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 | RbC2N3 | data_[Rb12C24N36]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.0429]
_cell_length_b [12.4687]
_cell_length_c [25.6982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbC2N3]
_chemical_formula_sum '[Rb12 C24 N36]'
_cell_volume [1284.4482]
_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
[
Rb Rb0 4 0.4305 0.5927 0.8995 1
Rb Rb1 4 0.4347 0.0112 0.7591 1
Rb Rb2 4 0.4738 0.6525 0.5125 1
C C3 4 0.0006 0.1731 0.3789 1
C C4 4 0.0015 0.1526 0.8505 1
C C5 4 0.0020 0.6304 0.0340 1
C C6 4 0.0397 0.2090 0.2929 1
C C7 4 0.0481 0.5017 0.5981 1
C C8 4 0.1026 0.2427 0.2073 1
N N9 4 0.0073 0.7210 0.6086 1
N N10 4 0.0081 0.1519 0.5113 1
N N11 4 0.0097 0.5982 0.0821 1
N N12 4 0.0143 0.5441 0.6431 1
N N13 4 0.0217 0.1333 0.3304 1
N N14 4 0.0260 0.1838 0.8008 1
N N15 4 0.0737 0.1720 0.2437 1
N N16 4 0.0805 0.0458 0.0590 1
N N17 4 0.1357 0.1985 0.6720 1
] | 3.653 | 0.0 | 0.5956 | 0.0 |
MP | AgCN | data_[Ag3C3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.8783]
_cell_length_b [6.8783]
_cell_length_c [5.2555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AgCN]
_chemical_formula_sum '[Ag3 C3 N3]'
_cell_volume [215.3336]
_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
[
Ag Ag0 3 0.0000 0.0000 0.0208 1
C C1 3 0.0000 0.0000 0.4058 1
N N2 3 0.0000 0.0000 0.6284 1
] | 3.66 | 0.348 | 0.596 | 0.2316 |
MP | Li4V(TeO4)3 | data_[Li4V1Te3O12]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.0480]
_cell_length_b [8.7483]
_cell_length_c [5.2239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Li4V(TeO4)3]
_chemical_formula_sum '[Li4 V1 Te3 O12]'
_cell_volume [230.3827]
_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 0.0000 0.2956 0.0000 1
Li Li1 1 0.0000 0.7015 0.5000 1
Li Li2 1 0.5000 0.1486 0.0000 1
Li Li3 1 0.5000 0.8131 0.5000 1
V V4 1 0.0000 0.8972 0.0000 1
Te Te5 1 0.0000 0.0756 0.5000 1
Te Te6 1 0.5000 0.3991 0.5000 1
Te Te7 1 0.5000 0.6008 0.0000 1
O O8 2 0.1935 0.9052 0.6803 1
O O9 2 0.2041 0.0608 0.1891 1
O O10 2 0.2222 0.2247 0.6793 1
O O11 2 0.2614 0.7505 0.1448 1
O O12 2 0.2847 0.4382 0.1463 1
O O13 2 0.3007 0.5844 0.6690 1
] | 1.002 | 0.037 | 0.3152 | 0.0429 |
MP | Te3C2S2(OF)6 | data_[Te12C8S8O24F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.3888]
_cell_length_b [8.6544]
_cell_length_c [11.3112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Te3C2S2(OF)6]
_chemical_formula_sum '[Te12 C8 S8 O24 F24]'
_cell_volume [1343.0867]
_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 0.0373 0.4385 0.6908 1
Te Te1 4 0.0971 0.1683 0.6123 1
Te Te2 4 0.1516 0.4459 0.5315 1
C C3 4 0.0641 0.8449 0.1886 1
C C4 4 0.2043 0.3874 0.0796 1
S S5 4 0.0747 0.8428 0.3576 1
S S6 4 0.1892 0.3129 0.2281 1
O O7 4 0.0245 0.8094 0.6428 1
O O8 4 0.0823 0.3023 0.2008 1
O O9 4 0.1110 0.9980 0.4011 1
O O10 4 0.1466 0.7197 0.4081 1
O O11 4 0.2326 0.4336 0.3197 1
O O12 4 0.2407 0.1665 0.2451 1
F F13 4 0.0093 0.9655 0.1323 1
F F14 4 0.0194 0.7121 0.1363 1
F F15 4 0.1524 0.8523 0.1700 1
F F16 4 0.1532 0.5196 0.0436 1
F F17 4 0.1722 0.2814 0.9877 1
F F18 4 0.2004 0.9163 0.9055 1
] | 1.966 | 0.31 | 0.4514 | 0.2136 |
MP | Ho2Ti2O7 | data_[Ho16Ti16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.1472]
_cell_length_b [10.1472]
_cell_length_c [10.1472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ho2Ti2O7]
_chemical_formula_sum '[Ho16 Ti16 O56]'
_cell_volume [1044.8120]
_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
[
Ho Ho0 16 0.1250 0.1250 0.6250 1
Ti Ti1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2058 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.721 | 0.009 | 0.5252 | 0.014 |
MP | Li2VF4 | data_[Li4V2F8]
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/mmm]
_cell_length_a [4.1726]
_cell_length_b [4.1726]
_cell_length_c [8.9994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li2VF4]
_chemical_formula_sum '[Li4 V2 F8]'
_cell_volume [156.6855]
_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 0.2500 1
V V1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.0000 0.2342 1
F F3 4 0.0000 0.5000 0.0000 1
] | 2.481 | 0.062 | 0.5038 | 0.0643 |
MP | Li4Cr2Si3O10 | data_[Li16Cr8Si12O40]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2952]
_cell_length_b [5.5807]
_cell_length_c [16.7101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4Cr2Si3O10]
_chemical_formula_sum '[Li16 Cr8 Si12 O40]'
_cell_volume [855.0786]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1912 0.3928 0.2295 1
Li Li1 8 0.2476 0.0822 0.4477 1
Cr Cr2 8 0.0896 0.1111 0.0832 1
Si Si3 8 0.0610 0.4052 0.9013 1
Si Si4 4 0.0000 0.1110 0.7500 1
O O5 8 0.0661 0.1619 0.9579 1
O O6 8 0.1007 0.2997 0.8128 1
O O7 8 0.1037 0.4765 0.1160 1
O O8 8 0.1161 0.0435 0.2084 1
O O9 8 0.1894 0.4081 0.4347 1
] | 2.5 | 0.026 | 0.5056 | 0.0325 |
MP | CaH4(ClO)2 | data_[Ca4H16Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.8986]
_cell_length_b [7.6007]
_cell_length_c [12.1259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CaH4(ClO)2]
_chemical_formula_sum '[Ca4 H16 Cl8 O8]'
_cell_volume [543.6450]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2176 0.2500 1
H H1 8 0.0987 0.2153 0.6033 1
H H2 8 0.2453 0.3510 0.5355 1
Cl Cl3 8 0.2190 0.0511 0.8649 1
O O4 8 0.2380 0.2865 0.6055 1
] | 5.282 | 0.004 | 0.6869 | 0.0073 |
MP | Na5Li3Ti5O14 | data_[Na5Li3Ti5O14]
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
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2281]
_cell_length_b [7.0375]
_cell_length_c [8.1928]
_cell_angle_alpha [88.4794]
_cell_angle_beta [78.2499]
_cell_angle_gamma [82.3770]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na5Li3Ti5O14]
_chemical_formula_sum '[Na5 Li3 Ti5 O14]'
_cell_volume [292.5133]
_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 0.0719 0.8637 0.3601 1
Na Na1 1 0.3569 0.2705 0.7793 1
Na Na2 1 0.5102 0.9976 0.5058 1
Na Na3 1 0.6492 0.7067 0.2005 1
Na Na4 1 0.9046 0.1432 0.6418 1
Li Li5 1 0.2259 0.5637 0.0616 1
Li Li6 1 0.7783 0.4297 0.9338 1
Li Li7 1 0.8606 0.2952 0.2856 1
Ti Ti8 1 0.0058 0.0082 0.0024 1
Ti Ti9 1 0.1323 0.7162 0.7346 1
Ti Ti10 1 0.2882 0.4237 0.4103 1
Ti Ti11 1 0.4383 0.1404 0.1301 1
Ti Ti12 1 0.7055 0.5747 0.5845 1
O O13 1 0.0252 0.4541 0.6657 1
O O14 1 0.1174 0.2534 0.0411 1
O O15 1 0.1974 0.9714 0.7693 1
O O16 1 0.2098 0.1755 0.3746 1
O O17 1 0.2999 0.9071 0.1041 1
O O18 1 0.3997 0.6870 0.4882 1
O O19 1 0.4636 0.5741 0.7937 1
O O20 1 0.4942 0.4186 0.1881 1
O O21 1 0.5954 0.3243 0.5159 1
O O22 1 0.6882 0.1549 0.9290 1
O O23 1 0.7430 0.0157 0.2154 1
O O24 1 0.8423 0.8110 0.6178 1
O O25 1 0.9541 0.7183 0.9560 1
O O26 1 0.9739 0.5516 0.3503 1
] | 2.991 | 0.041 | 0.5475 | 0.0465 |
MP | MgH2(SeO4)2 | data_[Mg2H4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2122]
_cell_length_b [8.6906]
_cell_length_c [8.5727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH2(SeO4)2]
_chemical_formula_sum '[Mg2 H4 Se4 O16]'
_cell_volume [341.3600]
_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
H H1 4 0.4418 0.0132 0.6526 1
Se Se2 4 0.3356 0.6818 0.2850 1
O O3 4 0.0583 0.6318 0.3151 1
O O4 4 0.3052 0.6352 0.7203 1
O O5 4 0.3129 0.5814 0.1019 1
O O6 4 0.3419 0.1489 0.0419 1
