N N8 4 0.3782 0.1612 0.0247 1
] | 1.904 | 0.286 | 0.4443 | 0.2019 |
MP | Be(PO3)2 | data_[Be4P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
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 [4.9627]
_cell_length_b [13.0809]
_cell_length_c [7.3119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Be(PO3)2]
_chemical_formula_sum '[Be4 P8 O24]'
_cell_volume [437.8069]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.3528 0.5673 0.7336 1
P P1 4 0.0255 0.1304 0.1712 1
P P2 4 0.0466 0.1508 0.5847 1
O O3 4 0.0808 0.6550 0.1526 1
O O4 4 0.1785 0.2360 0.1483 1
O O5 4 0.2101 0.6360 0.8595 1
O O6 4 0.2473 0.6125 0.5086 1
O O7 4 0.2628 0.0522 0.2315 1
O O8 4 0.2939 0.0766 0.6632 1
] | 6.037 | 0.0 | 0.7206 | 0.0 |
MP | KHCN2 | data_[K8H8C8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1956]
_cell_length_b [9.1356]
_cell_length_c [9.1715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KHCN2]
_chemical_formula_sum '[K8 H8 C8 N16]'
_cell_volume [602.8973]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0154 0.2490 0.8552 1
K K1 4 0.2407 0.3961 0.4889 1
H H2 4 0.0716 0.5554 0.2569 1
H H3 4 0.1740 0.9684 0.8224 1
C C4 4 0.0226 0.2494 0.1914 1
C C5 4 0.2251 0.0563 0.5190 1
N N6 4 0.1105 0.6578 0.2931 1
N N7 4 0.1106 0.0548 0.6146 1
N N8 4 0.1357 0.3442 0.1702 1
N N9 4 0.1421 0.9340 0.9266 1
] | 4.038 | 0.011 | 0.6201 | 0.0164 |
MP | TaTl(CuS2)2 | data_[Ta4Tl4Cu8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [7.5163]
_cell_length_b [18.8274]
_cell_length_c [5.5775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [TaTl(CuS2)2]
_chemical_formula_sum '[Ta4 Tl4 Cu8 S16]'
_cell_volume [789.2885]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.2500 0.1092 0.4951 1
Tl Tl1 4 0.2500 0.3185 0.8298 1
Cu Cu2 4 0.0000 0.0000 0.5115 1
Cu Cu3 4 0.2500 0.1049 0.9958 1
S S4 8 0.0017 0.1041 0.7390 1
S S5 4 0.2500 0.0068 0.2588 1
S S6 4 0.2500 0.2053 0.2439 1
] | 1.797 | 0.001 | 0.4318 | 0.0024 |
MP | LiCuS2 | data_[Li2Cu2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.9655]
_cell_length_b [6.6546]
_cell_length_c [3.3750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [LiCuS2]
_chemical_formula_sum '[Li2 Cu2 S4]'
_cell_volume [133.9817]
_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 0.5000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
S S2 4 0.1841 0.8541 0.5000 1
] | 0.63 | 0.066 | 0.238 | 0.0675 |
MP | Ce2Y2O7 | data_[Ce4Y4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.7979]
_cell_length_b [3.7597]
_cell_length_c [10.9062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Ce2Y2O7]
_chemical_formula_sum '[Ce4 Y4 O14]'
_cell_volume [319.7490]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.5000 0.0000 1
Ce Ce1 2 0.2500 0.0000 0.7455 1
Y Y2 2 0.0000 0.5000 0.5000 1
Y Y3 2 0.2500 0.0000 0.2308 1
O O4 4 0.0113 0.0000 0.8776 1
O O5 4 0.0438 0.0000 0.3745 1
O O6 2 0.2500 0.5000 0.1265 1
O O7 2 0.2500 0.5000 0.6081 1
O O8 2 0.2500 0.5000 0.8653 1
] | 1.648 | 0.068 | 0.4133 | 0.069 |
MP | LiCoPO4 | data_[Li8Co8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7068]
_cell_length_b [10.7006]