] | 3.299 | 0.0 | 0.5709 | 0.0 |
MP | LiAg2F4 | data_[Li4Ag8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9500]
_cell_length_b [7.2793]
_cell_length_c [5.5899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiAg2F4]
_chemical_formula_sum '[Li4 Ag8 F16]'
_cell_volume [404.8710]
_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 0.1763 0.2500 0.5165 1
Ag Ag1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.1494 0.7500 0.5178 1
F F3 8 0.1083 0.0392 0.6775 1
F F4 4 0.1306 0.2500 0.1906 1
F F5 4 0.1357 0.7500 0.0921 1
] | 0.211 | 0.047 | 0.1125 | 0.0518 |
MP | Np(Mo3Se4)2 | data_[Np3Mo18Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.5111]
_cell_length_b [9.5111]
_cell_length_c [11.9353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Np(Mo3Se4)2]
_chemical_formula_sum '[Np3 Mo18 Se24]'
_cell_volume [935.0398]
_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
[
Np Np0 3 0.0000 0.0000 0.0000 1
Mo Mo1 18 0.0181 0.1723 0.4061 1
Se Se2 18 0.0084 0.6283 0.7497 1
Se Se3 6 0.0000 0.0000 0.2389 1
] | 0.15 | 0.097 | 0.0875 | 0.0907 |
MP | Y(HO)3 | data_[Y2H6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [6.3817]
_cell_length_b [6.3817]
_cell_length_c [3.5180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Y(HO)3]
_chemical_formula_sum '[Y2 H6 O6]'
_cell_volume [124.0796]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.3333 0.6667 0.8127 1
H H1 6 0.1388 0.2808 0.3508 1
O O2 6 0.0864 0.6906 0.3081 1
] | 3.909 | 0.021 | 0.6121 | 0.0275 |
MP | Nb2PS10 | data_[Nb8P4S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [13.1329]
_cell_length_b [14.1343]
_cell_length_c [7.3867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Nb2PS10]
_chemical_formula_sum '[Nb8 P4 S40]'
_cell_volume [1371.1476]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0826 0.7462 0.9375 1
Nb Nb1 4 0.2082 0.2479 0.9317 1
P P2 4 0.0574 0.1541 0.6254 1
S S3 4 0.0599 0.1213 0.8983 1
S S4 4 0.0650 0.3747 0.8905 1
S S5 4 0.0652 0.3121 0.1406 1
S S6 4 0.0704 0.0331 0.4507 1
S S7 4 0.0725 0.7725 0.5851 1
S S8 4 0.1516 0.8552 0.1767 1
S S9 4 0.1710 0.6094 0.0905 1
S S10 4 0.1901 0.2227 0.5777 1
S S11 4 0.2012 0.8849 0.9208 1
S S12 4 0.2216 0.6357 0.8338 1
] | 1.519 | 0.0 | 0.3962 | 0.0 |
MP | NaPr9(Ge3O13)2 | data_[Na1Pr9Ge6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.9079]
_cell_length_b [9.9079]
_cell_length_c [7.2467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [NaPr9(Ge3O13)2]
_chemical_formula_sum '[Na1 Pr9 Ge6 O26]'
_cell_volume [616.0734]
_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 0.0000 0.0000 0.5079 1
Pr Pr1 3 0.0959 0.4363 0.2517 1
Pr Pr2 3 0.1003 0.6738 0.7500 1
Pr Pr3 1 0.0000 0.0000 0.0002 1
Pr Pr4 1 0.6667 0.3333 0.0011 1
Pr Pr5 1 0.6667 0.3333 0.5007 1
Ge Ge6 3 0.3028 0.2640 0.2523 1
Ge Ge7 3 0.3585 0.0646 0.7519 1
O O8 3 0.0290 0.1852 0.7579 1
O O9 3 0.0877 0.7617 0.0573 1
O O10 3 0.0951 0.7487 0.4367 1
O O11 3 0.2061 0.0598 0.2397 1
O O12 3 0.4337 0.0148 0.5564 1
O O13 3 0.4382 0.0150 0.9443 1
O O14 3 0.4652 0.2727 0.7502 1
O O15 3 0.5089 0.3486 0.2513 1
O O16 1 0.3333 0.6667 0.2414 1
O O17 1 0.3333 0.6667 0.7497 1
] | 3.656 | 0.0 | 0.5958 | 0.0 |
MP | CeSiBO5 | data_[Ce3Si3B3O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_1]
_cell_length_a [6.8971]
_cell_length_b [6.8971]
_cell_length_c [6.7472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [CeSiBO5]
_chemical_formula_sum '[Ce3 Si3 B3 O15]'
_cell_volume [277.9628]
_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
[
Ce Ce0 3 0.0003 0.5888 0.1670 1
Si Si1 3 0.0018 0.5840 0.6678 1
B B2 3 0.1149 0.0140 0.8076 1
O O3 3 0.0597 0.0532 0.6093 1
O O4 3 0.1398 0.8078 0.8158 1
O O5 3 0.1487 0.5436 0.5032 1
O O6 3 0.3494 0.1950 0.8577 1
O O7 3 0.5261 0.1369 0.4951 1
] | 0.157 | 0.0 | 0.0905 | 0.0 |
MP | Rb5Si2NiO8 | data_[Rb20Si8Ni4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7783]
_cell_length_b [10.3809]
_cell_length_c [13.9319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3801]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb5Si2NiO8]
_chemical_formula_sum '[Rb20 Si8 Ni4 O32]'
_cell_volume [1256.0059]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1074 0.1458 0.0861 1
Rb Rb1 8 0.2416 0.3266 0.3469 1
Rb Rb2 4 0.0000 0.3480 0.7500 1
Si Si3 8 0.2480 0.4681 0.1264 1
Ni Ni4 4 0.0000 0.5000 0.0000 1
O O5 8 0.0580 0.4173 0.1157 1
O O6 8 0.1389 0.1530 0.8813 1
O O7 8 0.2100 0.4478 0.5204 1
O O8 8 0.2159 0.0620 0.2807 1
] | 0.002 | 0.032 | 0.0029 | 0.0383 |
MP | KUI3O11 | data_[K8U8I24O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.3999]
_cell_length_b [26.0064]
_cell_length_c [11.6847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KUI3O11]
_chemical_formula_sum '[K8 U8 I24 O88]'
_cell_volume [2248.6605]
_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 8 0.0534 0.0211 0.6630 1
U U1 8 0.0363 0.6518 0.0251 1
I I2 8 0.0465 0.0624 0.0613 1
I I3 8 0.0650 0.7033 0.3403 1
I I4 8 0.1387 0.6553 0.7039 1
O O5 8 0.0255 0.0840 0.4735 1
O O6 8 0.0389 0.6554 0.2247 1
O O7 8 0.0901 0.7204 0.0221 1
O O8 8 0.1081 0.5894 0.6574 1
O O9 8 0.1232 0.1649 0.6525 1
O O10 8 0.1343 0.0380 0.1949 1
O O11 8 0.1692 0.1268 0.0600 1
O O12 8 0.1778 0.0233 0.9618 1
O O13 8 0.2157 0.6424 0.8507 1
O O14 8 0.2187 0.6668 0.4338 1
O O15 8 0.2222 0.7469 0.2707 1
] | 2.277 | 0.0 | 0.4842 | 0.0 |
MP | K4(S2O3)5 | data_[K16S40O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [20.4715]
_cell_length_b [9.3086]
_cell_length_c [12.3412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K4(S2O3)5]
_chemical_formula_sum '[K16 S40 O60]'
_cell_volume [2351.7530]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1057 0.3787 0.7167 1
K K1 8 0.2374 0.2523 0.9958 1
S S2 8 0.0498 0.2640 0.9816 1
S S3 8 0.0779 0.0240 0.1722 1
S S4 8 0.0915 0.0481 0.0109 1
S S5 8 0.1507 0.1306 0.2517 1
S S6 8 0.2289 0.0270 0.7490 1
O O7 8 0.0017 0.2819 0.4374 1
O O8 8 0.0268 0.2449 0.8699 1
O O9 8 0.1065 0.3598 0.9926 1
O O10 8 0.1306 0.3375 0.4958 1
O O11 8 0.1980 0.1671 0.7673 1
O O12 8 0.2298 0.4784 0.8387 1
O O13 8 0.2404 0.4876 0.1414 1
O O14 4 0.0000 0.4293 0.2500 1
] | 0.097 | 0.552 | 0.0629 | 0.3155 |
MP | Ti3Mn5O16 | data_[Ti6Mn10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1516]
_cell_length_b [5.8748]
_cell_length_c [8.8726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti3Mn5O16]
_chemical_formula_sum '[Ti6 Mn10 O32]'
_cell_volume [529.1099]
_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
[
Ti Ti0 4 0.4211 0.2508 0.2059 1
Ti Ti1 2 0.3393 0.5000 0.7047 1
Mn Mn2 4 0.0865 0.2521 0.7103 1
Mn Mn3 2 0.1672 0.5000 0.9830 1
Mn Mn4 2 0.1711 0.0000 0.2104 1
Mn Mn5 2 0.3320 0.0000 0.4850 1
O O6 4 0.0841 0.2574 0.1021 1
O O7 4 0.2365 0.2829 0.8431 1
O O8 4 0.2583 0.2124 0.3423 1
O O9 4 0.4135 0.2457 0.6029 1
O O10 2 0.0035 0.0000 0.3155 1
O O11 2 0.0050 0.0000 0.8173 1
O O12 2 0.0224 0.5000 0.8383 1
O O13 2 0.1631 0.5000 0.6003 1
O O14 2 0.1646 0.0000 0.6012 1
O O15 2 0.3268 0.5000 0.1041 1
O O16 2 0.3300 0.0000 0.0972 1
O O17 2 0.4747 0.0000 0.3454 1
] | 1.267 | 0.088 | 0.3596 | 0.0842 |
MP | Tb2TeS2 | data_[Tb4Te2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2325]
_cell_length_b [5.3774]
_cell_length_c [13.6085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tb2TeS2]
_chemical_formula_sum '[Tb4 Te2 S4]'
_cell_volume [309.7252]
_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
[
Tb Tb0 4 0.0000 0.5000 0.3339 1
Te Te1 2 0.0000 0.0000 0.0000 1
S S2 4 0.0000 0.0000 0.2945 1
] | 1.819 | 0.0 | 0.4344 | 0.0 |
MP | MgGe7N10 | data_[Mg2Ge14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.0181]
_cell_length_b [7.3335]
_cell_length_c [10.3081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [MgGe7N10]
_chemical_formula_sum '[Mg2 Ge14 N20]'
_cell_volume [512.7336]
_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 0.9941 0.0845 0.1987 1
Ge Ge1 2 0.1130 0.3950 0.0717 1
Ge Ge2 2 0.3026 0.3780 0.3814 1
Ge Ge3 2 0.3376 0.0211 0.0173 1
Ge Ge4 2 0.4884 0.3642 0.6856 1
Ge Ge5 2 0.5421 0.0226 0.3202 1
Ge Ge6 2 0.6622 0.3543 0.9944 1
Ge Ge7 2 0.8414 0.3829 0.3125 1
N N8 2 0.0795 0.4253 0.4397 1
N N9 2 0.1314 0.1483 0.0436 1
N N10 2 0.2950 0.4885 0.2210 1
N N11 2 0.2988 0.1252 0.3566 1
N N12 2 0.4369 0.1205 0.6697 1
N N13 2 0.5096 0.4511 0.5208 1
N N14 2 0.5527 0.1280 0.9695 1
N N15 2 0.7085 0.4042 0.8267 1
N N16 2 0.7610 0.1433 0.3037 1
N N17 2 0.8875 0.3699 0.1364 1
] | 2.379 | 0.152 | 0.4942 | 0.1274 |
MP | ZnCd(GaS2)4 | data_[Zn1Cd1Ga4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [5.5105]
_cell_length_b [5.5105]
_cell_length_c [10.4121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [ZnCd(GaS2)4]
_chemical_formula_sum '[Zn1 Cd1 Ga4 S8]'
_cell_volume [316.1706]
_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
[
Zn Zn0 1 0.5000 0.5000 0.5000 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
Ga Ga2 2 0.0000 0.5000 0.2536 1
Ga Ga3 1 0.0000 0.0000 0.5000 1
Ga Ga4 1 0.5000 0.5000 0.0000 1
S S5 4 0.2437 0.7551 0.3725 1
S S6 4 0.2671 0.7312 0.8624 1
] | 2.169 | 0.007 | 0.4732 | 0.0115 |
MP | NaEr(PO3)4 | data_[Na4Er4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
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 [7.2506]
_cell_length_b [13.2006]
_cell_length_c [12.1104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaEr(PO3)4]
_chemical_formula_sum '[Na4 Er4 P16 O48]'
_cell_volume [934.6679]
_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 0.4391 0.2235 0.9395 1
Er Er1 4 0.0332 0.2221 0.0217 1
P P2 4 0.0597 0.0933 0.2929 1
P P3 4 0.1545 0.6272 0.8012 1
P P4 4 0.3911 0.6150 0.2645 1
P P5 4 0.4953 0.6040 0.7448 1
O O6 4 0.0209 0.1342 0.8508 1
O O7 4 0.1217 0.1147 0.1969 1
O O8 4 0.1425 0.5189 0.8580 1
O O9 4 0.1488 0.1637 0.4118 1
O O10 4 0.1670 0.7074 0.8932 1
O O11 4 0.2157 0.5818 0.2989 1
O O12 4 0.2763 0.6859 0.1451 1
O O13 4 0.2917 0.1664 0.6985 1
O O14 4 0.3089 0.6150 0.5939 1
O O15 4 0.3955 0.1507 0.1032 1
O O16 4 0.4076 0.6260 0.8372 1
O O17 4 0.4305 0.5120 0.2121 1
] | 5.787 | 0.016 | 0.7099 | 0.0221 |
MP | CuSbPd2 | data_[Cu2Sb2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.7119]
_cell_length_b [10.3754]
_cell_length_c [14.6557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CuSbPd2]
_chemical_formula_sum '[Cu2 Sb2 Pd4]'
_cell_volume [1476.7892]
_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
Sb Sb1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2475 0.5000 0.5000 1
] | 0.3 | 2.06 | 0.1447 | 0.6659 |
MP | CaH8(ClO6)2 | data_[Ca2H16Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5503]
_cell_length_b [8.0387]
_cell_length_c [11.8344]
_cell_angle_alpha [79.6269]
_cell_angle_beta [89.6173]
_cell_angle_gamma [89.4260]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaH8(ClO6)2]
_chemical_formula_sum '[Ca2 H16 Cl4 O24]'
_cell_volume [519.3531]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0113 0.7592 0.2553 1
H H1 2 0.1764 0.0842 0.3127 1
H H2 2 0.1829 0.4957 0.8790 1
H H3 2 0.2962 0.4407 0.2978 1
H H4 2 0.2975 0.3257 0.9419 1
H H5 2 0.3058 0.0798 0.1957 1
H H6 2 0.3157 0.1890 0.5562 1
H H7 2 0.4233 0.0650 0.6615 1
H H8 2 0.4515 0.5606 0.2057 1
Cl Cl9 2 0.1785 0.6778 0.5777 1
Cl Cl10 2 0.2613 0.8344 0.9429 1
O O11 2 0.0583 0.2555 0.3944 1
O O12 2 0.0795 0.7218 0.9109 1
O O13 2 0.1778 0.4934 0.6110 1
O O14 2 0.2217 0.7227 0.4540 1
O O15 2 0.2344 0.8473 0.0638 1
O O16 2 0.2372 0.0022 0.8727 1
O O17 2 0.2509 0.3875 0.8654 1
O O18 2 0.2586 0.0075 0.2684 1
O O19 2 0.2767 0.1279 0.6330 1
O O20 2 0.2881 0.5431 0.2391 1
O O21 2 0.3682 0.7473 0.6380 1
O O22 2 0.4970 0.2324 0.0754 1
] | 5.22 | 0.0 | 0.6839 | 0.0 |
MP | Rb4SnO4 | data_[Rb8Sn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9107]
_cell_length_b [6.9165]
_cell_length_c [10.2838]
_cell_angle_alpha [71.6898]
_cell_angle_beta [79.6232]
_cell_angle_gamma [66.5266]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb4SnO4]
_chemical_formula_sum '[Rb8 Sn2 O8]'
_cell_volume [427.1903]
_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 0.2210 0.9607 0.6178 1
Rb Rb1 2 0.2420 0.7636 0.0266 1
Rb Rb2 2 0.2544 0.4049 0.8362 1
Rb Rb3 2 0.2731 0.5112 0.4397 1
Sn Sn4 2 0.2739 0.1554 0.2472 1
O O5 2 0.0394 0.2975 0.3739 1
O O6 2 0.1298 0.1596 0.0940 1
O O7 2 0.4508 0.8522 0.3504 1
O O8 2 0.4570 0.3360 0.1895 1
] | 2.163 | 0.0 | 0.4726 | 0.0 |
MP | MgCo2Si | data_[Mg2Co4Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6122]
_cell_length_b [10.2105]
_cell_length_c [14.4790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgCo2Si]
_chemical_formula_sum '[Mg2 Co4 Si2]'
_cell_volume [1421.0435]
_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
Co Co1 4 0.2181 0.5000 0.5000 1
Si Si2 2 0.0000 0.5000 0.5000 1
] | 0.361 | 2.56 | 0.1647 | 0.7371 |
MP | KHS | data_[K3H3S3]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.0238]
_cell_length_b [5.0238]
_cell_length_c [9.7526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KHS]
_chemical_formula_sum '[K3 H3 S3]'
_cell_volume [213.1622]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.9989 1
H H1 3 0.0000 0.0000 0.3557 1
S S2 3 0.0000 0.0000 0.4944 1
] | 3.225 | 0.003 | 0.5655 | 0.0058 |
MP | NaBiO3 | data_[Na6Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.6822]
_cell_length_b [5.6822]
_cell_length_c [16.3146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [NaBiO3]
_chemical_formula_sum '[Na6 Bi6 O18]'
_cell_volume [456.1896]
_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
[
Na Na0 6 0.0000 0.0000 0.1380 1
Bi Bi1 6 0.0000 0.0000 0.3427 1
O O2 18 0.0170 0.3873 0.9254 1
] | 1.096 | 0.0 | 0.3318 | 0.0 |
MP | NaP(HO2)2 | data_[Na4P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3894]
_cell_length_b [6.7417]
_cell_length_c [9.6680]
_cell_angle_alpha [93.5905]
_cell_angle_beta [103.1761]
_cell_angle_gamma [107.1984]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaP(HO2)2]
_chemical_formula_sum '[Na4 P4 H8 O16]'
_cell_volume [383.5597]
_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 2 0.2402 0.5571 0.4042 1
Na Na1 2 0.4221 0.8219 0.1263 1
P P2 2 0.0132 0.1014 0.7871 1
P P3 2 0.2450 0.2674 0.0903 1
H H4 2 0.1607 0.7930 0.6593 1
H H5 2 0.2855 0.6476 0.7308 1
H H6 2 0.3019 0.2202 0.5771 1
H H7 2 0.3298 0.1346 0.4314 1
O O8 2 0.0423 0.1210 0.1509 1
O O9 2 0.0960 0.2747 0.9299 1
O O10 2 0.1751 0.6529 0.6431 1
O O11 2 0.1995 0.8711 0.3016 1
O O12 2 0.2089 0.1071 0.7237 1
O O13 2 0.3182 0.4817 0.1715 1
O O14 2 0.3590 0.2664 0.4935 1
O O15 2 0.4173 0.1597 0.0798 1