_cell_length_c [9.9107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li8 Co8 P8 O32]'
_cell_volume [604.9399]
_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 0.1265 0.1440 0.8835 1
Li Li1 4 0.3878 0.6607 0.6407 1
Co Co2 4 0.1167 0.5985 0.2347 1
Co Co3 4 0.3489 0.1278 0.4927 1
P P4 4 0.1275 0.6414 0.9093 1
P P5 4 0.3764 0.1061 0.1624 1
O O6 4 0.0869 0.7122 0.0432 1
O O7 4 0.0992 0.0633 0.6223 1
O O8 4 0.1499 0.0243 0.1512 1
O O9 4 0.1663 0.7271 0.7884 1
O O10 4 0.3464 0.5565 0.9249 1
O O11 4 0.3671 0.1915 0.2910 1
O O12 4 0.3882 0.1873 0.0315 1
O O13 4 0.4065 0.5178 0.3291 1
] | 2.835 | 0.07 | 0.5349 | 0.0706 |
MP | Li2MnP2O7 | data_[Li8Mn4P8O28]
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 [P2_1/c]
_cell_length_a [5.1302]
_cell_length_b [13.3155]
_cell_length_c [9.5036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2MnP2O7]
_chemical_formula_sum '[Li8 Mn4 P8 O28]'
_cell_volume [558.8267]
_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 0.0235 0.1602 0.7209 1
Li Li1 4 0.4194 0.1790 0.1359 1
Mn Mn2 4 0.1226 0.1358 0.3507 1
P P3 4 0.2781 0.6855 0.5696 1
P P4 4 0.4018 0.0208 0.7120 1
O O5 4 0.0026 0.1935 0.1021 1
O O6 4 0.2053 0.5208 0.2770 1
O O7 4 0.2301 0.7475 0.6924 1
O O8 4 0.2375 0.1093 0.5955 1
O O9 4 0.2966 0.5702 0.6293 1
O O10 4 0.4242 0.2097 0.9271 1
O O11 4 0.4797 0.0610 0.3512 1
] | 3.617 | 0.043 | 0.5932 | 0.0483 |
MP | Sr(H2O3)2 | data_[Sr4H16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.9274]
_cell_length_b [9.1011]
_cell_length_c [6.1166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Sr(H2O3)2]
_chemical_formula_sum '[Sr4 H16 O24]'
_cell_volume [440.7003]
_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 0.4933 0.3090 0.7404 1
H H1 4 0.1593 0.1569 0.7424 1
H H2 4 0.2336 0.4257 0.9443 1
H H3 4 0.3081 0.3130 0.2654 1
H H4 4 0.3430 0.0503 0.0810 1
O O5 4 0.1539 0.0792 0.6163 1
O O6 4 0.1785 0.2683 0.9273 1
O O7 4 0.2543 0.3501 0.4119 1
O O8 4 0.3273 0.2202 0.0734 1
O O9 4 0.3278 0.4932 0.4691 1
O O10 4 0.3362 0.0629 0.5821 1
] | 3.061 | 0.379 | 0.553 | 0.2456 |
MP | Pr3AgGeS7 | data_[Pr6Ag2Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3740]
_cell_length_b [10.3740]
_cell_length_c [5.8862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Pr3AgGeS7]
_chemical_formula_sum '[Pr6 Ag2 Ge2 S14]'
_cell_volume [548.5951]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 6 0.1299 0.3598 0.2541 1
Ag Ag1 2 0.0000 0.0000 0.3143 1
Ge Ge2 2 0.3333 0.6667 0.6716 1
S S3 6 0.0982 0.2696 0.7744 1
S S4 6 0.1067 0.5840 0.5175 1
S S5 2 0.3333 0.6667 0.0470 1
] | 1.829 | 0.0 | 0.4356 | 0.0 |
MP | Tb6NiBr10 | data_[Tb6Ni1Br10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ni 1.9100 1.3500 0.7400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3586]
_cell_length_b [9.1761]
_cell_length_c [9.1789]
_cell_angle_alpha [108.6787]
_cell_angle_beta [97.0476]
_cell_angle_gamma [106.1330]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tb6NiBr10]
_chemical_formula_sum '[Tb6 Ni1 Br10]'
_cell_volume [548.5527]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0241 0.7014 0.9043 1