] | 5.098 | 0.032 | 0.678 | 0.0383 |
MP | CrAsO6 | data_[Cr8As8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.9057]
_cell_length_b [10.0308]
_cell_length_c [10.2441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CrAsO6]
_chemical_formula_sum '[Cr8 As8 O48]'
_cell_volume [915.1178]
_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
[
Cr Cr0 8 0.1701 0.6651 0.1523 1
As As1 8 0.0316 0.1397 0.6543 1
O O2 8 0.0100 0.7076 0.6950 1
O O3 8 0.0121 0.5319 0.1551 1
O O4 8 0.0922 0.7060 0.9584 1
O O5 8 0.2126 0.0763 0.0572 1
O O6 8 0.2176 0.1720 0.6172 1
O O7 8 0.2338 0.6369 0.2951 1
] | 0.195 | 0.235 | 0.1062 | 0.1754 |
MP | P4(SeO2)3 | data_[P16Se12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.2927]
_cell_length_b [8.8946]
_cell_length_c [10.2614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3739]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P4(SeO2)3]
_chemical_formula_sum '[P16 Se12 O24]'
_cell_volume [1213.2104]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1567 0.5884 0.6213 1
P P1 4 0.2364 0.2039 0.0511 1
P P2 4 0.2961 0.5620 0.4007 1
P P3 4 0.3668 0.5191 0.6699 1
Se Se4 4 0.0354 0.6986 0.6942 1
Se Se5 4 0.2028 0.0728 0.5420 1
Se Se6 4 0.4828 0.5507 0.7983 1
O O7 4 0.1463 0.0949 0.1057 1
O O8 4 0.1969 0.6372 0.4783 1
O O9 4 0.2606 0.6007 0.7091 1
O O10 4 0.2667 0.1209 0.9161 1
O O11 4 0.3303 0.1554 0.1473 1
O O12 4 0.3823 0.5763 0.5212 1
] | 3.493 | 0.06 | 0.5847 | 0.0626 |
MP | K4I2O | data_[K8I4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.3559]
_cell_length_b [5.3559]
_cell_length_c [17.6726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K4I2O]
_chemical_formula_sum '[K8 I4 O2]'
_cell_volume [506.9546]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.1471 1
K K1 4 0.0000 0.5000 0.0000 1
I I2 4 0.0000 0.0000 0.3529 1
O O3 2 0.0000 0.0000 0.0000 1
] | 1.017 | 0.0 | 0.3179 | 0.0 |
MP | He | data_[He4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
He 4.16 1.4 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.6981]
_cell_length_b [3.6981]
_cell_length_c [3.6981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [He]
_chemical_formula_sum '[He4]'
_cell_volume [50.5748]
_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
[
He He0 4 0.0000 0.0000 0.0000 1
] | 17.891 | 0.003 | 1.0 | 0.0058 |
MP | LiAlGeO4 | data_[Li18Al18Ge18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.9564]
_cell_length_b [13.9564]
_cell_length_c [9.3118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiAlGeO4]
_chemical_formula_sum '[Li18 Al18 Ge18 O72]'
_cell_volume [1570.7534]
_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 18 0.0202 0.8115 0.7402 1
Al Al1 18 0.0124 0.8039 0.4195 1
Ge Ge2 18 0.0222 0.8047 0.0843 1
O O3 18 0.0002 0.3391 0.2600 1
O O4 18 0.0727 0.8708 0.2501 1
O O5 18 0.0962 0.8857 0.9307 1
O O6 18 0.0965 0.8782 0.5631 1
] | 3.346 | 0.027 | 0.5743 | 0.0335 |
MP | PrCuSO | data_[Pr2Cu2S2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9688]
_cell_length_b [3.9688]
_cell_length_c [8.4952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [PrCuSO]
_chemical_formula_sum '[Pr2 Cu2 S2 O2]'
_cell_volume [133.8120]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0000 0.5000 0.8529 1
Cu Cu1 2 0.0000 0.0000 0.5000 1
S S2 2 0.0000 0.5000 0.3371 1
O O3 2 0.0000 0.0000 0.0000 1
] | 1.642 | 0.008 | 0.4125 | 0.0128 |
MP | RbNaTiO3 | data_[Rb4Na4Ti4O12]
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
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.9524]
_cell_length_b [11.1881]
_cell_length_c [5.5863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6828]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbNaTiO3]
_chemical_formula_sum '[Rb4 Na4 Ti4 O12]'
_cell_volume [371.6184]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2675 0.2500 1
Na Na1 4 0.0000 0.4245 0.7500 1
Ti Ti2 4 0.0000 0.0516 0.7500 1
O O3 8 0.2137 0.0089 0.4979 1
O O4 4 0.0000 0.2104 0.7500 1
] | 3.462 | 0.0 | 0.5825 | 0.0 |
MP | SnBr4 | data_[Sn4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4139]
_cell_length_b [7.6249]
_cell_length_c [11.4609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnBr4]
_chemical_formula_sum '[Sn4 Br16]'
_cell_volume [972.1877]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.2502 0.0775 0.8673 1
Br Br1 4 0.0733 0.0774 0.6960 1
Br Br2 4 0.1983 0.5757 0.5397 1
Br Br3 4 0.3108 0.1161 0.4233 1
Br Br4 4 0.4182 0.5786 0.3071 1
] | 2.711 | 0.0 | 0.5244 | 0.0 |
MP | Na15W7N19 | data_[Na30W14N38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2927]
_cell_length_b [11.7761]
_cell_length_c [18.8748]
_cell_angle_alpha [91.6643]
_cell_angle_beta [93.6445]
_cell_angle_gamma [102.6713]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na15W7N19]
_chemical_formula_sum '[Na30 W14 N38]'
_cell_volume [1360.5320]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0402 0.6430 0.9947 1
Na Na1 2 0.0906 0.9822 0.6359 1
Na Na2 2 0.0949 0.0870 0.0841 1
Na Na3 2 0.0993 0.3077 0.1957 1
Na Na4 2 0.1413 0.2310 0.7045 1
Na Na5 2 0.1802 0.8427 0.1651 1
Na Na6 2 0.2636 0.0030 0.8058 1
Na Na7 2 0.3051 0.8899 0.0060 1
Na Na8 2 0.3164 0.7734 0.6045 1
Na Na9 2 0.3236 0.0737 0.4815 1
Na Na10 2 0.3494 0.5226 0.7020 1
Na Na11 2 0.4246 0.6330 0.1628 1
Na Na12 2 0.4567 0.8525 0.3638 1
Na Na13 2 0.4598 0.3759 0.5499 1
Na Na14 1 0.0000 0.5000 0.5000 1
Na Na15 1 0.5000 0.5000 0.0000 1
W W16 2 0.0415 0.7656 0.4588 1
W W17 2 0.1024 0.4588 0.8559 1
W W18 2 0.2017 0.5878 0.3067 1
W W19 2 0.2550 0.3317 0.3851 1
W W20 2 0.3000 0.2192 0.9444 1
W W21 2 0.3239 0.0803 0.2762 1
W W22 2 0.4165 0.7520 0.8687 1
N N23 2 0.0325 0.6304 0.2272 1
N N24 2 0.0328 0.1199 0.9462 1
N N25 2 0.0678 0.3227 0.4606 1
N N26 2 0.0954 0.9545 0.2611 1
N N27 2 0.1089 0.5059 0.0929 1
N N28 2 0.1169 0.6577 0.3883 1
N N29 2 0.1623 0.4222 0.3101 1
N N30 2 0.1713 0.1660 0.5790 1
N N31 2 0.1948 0.8242 0.8784 1
N N32 2 0.2502 0.1788 0.3523 1
N N33 2 0.2620 0.3704 0.9121 1
N N34 2 0.2892 0.8717 0.4890 1
N N35 2 0.2987 0.5962 0.8290 1
N N36 2 0.3723 0.1642 0.1884 1
N N37 2 0.4284 0.9640 0.6927 1
N N38 2 0.4427 0.2459 0.0390 1
N N39 2 0.4700 0.5956 0.5823 1
N N40 2 0.4794 0.1621 0.8871 1
N N41 2 0.4846 0.6498 0.2952 1
] | 1.638 | 0.0 | 0.412 | 0.0 |
MP | Li2FeS2 | data_[Li16Fe8S16]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8687]
_cell_length_b [6.1360]
_cell_length_c [15.6606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7269]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2FeS2]
_chemical_formula_sum '[Li16 Fe8 S16]'
_cell_volume [724.8704]
_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 0.0813 0.0308 0.8123 1
Li Li1 4 0.1464 0.6238 0.9521 1
Li Li2 4 0.3520 0.5172 0.2533 1
Li Li3 4 0.3836 0.0580 0.3380 1
Fe Fe4 4 0.1284 0.0085 0.0899 1
Fe Fe5 4 0.3719 0.0146 0.0251 1
S S6 4 0.1176 0.2298 0.9601 1
S S7 4 0.1274 0.2404 0.2040 1
S S8 4 0.3594 0.7053 0.3998 1
S S9 4 0.3731 0.7174 0.6437 1
] | 0.136 | 0.126 | 0.0813 | 0.1107 |
MP | Na2SiSnCO7 | data_[Na4Si2Sn2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3511]
_cell_length_b [6.7050]
_cell_length_c [9.1968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2SiSnCO7]
_chemical_formula_sum '[Na4 Si2 Sn2 C2 O14]'
_cell_volume [329.8899]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2407 0.5073 0.7758 1
Si Si1 2 0.2858 0.2500 0.4258 1
Sn Sn2 2 0.2086 0.7500 0.3607 1
C C3 2 0.2737 0.7500 0.0782 1
O O4 4 0.1965 0.0537 0.3328 1
O O5 2 0.0505 0.7500 0.1352 1
O O6 2 0.1633 0.2500 0.5889 1
O O7 2 0.3141 0.7500 0.9446 1
O O8 2 0.4038 0.7500 0.5537 1
O O9 2 0.4604 0.7500 0.1781 1
] | 3.297 | 0.014 | 0.5708 | 0.0199 |
MP | Na2AlAuF6 | data_[Na8Al4Au4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4999]
_cell_length_b [8.4999]
_cell_length_c [8.4999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2AlAuF6]
_chemical_formula_sum '[Na8 Al4 Au4 F24]'
_cell_volume [614.1033]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Al Al1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2142 1
] | 0.905 | 0.281 | 0.2971 | 0.1993 |
MP | ErPH5CO7 | data_[Er2P2H10C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4864]
_cell_length_b [6.8885]
_cell_length_c [7.7393]
_cell_angle_alpha [111.9095]
_cell_angle_beta [96.3137]
_cell_angle_gamma [90.7720]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ErPH5CO7]
_chemical_formula_sum '[Er2 P2 H10 C2 O14]'
_cell_volume [318.3248]
_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
[
Er Er0 2 0.1235 0.2205 0.9336 1
P P1 2 0.3285 0.7486 0.9797 1
H H2 2 0.1622 0.5201 0.3160 1
H H3 2 0.2782 0.3224 0.3464 1
H H4 2 0.3735 0.7061 0.7962 1
H H5 2 0.4761 0.2603 0.6075 1
H H6 2 0.4841 0.8848 0.5941 1
C C7 2 0.0579 0.9049 0.5026 1
O O8 2 0.0525 0.7515 0.3462 1
O O9 2 0.1486 0.9159 0.6587 1
O O10 2 0.1802 0.5689 0.9752 1
O O11 2 0.1947 0.9435 0.0378 1
O O12 2 0.2141 0.3785 0.2531 1
O O13 2 0.4108 0.1989 0.4773 1
O O14 2 0.4654 0.2203 0.8939 1
] | 3.729 | 0.12 | 0.6006 | 0.1067 |
MP | Ca(InS2)2 | data_[Ca4In8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.8244]
_cell_length_b [8.0187]
_cell_length_c [11.1143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ca(InS2)2]
_chemical_formula_sum '[Ca4 In8 S16]'
_cell_volume [697.3234]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2500 0.2500 0.7500 1
In In1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.2500 0.3640 1
S S3 8 0.0000 0.0065 0.7620 1
S S4 8 0.2332 0.2500 0.0010 1
] | 0.801 | 0.037 | 0.2762 | 0.0429 |
MP | Ba2Sc2O5 | data_[Ba8Sc8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1973]
_cell_length_b [8.6364]
_cell_length_c [8.4273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2Sc2O5]
_chemical_formula_sum '[Ba8 Sc8 O20]'
_cell_volume [669.2484]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2307 0.0349 0.3060 1
Sc Sc1 8 0.0290 0.2722 0.0217 1
O O2 8 0.1143 0.1475 0.5884 1
O O3 4 0.0000 0.2225 0.2500 1
O O4 4 0.0000 0.5000 0.0000 1
O O5 4 0.2500 0.2500 0.0000 1
] | 3.425 | 0.09 | 0.5799 | 0.0857 |
MP | Ta2CuO6 | data_[Ta8Cu4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [7.5465]
_cell_length_b [7.5659]
_cell_length_c [7.6078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ta2CuO6]
_chemical_formula_sum '[Ta8 Cu4 O24]'
_cell_volume [434.3742]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.2480 0.2559 0.2496 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
Cu Cu2 1 0.0000 0.0000 0.5000 1
Cu Cu3 1 0.5000 0.0000 0.5000 1
Cu Cu4 1 0.5000 0.5000 0.0000 1
O O5 4 0.0000 0.3021 0.2039 1
O O6 4 0.1851 0.1877 0.5000 1
O O7 4 0.1913 0.0000 0.1794 1
O O8 4 0.2976 0.5000 0.3065 1
O O9 4 0.3199 0.3079 0.0000 1
O O10 4 0.5000 0.1802 0.3119 1
] | 0.036 | 0.039 | 0.0291 | 0.0447 |
MP | MgTiSiO5 | data_[Mg2Ti2Si2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1950]
_cell_length_b [5.4311]
_cell_length_c [7.0940]
_cell_angle_alpha [105.2268]
_cell_angle_beta [101.9783]
_cell_angle_gamma [107.9341]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgTiSiO5]
_chemical_formula_sum '[Mg2 Ti2 Si2 O10]'
_cell_volume [174.4404]
_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 1 0.1538 0.3057 0.7375 1
Mg Mg1 1 0.8400 0.7141 0.2977 1
Ti Ti2 1 0.4869 0.0070 0.5009 1
Ti Ti3 1 0.5100 0.9952 0.0022 1
Si Si4 1 0.1889 0.3221 0.2309 1
Si Si5 1 0.8110 0.6754 0.7450 1
O O6 1 0.1062 0.7815 0.9335 1
O O7 1 0.1888 0.1295 0.3797 1
O O8 1 0.1921 0.6208 0.3680 1
O O9 1 0.3984 0.0754 0.7365 1
O O10 1 0.4738 0.3571 0.1551 1
O O11 1 0.5317 0.6439 0.8257 1
O O12 1 0.6012 0.9311 0.2402 1
O O13 1 0.8012 0.3744 0.6038 1
O O14 1 0.8061 0.8667 0.5952 1
O O15 1 0.9082 0.2015 0.0261 1
] | 2.893 | 0.069 | 0.5396 | 0.0698 |
MP | Ag6Te4W3O20 | data_[Ag24Te16W12O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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 [C2/c]
_cell_length_a [30.2894]
_cell_length_b [6.8223]
_cell_length_c [9.7124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ag6Te4W3O20]
_chemical_formula_sum '[Ag24 Te16 W12 O80]'
_cell_volume [2006.1904]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0302 0.3945 0.9070 1
Ag Ag1 8 0.1065 0.3529 0.2051 1
Ag Ag2 8 0.1837 0.3289 0.4913 1
Te Te3 8 0.0795 0.1424 0.5380 1
Te Te4 8 0.2292 0.1322 0.1442 1
W W5 8 0.1658 0.1877 0.8463 1
W W6 4 0.0000 0.0629 0.2500 1
O O7 8 0.0289 0.1931 0.6491 1
O O8 8 0.0336 0.2281 0.1521 1
O O9 8 0.0466 0.0059 0.3899 1
O O10 8 0.0830 0.3865 0.4506 1
O O11 8 0.1256 0.3090 0.7313 1
O O12 8 0.1477 0.0675 0.3411 1
O O13 8 0.1505 0.2595 0.0196 1
O O14 8 0.2082 0.1324 0.6766 1
O O15 8 0.2093 0.4428 0.8388 1
O O16 8 0.2281 0.0867 0.9471 1
] | 2.468 | 0.045 | 0.5026 | 0.0501 |
MP | Ca5Dy3Ti5Mn3O24 | data_[Ca5Dy3Ti5Mn3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Dy 1.2200 1.7500 1.1310
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3834]
_cell_length_b [5.6160]
_cell_length_c [15.2722]
_cell_angle_alpha [90.1232]
_cell_angle_beta [90.1680]
_cell_angle_gamma [90.3573]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca5Dy3Ti5Mn3O24]
_chemical_formula_sum '[Ca5 Dy3 Ti5 Mn3 O24]'
_cell_volume [461.7138]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0126 0.0579 0.1283 1
Ca Ca1 1 0.0126 0.0509 0.6236 1
Ca Ca2 1 0.4904 0.5530 0.6236 1
Ca Ca3 1 0.5109 0.4547 0.8726 1
Ca Ca4 1 0.9916 0.9544 0.8724 1
Dy Dy5 1 0.4853 0.5692 0.1293 1
Dy Dy6 1 0.5171 0.4293 0.3739 1
Dy Dy7 1 0.9795 0.9286 0.3743 1
Ti Ti8 1 0.0077 0.4957 0.5004 1
Ti Ti9 1 0.0113 0.5042 0.7480 1
Ti Ti10 1 0.5063 0.0229 0.0013 1
Ti Ti11 1 0.5133 0.9989 0.7490 1
Ti Ti12 1 0.9927 0.5174 0.0012 1
Mn Mn13 1 0.0022 0.4954 0.2500 1
Mn Mn14 1 0.4931 0.9942 0.4996 1
Mn Mn15 1 0.4965 0.0003 0.2505 1
O O16 1 0.0784 0.5211 0.8762 1
O O17 1 0.1090 0.5317 0.3745 1
O O18 1 0.1854 0.7991 0.5205 1
O O19 1 0.2030 0.7873 0.7287 1
O O20 1 0.2095 0.7815 0.0266 1
O O21 1 0.2116 0.8069 0.2255 1
O O22 1 0.2858 0.2918 0.7292 1
O O23 1 0.2957 0.3167 0.5201 1
O O24 1 0.3031 0.3182 0.2270 1
O O25 1 0.3051 0.2957 0.0277 1
O O26 1 0.3902 0.0298 0.3779 1
O O27 1 0.4163 0.0219 0.8767 1
O O28 1 0.5802 0.9741 0.6247 1
O O29 1 0.5917 0.9659 0.1225 1
O O30 1 0.7055 0.7139 0.7716 1
O O31 1 0.7064 0.7005 0.9806 1
O O32 1 0.7075 0.6844 0.2755 1
O O33 1 0.7121 0.6883 0.4669 1
O O34 1 0.7843 0.2094 0.7717 1
O O35 1 0.7894 0.1865 0.2802 1
O O36 1 0.7969 0.2018 0.9781 1
O O37 1 0.8012 0.2026 0.4701 1
O O38 1 0.8959 0.4707 0.1239 1
O O39 1 0.9126 0.4729 0.6251 1
] | 0.565 | 0.02 | 0.222 | 0.0264 |