Tb Tb1 2 0.1217 0.0426 0.7543 1
Tb Tb2 2 0.3603 0.1380 0.1793 1
Ni Ni3 1 0.0000 0.0000 0.0000 1
Br Br4 2 0.0868 0.3706 0.8228 1
Br Br5 2 0.2085 0.7352 0.6440 1
Br Br6 2 0.2603 0.0866 0.4634 1
Br Br7 2 0.3649 0.4646 0.2759 1
Br Br8 2 0.4498 0.8198 0.0866 1
] | 0.428 | 0.0 | 0.1849 | 0.0 |
MP | Li7FeO5F | data_[Li14Fe2O10F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5268]
_cell_length_b [5.5278]
_cell_length_c [10.8768]
_cell_angle_alpha [87.3506]
_cell_angle_beta [87.5362]
_cell_angle_gamma [61.5043]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7FeO5F]
_chemical_formula_sum '[Li14 Fe2 O10 F2]'
_cell_volume [291.6448]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0222 0.6405 0.2367 1
Li Li1 1 0.2736 0.0386 0.2418 1
Li Li2 1 0.3081 0.7387 0.7284 1
Li Li3 1 0.3285 0.3488 0.5706 1
Li Li4 1 0.3496 0.3290 0.0885 1
Li Li5 1 0.3742 0.6002 0.3667 1
Li Li6 1 0.6097 0.3899 0.8705 1
Li Li7 1 0.6170 0.0035 0.3723 1
Li Li8 1 0.6515 0.6892 0.0707 1
Li Li9 1 0.6548 0.9969 0.7355 1
Li Li10 1 0.6894 0.6506 0.5870 1
Li Li11 1 0.7187 0.2873 0.2257 1
Li Li12 1 0.9659 0.6368 0.8698 1
Li Li13 1 0.9944 0.2981 0.7387 1
Fe Fe14 1 0.0051 0.0090 0.4974 1
Fe Fe15 1 0.0128 0.9996 0.9977 1
O O16 1 0.0022 0.9550 0.3293 1
O O17 1 0.0143 0.2894 0.5669 1
O O18 1 0.0194 0.6742 0.0454 1
O O19 1 0.2939 0.0042 0.0694 1
O O20 1 0.3271 0.7031 0.5404 1
O O21 1 0.3689 0.3171 0.2749 1
O O22 1 0.6769 0.0245 0.5478 1
O O23 1 0.6770 0.6463 0.7735 1
O O24 1 0.7073 0.3222 0.0437 1
O O25 1 0.9576 0.0013 0.8294 1
F F26 1 0.3158 0.3691 0.7773 1
F F27 1 0.6499 0.6775 0.2770 1
] | 0.23 | 0.052 | 0.1198 | 0.056 |
MP | KRb2GaF6 | data_[K10Rb20Ga10F60]
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
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [14.0158]
_cell_length_b [14.0158]
_cell_length_c [9.0135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [KRb2GaF6]
_chemical_formula_sum '[K10 Rb20 Ga10 F60]'
_cell_volume [1770.6333]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 16 0.1060 0.7879 0.2728 1
K K1 8 0.0888 0.2675 0.0000 1
Rb Rb2 4 0.0000 0.5000 0.2500 1
K K3 2 0.0000 0.0000 0.5000 1
Ga Ga4 8 0.0954 0.3036 0.5000 1
Ga Ga5 2 0.0000 0.0000 0.0000 1
F F6 16 0.0962 0.3004 0.2836 1
F F7 8 0.0364 0.6541 0.5000 1
F F8 8 0.0515 0.1731 0.5000 1
F F9 8 0.0642 0.8772 0.0000 1
F F10 8 0.0674 0.6381 0.0000 1
F F11 8 0.2266 0.2575 0.5000 1
F F12 4 0.0000 0.0000 0.2134 1
] | 5.776 | 0.0 | 0.7094 | 0.0 |
MP | H12RuSN4(ClO)2 | data_[H48Ru4S4N16Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.1795]
_cell_length_b [7.4226]
_cell_length_c [9.4037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H12RuSN4(ClO)2]
_chemical_formula_sum '[H48 Ru4 S4 N16 Cl8 O8]'
_cell_volume [989.7205]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0232 0.0578 0.6635 1
H H1 8 0.0492 0.5007 0.2063 1
H H2 8 0.0582 0.0995 0.3642 1
H H3 8 0.1352 0.0346 0.9367 1
H H4 8 0.1994 0.0384 0.7907 1
H H5 8 0.2291 0.5991 0.9238 1
Ru Ru6 4 0.0853 0.7500 0.7801 1
S S7 4 0.1665 0.7500 0.5923 1
N N8 8 0.0114 0.0494 0.2905 1
N N9 8 0.1732 0.5452 0.8681 1
Cl Cl10 4 0.0039 0.7500 0.0076 1