MP | Na6Cd(SnS3)4 | data_[Na12Cd2Sn8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5614]
_cell_length_b [11.5669]
_cell_length_c [6.6570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na6Cd(SnS3)4]
_chemical_formula_sum '[Na12 Cd2 Sn8 S24]'
_cell_volume [1029.9160]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2488 0.3405 0.2475 1
Na Na1 4 0.2474 0.5000 0.7521 1
Cd Cd2 2 0.0000 0.0000 0.5000 1
Sn Sn3 4 0.0000 0.1739 0.0000 1
Sn Sn4 4 0.0000 0.3388 0.5000 1
S S5 8 0.1096 0.1748 0.3609 1
S S6 8 0.1106 0.3190 0.8531 1
S S7 4 0.1069 0.0000 0.8875 1
S S8 4 0.1117 0.5000 0.3943 1
] | 1.295 | 0.018 | 0.364 | 0.0243 |
MP | Ga5(PS)3 | data_[Ga5P3S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.8312]
_cell_length_b [11.4768]
_cell_length_c [5.5011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ga5(PS)3]
_chemical_formula_sum '[Ga5 P3 S3]'
_cell_volume [241.8849]
_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
[
Ga Ga0 2 0.0000 0.1589 0.9987 1
Ga Ga1 2 0.5000 0.3310 0.4950 1
Ga Ga2 1 0.0000 0.5000 0.9929 1
P P3 2 0.0000 0.3285 0.7475 1
P P4 1 0.5000 0.5000 0.2466 1
S S5 2 0.5000 0.1634 0.2564 1
S S6 1 0.0000 0.0000 0.7653 1
] | 1.343 | 0.006 | 0.3712 | 0.0101 |
MP | Tl2SnHgSe4 | data_[Tl4Sn2Hg2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.2622]
_cell_length_b [8.2622]
_cell_length_c [7.0726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Tl2SnHgSe4]
_chemical_formula_sum '[Tl4 Sn2 Hg2 Se8]'
_cell_volume [482.8055]
_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
[
Tl Tl0 4 0.0000 0.5000 0.0000 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.0000 0.5000 1
Se Se3 8 0.1717 0.1717 0.7694 1
] | 0.57 | 0.003 | 0.2233 | 0.0058 |
MP | Ba8Sn4S15 | data_[Ba64Sn32S120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [29.1310]
_cell_length_b [8.6696]
_cell_length_c [25.7475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Ba8Sn4S15]
_chemical_formula_sum '[Ba64 Sn32 S120]'
_cell_volume [6502.6043]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0138 0.1531 0.5401 1
Ba Ba1 4 0.0191 0.5540 0.3983 1
Ba Ba2 4 0.0203 0.0666 0.2283 1
Ba Ba3 4 0.0234 0.3541 0.0776 1
Ba Ba4 4 0.1067 0.7465 0.1646 1
Ba Ba5 4 0.1182 0.7938 0.8186 1
Ba Ba6 4 0.1251 0.4228 0.6322 1
Ba Ba7 4 0.1271 0.2913 0.8181 1
Ba Ba8 4 0.1307 0.9457 0.9995 1
Ba Ba9 4 0.1317 0.9097 0.3460 1
Ba Ba10 4 0.1372 0.3957 0.2856 1
Ba Ba11 4 0.1385 0.7520 0.5033 1
Ba Ba12 4 0.2232 0.5650 0.0847 1
Ba Ba13 4 0.2259 0.0848 0.5497 1
Ba Ba14 4 0.2429 0.4483 0.4159 1
Ba Ba15 4 0.2471 0.9497 0.2177 1
Sn Sn16 4 0.0042 0.0605 0.3875 1
Sn Sn17 4 0.0065 0.5674 0.2349 1
Sn Sn18 4 0.1194 0.3284 0.4678 1
Sn Sn19 4 0.1224 0.9122 0.6501 1
Sn Sn20 4 0.1256 0.4281 0.9781 1
Sn Sn21 4 0.1428 0.1644 0.1374 1
Sn Sn22 4 0.2377 0.4321 0.7302 1
Sn Sn23 4 0.2428 0.9205 0.9022 1
S S24 4 0.0219 0.2647 0.6674 1
S S25 4 0.0421 0.0591 0.8214 1
S S26 4 0.0421 0.7657 0.9379 1
S S27 4 0.0442 0.5320 0.7994 1
S S28 4 0.0497 0.8960 0.4440 1
S S29 4 0.0579 0.7431 0.6603 1
S S30 4 0.0592 0.4916 0.5230 1
S S31 4 0.0611 0.2066 0.3398 1
S S32 4 0.0614 0.3964 0.1924 1
S S33 4 0.0625 0.2579 0.9632 1
S S34 4 0.0645 0.0284 0.1032 1
S S35 4 0.0650 0.7103 0.2829 1
S S36 4 0.1060 0.6034 0.0497 1
S S37 4 0.1147 0.0795 0.5741 1
S S38 4 0.1342 0.5506 0.4001 1
S S39 4 0.1367 0.0485 0.2308 1
S S40 4 0.1447 0.0410 0.7287 1
S S41 4 0.1531 0.5509 0.9004 1
S S42 4 0.1639 0.5492 0.7411 1
S S43 4 0.1689 0.0374 0.8899 1
S S44 4 0.1852 0.4270 0.5251 1
S S45 4 0.1887 0.7711 0.6170 1
S S46 4 0.1888 0.9271 0.1074 1
S S47 4 0.1912 0.2860 0.0106 1
S S48 4 0.1938 0.0913 0.4264 1
S S49 4 0.1990 0.6050 0.2087 1
S S50 4 0.2331 0.2801 0.6513 1
S S51 4 0.2359 0.7623 0.3299 1
S S52 4 0.2416 0.7758 0.9837 1
S S53 4 0.2435 0.2670 0.3019 1
] | 2.055 | 0.0 | 0.4612 | 0.0 |
MP | BaAl2O6 | data_[Ba8Al16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.5685]
_cell_length_b [11.3971]
_cell_length_c [13.0184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BaAl2O6]
_chemical_formula_sum '[Ba8 Al16 O48]'
_cell_volume [1122.9551]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0874 0.1384 0.8457 1
Al Al1 8 0.1491 0.1106 0.5285 1
Al Al2 8 0.2024 0.6241 0.1125 1
O O3 8 0.0011 0.5846 0.8646 1
O O4 8 0.0319 0.1089 0.4111 1
O O5 8 0.1960 0.0082 0.0299 1
O O6 8 0.2222 0.7309 0.2136 1
O O7 8 0.2438 0.2496 0.0329 1
O O8 8 0.2472 0.5069 0.6941 1
] | 0.731 | 0.35 | 0.2612 | 0.2325 |
MP | Na2Sr3P4 | data_[Na8Sr12P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0113]
_cell_length_b [7.3755]
_cell_length_c [17.2648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Sr3P4]
_chemical_formula_sum '[Na8 Sr12 P16]'
_cell_volume [903.8453]
_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 0.0572 0.1840 0.3746 1
Na Na1 4 0.2589 0.1364 0.7497 1
Sr Sr2 4 0.1864 0.6842 0.3727 1
Sr Sr3 4 0.2933 0.0372 0.1021 1
Sr Sr4 4 0.4077 0.5368 0.1021 1
P P5 4 0.0062 0.1332 0.5349 1
P P6 4 0.1709 0.5206 0.7494 1
P P7 4 0.3686 0.7433 0.7507 1
P P8 4 0.4373 0.1350 0.9649 1
] | 0.932 | 0.0 | 0.3022 | 0.0 |
MP | Li2VP2O7 | data_[Li4V2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0396]
_cell_length_b [6.9701]
_cell_length_c [8.4159]
_cell_angle_alpha [67.0142]
_cell_angle_beta [87.9193]
_cell_angle_gamma [88.1178]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2VP2O7]
_chemical_formula_sum '[Li4 V2 P4 O14]'
_cell_volume [271.9154]
_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 0.2289 0.7989 0.5604 1
Li Li1 2 0.2887 0.8345 0.0017 1
V V2 2 0.2441 0.2230 0.7231 1
P P3 2 0.2217 0.1155 0.1794 1
P P4 2 0.2796 0.4497 0.3063 1
O O5 2 0.0794 0.9154 0.7811 1
O O6 2 0.1268 0.6558 0.2200 1
O O7 2 0.1377 0.2913 0.4655 1
O O8 2 0.2851 0.3491 0.1603 1
O O9 2 0.3027 0.1243 0.9993 1
O O10 2 0.3940 0.9588 0.3208 1
O O11 2 0.4278 0.5214 0.6670 1
] | 3.14 | 0.036 | 0.5591 | 0.042 |
MP | Li2V(PO4)2 | data_[Li4V2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0467]
_cell_length_b [8.3425]
_cell_length_c [7.0040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2V(PO4)2]
_chemical_formula_sum '[Li4 V2 P4 O16]'
_cell_volume [291.8679]
_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 0.2499 0.4883 0.2497 1
Li Li1 2 0.2643 0.1485 0.8907 1
V V2 2 0.2411 0.5015 0.7376 1
P P3 2 0.2053 0.8224 0.0221 1
P P4 2 0.3125 0.1802 0.4795 1
O O5 2 0.0183 0.1144 0.4163 1
O O6 2 0.0303 0.8356 0.1889 1
O O7 2 0.1044 0.9291 0.8536 1
O O8 2 0.2045 0.6398 0.9704 1
O O9 2 0.2861 0.3644 0.5048 1
O O10 2 0.4371 0.1040 0.6651 1
O O11 2 0.4623 0.1464 0.3040 1
O O12 2 0.4930 0.3677 0.9046 1
] | 1.487 | 0.044 | 0.3919 | 0.0492 |
MP | LiCoCSO7 | data_[Li2Co2C2S2O14]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1326]
_cell_length_b [6.4653]
_cell_length_c [8.8220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiCoCSO7]
_chemical_formula_sum '[Li2 Co2 C2 S2 O14]'
_cell_volume [292.1882]
_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 0.2208 0.4881 0.7999 1
Co Co1 2 0.2163 0.7336 0.3450 1
C C2 2 0.2722 0.7591 0.0703 1
S S3 2 0.2706 0.2480 0.4253 1
O O4 2 0.0445 0.7670 0.1292 1
O O5 2 0.1493 0.2652 0.5735 1
O O6 2 0.1695 0.0677 0.3366 1
O O7 2 0.2109 0.4332 0.3289 1
O O8 2 0.3039 0.7218 0.9339 1
O O9 2 0.4399 0.7336 0.5446 1
O O10 2 0.4647 0.7847 0.1746 1
] | 0.696 | 0.062 | 0.2534 | 0.0643 |
MP | FeBN3O3F4 | data_[Fe4B4N12O12F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1942]
_cell_length_b [7.5039]
_cell_length_c [12.9434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.4092]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeBN3O3F4]
_chemical_formula_sum '[Fe4 B4 N12 O12 F16]'
_cell_volume [709.3233]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2657 0.6954 0.4717 1
B B1 4 0.3469 0.2147 0.2717 1
N N2 4 0.1211 0.5272 0.4309 1
N N3 4 0.1599 0.6089 0.9455 1
N N4 4 0.3239 0.6849 0.3719 1
O O5 4 0.0005 0.0741 0.8754 1
O O6 4 0.0598 0.0103 0.3962 1
O O7 4 0.3177 0.6762 0.2797 1
F F8 4 0.2432 0.2401 0.6406 1
F F9 4 0.2544 0.2478 0.8241 1
F F10 4 0.4108 0.0412 0.2967 1
F F11 4 0.4866 0.6660 0.6576 1
] | 1.989 | 0.438 | 0.4539 | 0.2708 |
MP | Li2Fe(SiO3)2 | data_[Li12Fe6Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.2843]
_cell_length_b [7.1889]
_cell_length_c [9.8905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li2Fe(SiO3)2]
_chemical_formula_sum '[Li12 Fe6 Si12 O36]'
_cell_volume [731.2357]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2289 0.2904 0.4581 1
Li Li1 4 0.2321 0.2177 0.0351 1
Li Li2 2 0.0000 0.7726 0.7677 1
Li Li3 2 0.0000 0.7883 0.2440 1
Fe Fe4 2 0.0000 0.2502 0.2463 1
Fe Fe5 2 0.0000 0.5182 0.4682 1
Fe Fe6 2 0.0000 0.9837 0.0217 1
Si Si7 4 0.2250 0.4766 0.7425 1
Si Si8 4 0.2255 0.0256 0.7534 1
Si Si9 2 0.0000 0.5161 0.9657 1
Si Si10 2 0.0000 0.9844 0.5300 1
O O11 4 0.1212 0.5576 0.8573 1
O O12 4 0.1232 0.9469 0.6365 1
O O13 4 0.1355 0.0437 0.1941 1
O O14 4 0.1391 0.4435 0.3020 1
O O15 4 0.1754 0.9507 0.8996 1
O O16 4 0.1811 0.5373 0.5910 1
O O17 4 0.2236 0.2509 0.7568 1
O O18 2 0.0000 0.1922 0.4685 1
O O19 2 0.0000 0.3058 0.0250 1
O O20 2 0.0000 0.6937 0.0657 1
O O21 2 0.0000 0.8060 0.4314 1
] | 2.624 | 0.088 | 0.5168 | 0.0842 |
MP | Ba9Sc2(SiO4)6 | data_[Ba27Sc6Si18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.9998]
_cell_length_b [9.9998]
_cell_length_c [22.2347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba9Sc2(SiO4)6]
_chemical_formula_sum '[Ba27 Sc6 Si18 O72]'
_cell_volume [1925.5093]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 18 0.0046 0.3105 0.5581 1
Ba Ba1 6 0.0000 0.0000 0.3366 1
Ba Ba2 3 0.0000 0.0000 0.0000 1
Sc Sc3 6 0.0000 0.0000 0.1648 1
Si Si4 18 0.0055 0.3594 0.4097 1
O O5 18 0.0049 0.1993 0.4263 1
O O6 18 0.0092 0.1770 0.7812 1
O O7 18 0.0102 0.8333 0.8941 1
O O8 18 0.0242 0.4105 0.3398 1
] | 4.342 | 0.007 | 0.638 | 0.0115 |
MP | BaLi2Mg(PO4)2 | data_[Ba1Li2Mg1P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.1008]
_cell_length_b [5.1008]
_cell_length_c [7.1963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaLi2Mg(PO4)2]
_chemical_formula_sum '[Ba1 Li2 Mg1 P2 O8]'
_cell_volume [162.1493]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
Li Li1 2 0.3333 0.6667 0.7690 1
Mg Mg2 1 0.0000 0.0000 0.0000 1
P P3 2 0.3333 0.6667 0.2488 1
O O4 6 0.0642 0.3598 0.1787 1
O O5 2 0.3333 0.6667 0.4641 1
] | 5.638 | 0.009 | 0.7033 | 0.014 |
MP | NaFeP2(O3F)2 | data_[Na4Fe4P8O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5529]
_cell_length_b [14.4080]
_cell_length_c [6.5668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaFeP2(O3F)2]
_chemical_formula_sum '[Na4 Fe4 P8 O24 F8]'
_cell_volume [616.5391]
_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 0.3101 0.5765 0.4956 1
Fe Fe1 4 0.2707 0.1089 0.6351 1
P P2 4 0.2292 0.1554 0.1311 1
P P3 4 0.2450 0.6064 0.9806 1
O O4 4 0.0346 0.6170 0.8616 1
O O5 4 0.2534 0.1016 0.3307 1
O O6 4 0.2596 0.5323 0.1494 1
O O7 4 0.3019 0.2453 0.6438 1
O O8 4 0.3102 0.0981 0.9591 1
O O9 4 0.4138 0.6010 0.8377 1
F F10 4 0.0135 0.6607 0.4303 1
F F11 4 0.2870 0.6998 0.1076 1
] | 1.864 | 0.0 | 0.4397 | 0.0 |
MP | NaV3H6(SO7)2 | data_[Na3V9H18S6O42]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4132]
_cell_length_b [7.4132]
_cell_length_c [17.1071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaV3H6(SO7)2]
_chemical_formula_sum '[Na3 V9 H18 S6 O42]'
_cell_volume [814.1838]
_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
[
Na Na0 3 -0.0000 -0.0000 0.0000 1
V V1 9 0.0000 0.5000 0.5000 1
H H2 18 0.0569 0.5285 0.2280 1
S S3 6 0.0000 0.0000 0.3099 1
O O4 18 0.0796 0.5398 0.7984 1
O O5 18 0.1099 0.2197 0.7189 1
O O6 6 0.0000 0.0000 0.3962 1
] | 2.147 | 0.0 | 0.4709 | 0.0 |
MP | LiFeP2O7 | data_[Li4Fe4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.1433]
_cell_length_b [5.1613]
_cell_length_c [13.6674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiFeP2O7]
_chemical_formula_sum '[Li4 Fe4 P8 O28]'
_cell_volume [539.7267]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0248 0.0770 0.6640 1
Li Li1 2 0.5712 0.4928 0.3254 1
Fe Fe2 2 0.2712 0.0148 0.3666 1
Fe Fe3 2 0.7308 0.4934 0.6445 1
P P4 2 0.1791 0.4574 0.2003 1
P P5 2 0.3035 0.4791 0.0200 1
P P6 2 0.6994 0.0144 0.9810 1
P P7 2 0.8222 0.0152 0.8038 1
O O8 2 0.0080 0.0323 0.8018 1
O O9 2 0.1658 0.4910 0.5807 1
O O10 2 0.2312 0.3400 0.4271 1
O O11 2 0.2364 0.1731 0.2236 1
O O12 2 0.2978 0.1948 0.9870 1
O O13 2 0.3054 0.3465 0.7713 1
O O14 2 0.4803 0.4430 0.5969 1
O O15 2 0.5293 0.0987 0.4046 1
O O16 2 0.6931 0.3049 0.0035 1
O O17 2 0.7195 0.2188 0.2436 1
O O18 2 0.7243 0.2725 0.7714 1
O O19 2 0.7776 0.1438 0.5810 1
O O20 2 0.8443 0.0269 0.4249 1
O O21 2 0.9894 0.4999 0.1918 1
] | 2.491 | 0.045 | 0.5047 | 0.0501 |
MP | Pb2O3 | data_[Pb4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.5739]
_cell_length_b [7.4245]
_cell_length_c [5.7704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Pb2O3]
_chemical_formula_sum '[Pb4 O6]'
_cell_volume [153.1117]
_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
[
Pb Pb0 2 0.0000 0.1013 0.1676 1
Pb Pb1 2 0.0000 0.3852 0.6430 1
O O2 2 0.0000 0.4090 0.2109 1
O O3 2 0.0000 0.8531 0.4239 1
O O4 2 0.0000 0.8604 0.9206 1
] | 0.135 | 0.087 | 0.0808 | 0.0835 |
MP | BaZnTeCl2O3 | data_[Ba8Zn8Te8Cl16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
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 [Pnma]
_cell_length_a [12.5213]
_cell_length_b [5.7223]
_cell_length_c [19.8199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaZnTeCl2O3]
_chemical_formula_sum '[Ba8 Zn8 Te8 Cl16 O24]'
_cell_volume [1420.1089]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0571 0.7500 0.2896 1
Ba Ba1 4 0.1674 0.7500 0.8301 1
Zn Zn2 4 0.0138 0.7500 0.0936 1
Zn Zn3 4 0.0702 0.2500 0.4275 1
Te Te4 4 0.1401 0.2500 0.1607 1
Te Te5 4 0.2254 0.7500 0.4511 1
Cl Cl6 4 0.0594 0.7500 0.6548 1
Cl Cl7 4 0.0602 0.2500 0.5403 1
Cl Cl8 4 0.1244 0.7500 0.0048 1
Cl Cl9 4 0.1941 0.2500 0.7407 1
O O10 8 0.0356 0.0064 0.1612 1
O O11 8 0.1697 0.5071 0.3958 1
O O12 4 0.1418 0.2500 0.9073 1
O O13 4 0.1608 0.2500 0.2532 1
] | 3.793 | 0.003 | 0.6047 | 0.0058 |
MP | BaNb4(FeO7)2 | data_[Ba4Nb16Fe8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7735]
_cell_length_b [11.4550]
_cell_length_c [10.9588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaNb4(FeO7)2]
_chemical_formula_sum '[Ba4 Nb16 Fe8 O56]'
_cell_volume [1455.7510]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2500 0.2500 0.5000 1
Nb Nb1 8 0.0597 0.1871 0.0555 1
Nb Nb2 8 0.2123 0.4569 0.7895 1