Cl Cl11 4 0.1509 0.2500 0.5659 1
O O12 4 0.1302 0.7500 0.4458 1
O O13 4 0.2301 0.2500 0.1016 1
] | 1.878 | 0.056 | 0.4413 | 0.0594 |
MP | LiCr2(PO4)2 | data_[Li2Cr4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5344]
_cell_length_b [6.4089]
_cell_length_c [9.3389]
_cell_angle_alpha [73.5640]
_cell_angle_beta [82.8284]
_cell_angle_gamma [78.2762]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCr2(PO4)2]
_chemical_formula_sum '[Li2 Cr4 P4 O16]'
_cell_volume [310.2801]
_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 0.1828 0.8825 0.3828 1
Cr Cr1 2 0.1321 0.5514 0.7116 1
Cr Cr2 2 0.3148 0.6637 0.0835 1
P P3 2 0.1947 0.2097 0.0503 1
P P4 2 0.3152 0.3386 0.4236 1
O O5 2 0.0592 0.7059 0.8741 1
O O6 2 0.1205 0.1897 0.4215 1
O O7 2 0.1720 0.2637 0.8793 1
O O8 2 0.1904 0.5628 0.3120 1
O O9 2 0.2723 0.9631 0.1229 1
O O10 2 0.3114 0.3661 0.5811 1
O O11 2 0.3907 0.3352 0.0788 1
O O12 2 0.4166 0.7391 0.6306 1
] | 0.95 | 0.077 | 0.3056 | 0.076 |
MP | TlSb3(AsS4)2 | data_[Tl8Sb24As16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [39.3936]
_cell_length_b [8.9358]
_cell_length_c [8.3289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TlSb3(AsS4)2]
_chemical_formula_sum '[Tl8 Sb24 As16 S64]'
_cell_volume [2931.9166]
_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
[
Tl Tl0 4 0.0312 0.5024 0.4420 1
Tl Tl1 4 0.2188 0.2459 0.3631 1
Sb Sb2 4 0.0116 0.9479 0.4664 1
Sb Sb3 4 0.0627 0.7657 0.8720 1
Sb Sb4 4 0.0705 0.2970 0.9444 1
Sb Sb5 4 0.1397 0.8057 0.6373 1
Sb Sb6 4 0.1772 0.5177 0.9388 1
Sb Sb7 4 0.2276 0.6954 0.3371 1
As As8 4 0.1094 0.9864 0.2831 1
As As9 4 0.1257 0.5412 0.2717 1
As As10 4 0.1282 0.2310 0.5991 1
As As11 4 0.1921 0.0314 0.9390 1
S S12 4 0.0075 0.7752 0.7153 1
S S13 4 0.0175 0.2360 0.7849 1
S S14 4 0.0451 0.9545 0.0746 1
S S15 4 0.0466 0.5497 0.0460 1
S S16 4 0.0843 0.8017 0.4278 1
S S17 4 0.0856 0.1948 0.4105 1
S S18 4 0.0988 0.4325 0.7214 1
S S19 4 0.1160 0.0593 0.7918 1
S S20 4 0.1426 0.7159 0.0878 1
S S21 4 0.1478 0.3399 0.1273 1
S S22 4 0.1606 0.9801 0.4255 1
S S23 4 0.1687 0.5665 0.4640 1
S S24 4 0.2002 0.8289 0.7729 1
S S25 4 0.2046 0.2319 0.7803 1
S S26 4 0.2317 0.5285 0.0966 1
S S27 4 0.2477 0.0239 0.0465 1
] | 1.534 | 0.007 | 0.3983 | 0.0115 |
MP | Li6NiO4 | data_[Li12Ni2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_22_12]
_cell_length_a [6.6005]
_cell_length_b [6.6005]
_cell_length_c [4.6576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [94]
_chemical_formula_structural [Li6NiO4]
_chemical_formula_sum '[Li12 Ni2 O8]'
_cell_volume [202.9162]
_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 0.0000 0.5000 0.0541 1
Li Li1 4 0.2142 0.7858 0.0000 1
Li Li2 4 0.2217 0.2217 0.0000 1
Ni Ni3 2 0.0000 0.0000 0.5000 1
O O4 8 0.0096 0.2641 0.2919 1
] | 3.225 | 0.038 | 0.5655 | 0.0438 |
MP | CsMnBr3O2 | data_[Cs4Mn4Br12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [8.9694]
_cell_length_b [7.3816]
_cell_length_c [13.3598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [CsMnBr3O2]
_chemical_formula_sum '[Cs4 Mn4 Br12 O8]'
_cell_volume [884.5371]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2500 0.5000 0.3727 1
Mn Mn1 4 0.0000 0.0329 0.2500 1
Br Br2 8 0.1154 0.2503 0.1310 1
Br Br3 4 0.2500 0.0000 0.3653 1
O O4 8 0.0331 0.2346 0.7062 1
] | 0.32 | 0.634 | 0.1514 | 0.3447 |
MP | Mg(InSe2)2 | data_[Mg4In8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.4842]
_cell_length_b [9.4842]
_cell_length_c [8.8754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Mg(InSe2)2]
_chemical_formula_sum '[Mg4 In8 Se16]'
_cell_volume [798.3338]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
In In1 8 0.1225 0.2500 0.6250 1
Se Se2 16 0.0007 0.2422 0.3575 1
] | 0.929 | 0.059 | 0.3017 | 0.0618 |
MP | Li6SbS2 | data_[Li24Sb4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0082]
_cell_length_b [6.1869]
_cell_length_c [18.0365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5409]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li6SbS2]
_chemical_formula_sum '[Li24 Sb4 S8]'
_cell_volume [659.1398]
_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 0.0375 0.7440 0.8220 1
Li Li1 4 0.0400 0.2396 0.8358 1
Li Li2 4 0.0885 0.6684 0.4712 1
Li Li3 4 0.4629 0.2419 0.9984 1
Li Li4 4 0.4743 0.7172 0.6698 1
Li Li5 4 0.4780 0.2367 0.1731 1
Sb Sb6 4 0.1823 0.5055 0.0677 1
S S7 4 0.2607 0.0096 0.2523 1
S S8 4 0.3130 0.5122 0.3990 1
] | 1.143 | 0.099 | 0.3397 | 0.0922 |
MP | LiVF6 | data_[Li2V2F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.2427]
_cell_length_b [5.2427]
_cell_length_c [9.3303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [LiVF6]
_chemical_formula_sum '[Li2 V2 F12]'
_cell_volume [222.0948]
_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 0.2500 1
V V1 2 0.3333 0.6667 0.2500 1
F F2 12 0.0587 0.3700 0.3600 1
] | 3.346 | 0.053 | 0.5743 | 0.0569 |
MP | TiPCl7O | data_[Ti8P8Cl56O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.0342]
_cell_length_b [13.1620]
_cell_length_c [14.0919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [TiPCl7O]
_chemical_formula_sum '[Ti8 P8 Cl56 O8]'
_cell_volume [2417.5541]
_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 8 0.0631 0.1344 0.9992 1
P P1 8 0.1848 0.0668 0.7835 1
Cl Cl2 8 0.0097 0.1695 0.1461 1
Cl Cl3 8 0.0098 0.2210 0.4316 1
Cl Cl4 8 0.1004 0.5479 0.5420 1
Cl Cl5 8 0.1199 0.0299 0.6610 1
Cl Cl6 8 0.2187 0.0452 0.3150 1
Cl Cl7 8 0.2270 0.6863 0.7569 1
Cl Cl8 8 0.2290 0.1704 0.0236 1
O O9 8 0.1062 0.0847 0.8581 1
] | 2.602 | 0.0 | 0.5148 | 0.0 |
MP | NbPO5 | data_[Nb2P2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [6.4917]
_cell_length_b [6.4917]
_cell_length_c [4.2672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [NbPO5]
_chemical_formula_sum '[Nb2 P2 O10]'
_cell_volume [179.8251]
_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
[
Nb Nb0 2 0.0000 0.5000 0.7775 1
P P1 2 0.0000 0.0000 0.5000 1
O O2 8 0.0208 0.8063 0.7062 1
O O3 2 0.0000 0.5000 0.1942 1
] | 3.197 | 0.024 | 0.5634 | 0.0305 |
MP | AlCrF5 | data_[Al2Cr2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.6620]
_cell_length_b [6.3315]
_cell_length_c [7.5928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [AlCrF5]
_chemical_formula_sum '[Al2 Cr2 F10]'
_cell_volume [176.0469]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.5000 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.0000 0.2623 1
F F3 4 0.0000 0.2898 0.5000 1
F F4 2 0.0000 0.5000 0.0000 1
] | 2.445 | 0.01 | 0.5004 | 0.0152 |
MP | Tm2MgS4 | data_[Tm8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.1211]
_cell_length_b [8.1211]
_cell_length_c [8.4116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Tm2MgS4]
_chemical_formula_sum '[Tm8 Mg4 S16]'
_cell_volume [554.7589]
_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
[
Tm Tm0 8 0.1328 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
S S2 16 0.0657 0.1956 0.3143 1
] | 2.464 | 0.1 | 0.5022 | 0.0929 |
MP | Li4VFe(TeO6)2 | data_[Li4V1Fe1Te2O12]
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
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1258]
_cell_length_b [5.3806]
_cell_length_c [7.4681]
_cell_angle_alpha [93.7376]
_cell_angle_beta [90.0735]
_cell_angle_gamma [90.2919]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4VFe(TeO6)2]
_chemical_formula_sum '[Li4 V1 Fe1 Te2 O12]'
_cell_volume [205.5263]
_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 0.0042 0.4366 0.2724 1
Li Li1 1 0.4981 0.9537 0.2704 1
Li Li2 1 0.4992 0.9390 0.7909 1
Li Li3 1 0.9960 0.4064 0.8016 1
V V4 1 0.5028 0.4863 0.5125 1
Fe Fe5 1 0.9994 0.9889 0.0028 1
Te Te6 1 0.5059 0.4997 0.0103 1
Te Te7 1 0.9987 0.9868 0.4993 1
O O8 1 0.1233 0.0235 0.7388 1
O O9 1 0.1863 0.3291 0.0480 1
O O10 1 0.1982 0.6979 0.4242 1
O O11 1 0.3043 0.2099 0.4316 1
O O12 1 0.3319 0.8181 0.0451 1
O O13 1 0.3782 0.5097 0.7354 1
O O14 1 0.6270 0.5157 0.2556 1
O O15 1 0.6784 0.8172 0.5582 1
O O16 1 0.6897 0.2045 0.9310 1
O O17 1 0.7987 0.6885 0.9263 1
O O18 1 0.8015 0.3200 0.5570 1
O O19 1 0.8782 0.0262 0.2598 1
] | 1.37 | 0.061 | 0.3752 | 0.0635 |
MP | Ca2SnS4 | data_[Ca4Sn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.1983]
_cell_length_b [11.3997]
_cell_length_c [3.8714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca2SnS4]
_chemical_formula_sum '[Ca4 Sn2 S8]'
_cell_volume [361.8166]
_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 4 0.2500 0.2500 0.5000 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
S S2 4 0.0000 0.2297 0.0000 1
S S3 4 0.2178 0.0000 0.5000 1
] | 1.086 | 0.021 | 0.3301 | 0.0275 |
MP | MoRhN5ClO4 | data_[Mo4Rh4N20Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Rh 2.2800 1.3500 0.7450
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5323]
_cell_length_b [5.4774]
_cell_length_c [11.4986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MoRhN5ClO4]
_chemical_formula_sum '[Mo4 Rh4 N20 Cl4 O16]'
_cell_volume [852.2924]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.0884 0.2500 0.0863 1
Rh Rh1 4 0.1566 0.2500 0.6381 1
N N2 8 0.1323 0.5102 0.7189 1
N N3 8 0.1656 0.5085 0.4816 1
N N4 4 0.1799 0.7500 0.1988 1
Cl Cl5 4 0.1243 0.7500 0.5247 1
O O6 8 0.1292 0.5481 0.1660 1
O O7 4 0.0384 0.7500 0.9229 1
O O8 4 0.1295 0.2500 0.9463 1
] | 0.126 | 1.521 | 0.0767 | 0.5719 |
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