Fe Fe3 4 0.0000 0.0492 0.7500 1
Fe Fe4 4 0.0000 0.5000 0.0000 1
O O5 8 0.0118 0.3377 0.0684 1
O O6 8 0.0482 0.0954 0.3816 1
O O7 8 0.0527 0.1564 0.8888 1
O O8 8 0.1143 0.4301 0.6402 1
O O9 8 0.1400 0.4974 0.4167 1
O O10 8 0.1639 0.0589 0.7091 1
O O11 8 0.2113 0.1883 0.1624 1
] | 0.494 | 0.161 | 0.2034 | 0.133 |
MP | KCd6H4C12ClO26 | data_[K1Cd6H4C12Cl1O26]
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
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.3609]
_cell_length_b [9.4142]
_cell_length_c [10.3805]
_cell_angle_alpha [63.4193]
_cell_angle_beta [63.7511]
_cell_angle_gamma [60.6800]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCd6H4C12ClO26]
_chemical_formula_sum '[K1 Cd6 H4 C12 Cl1 O26]'
_cell_volume [683.4633]
_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 0.9939 0.0016 0.0003 1
Cd Cd1 1 0.2132 0.3459 0.7210 1
Cd Cd2 1 0.2764 0.7871 0.2714 1
Cd Cd3 1 0.3493 0.7168 0.7314 1
Cd Cd4 1 0.6422 0.2935 0.2752 1
Cd Cd5 1 0.6969 0.2082 0.7279 1
Cd Cd6 1 0.8007 0.6310 0.2701 1
H H7 1 0.0616 0.1090 0.6992 1
H H8 1 0.1421 0.1049 0.7016 1
H H9 1 0.8588 0.9329 0.3020 1
H H10 1 0.9454 0.8646 0.2992 1
C C11 1 0.0369 0.9547 0.5701 1
C C12 1 0.0459 0.5730 0.9534 1
C C13 1 0.0497 0.5557 0.4325 1
C C14 1 0.4247 0.5727 0.0405 1
C C15 1 0.4283 0.0227 0.9712 1
C C16 1 0.4450 0.0442 0.5619 1
C C17 1 0.5595 0.9557 0.4354 1
C C18 1 0.5643 0.4296 0.9640 1
C C19 1 0.5727 0.9504 0.0458 1
C C20 1 0.9425 0.4479 0.5631 1
C C21 1 0.9557 0.0532 0.4372 1
C C22 1 0.9772 0.4235 0.0257 1
Cl Cl23 1 0.4552 0.5640 0.4981 1
O O24 1 0.0340 0.3166 0.9572 1
O O25 1 0.0356 0.6102 0.3019 1
O O26 1 0.0523 0.0366 0.3091 1
O O27 1 0.1442 0.5873 0.4669 1
O O28 1 0.1609 0.5732 0.8264 1
O O29 1 0.1950 0.8622 0.5394 1
O O30 1 0.3047 0.9715 0.0389 1
O O31 1 0.3174 0.6944 0.9746 1
O O32 1 0.3904 0.9542 0.6930 1
O O33 1 0.4098 0.2034 0.5253 1
O O34 1 0.4310 0.5547 0.1682 1
O O35 1 0.4453 0.1320 0.8423 1
O O36 1 0.4558 0.4024 0.6381 1
O O37 1 0.5566 0.4459 0.8377 1
O O38 1 0.5589 0.8348 0.1728 1
O O39 1 0.5893 0.7983 0.4715 1
O O40 1 0.6030 0.5070 0.3615 1
O O41 1 0.6160 0.0467 0.3055 1
O O42 1 0.6727 0.3095 0.0303 1
O O43 1 0.6915 0.0077 0.9770 1
O O44 1 0.7968 0.1438 0.4676 1
O O45 1 0.8457 0.4181 0.5303 1
O O46 1 0.8656 0.4204 0.1533 1
O O47 1 0.9439 0.9740 0.6984 1
O O48 1 0.9592 0.3979 0.6920 1
O O49 1 0.9871 0.6789 0.0228 1
] | 2.816 | 0.268 | 0.5333 | 0.1928 |
MP | SNF | data_[S18N18F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.5242]
_cell_length_b [10.5242]
_cell_length_c [9.8884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [SNF]
_chemical_formula_sum '[S18 N18 F18]'
_cell_volume [948.4871]
_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
[
S S0 18 0.0302 0.8616 0.6909 1
N N1 18 0.0281 0.8692 0.3307 1
F F2 18 0.0314 0.8420 0.8585 1
] | 4.044 | 0.238 | 0.6204 | 0.177 |
MP | Co(C2O3)2 | data_[Co4C16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5364]
_cell_length_b [6.9522]
_cell_length_c [7.1795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co(C2O3)2]
_chemical_formula_sum '[Co4 C16 O24]'
_cell_volume [576.2590]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2500 0.2500 0.0000 1
C C1 8 0.0431 0.1194 0.3412 1
C C2 8 0.1428 0.1059 0.5590 1
O O3 8 0.1352 0.3479 0.0149 1
O O4 8 0.1370 0.2168 0.6951 1
O O5 8 0.2285 0.0036 0.1094 1
] | 0.54 | 0.979 | 0.2156 | 0.4486 |
MP | Ca5Si2C2O13 | data_[Ca20Si8C8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6287]
_cell_length_b [10.3775]
_cell_length_c [15.3182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2312]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca5Si2C2O13]
_chemical_formula_sum '[Ca20 Si8 C8 O52]'
_cell_volume [1170.0962]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0448 0.5892 0.1263 1
Ca Ca1 4 0.0900 0.2118 0.1762 1
Ca Ca2 4 0.2506 0.0054 0.9964 1
Ca Ca3 4 0.3918 0.7097 0.3194 1
Ca Ca4 4 0.4406 0.0797 0.3606 1
Si Si5 4 0.1376 0.5789 0.7013 1
Si Si6 4 0.4306 0.0840 0.7966 1
C C7 4 0.1800 0.6948 0.9763 1
C C8 4 0.3402 0.1893 0.5309 1
O O9 4 0.0396 0.6237 0.9397 1
O O10 4 0.0553 0.5244 0.5990 1
O O11 4 0.0864 0.7249 0.7257 1
O O12 4 0.1150 0.0322 0.2735 1
O O13 4 0.2140 0.7057 0.4299 1
O O14 4 0.2509 0.1600 0.4501 1
O O15 4 0.2759 0.6733 0.0572 1
O O16 4 0.2986 0.2078 0.0713 1
O O17 4 0.3234 0.5262 0.2244 1
O O18 4 0.3654 0.5837 0.7256 1
O O19 4 0.3673 0.2333 0.7719 1
O O20 4 0.4478 0.0296 0.8984 1
O O21 4 0.4788 0.1218 0.5739 1
] | 4.905 | 0.005 | 0.6683 | 0.0088 |
MP | InBN2 | data_[In2B2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4586]
_cell_length_b [3.4586]
_cell_length_c [9.8899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [InBN2]
_chemical_formula_sum '[In2 B2 N4]'
_cell_volume [102.4555]
_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 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.7500 1
N N2 4 0.3333 0.6667 0.6143 1
] | 1.775 | 0.321 | 0.4291 | 0.2189 |
MP | NaMoAsO6 | data_[Na8Mo8As8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [15.0496]
_cell_length_b [6.6570]
_cell_length_c [10.2909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [NaMoAsO6]
_chemical_formula_sum '[Na8 Mo8 As8 O48]'
_cell_volume [1030.9956]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0645 0.2371 0.3103 1
Na Na1 4 0.1824 0.7297 0.3352 1
Mo Mo2 4 0.0997 0.4881 0.6466 1
Mo Mo3 4 0.1502 0.9909 0.0013 1
As As4 4 0.1055 0.4945 0.9838 1
As As5 4 0.1441 0.9868 0.6627 1
O O6 4 0.0422 0.5002 0.8469 1
O O7 4 0.0446 0.9736 0.9333 1
O O8 4 0.0461 0.4995 0.1256 1
O O9 4 0.0694 0.7884 0.6571 1
O O10 4 0.0758 0.1971 0.6652 1
O O11 4 0.1225 0.4837 0.4800 1
O O12 4 0.1275 0.9851 0.1679 1
O O13 4 0.1730 0.2833 0.9859 1
O O14 4 0.1806 0.6923 0.9880 1
O O15 4 0.2034 0.9866 0.5208 1
O O16 4 0.2052 0.5109 0.7144 1
O O17 4 0.2072 0.9807 0.7997 1
] | 2.699 | 0.0 | 0.5233 | 0.0 |
MP | K3GaSe3 | data_[K12Ga4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1775]
_cell_length_b [13.1929]
_cell_length_c [10.6619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.6943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3GaSe3]
_chemical_formula_sum '[K12 Ga4 Se12]'
_cell_volume [910.1790]
_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 0.1314 0.6898 0.9167 1
K K1 4 0.3392 0.0908 0.6043 1
K K2 4 0.3752 0.1229 0.0258 1
Ga Ga3 4 0.0666 0.0611 0.1648 1
Se Se4 4 0.1283 0.5480 0.2349 1
Se Se5 4 0.1595 0.6086 0.6247 1
Se Se6 4 0.3512 0.1795 0.3130 1
] | 2.444 | 0.0 | 0.5003 | 0.0 |
MP | Li8HfO6 | data_[Li16Hf2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [5.7235]
_cell_length_b [5.7235]
_cell_length_c [10.9114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Li8HfO6]
_chemical_formula_sum '[Li16 Hf2 O12]'
_cell_volume [309.5529]
_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 6 0.0000 0.3221 0.2685 1
Li Li1 6 0.0000 0.4093 0.6273 1
Li Li2 4 0.3333 0.6667 0.4073 1
Hf Hf3 2 0.0000 0.0000 0.4956 1
O O4 6 0.0000 0.3294 0.4485 1
O O5 4 0.3333 0.6667 0.2129 1
O O6 2 0.0000 0.0000 0.1767 1
] | 3.9 | 0.063 | 0.6115 | 0.0651 |
MP | Li7Mn16O32 | data_[Li7Mn16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3900]
_cell_length_b [8.5467]
_cell_length_c [10.1748]
_cell_angle_alpha [114.5115]
_cell_angle_beta [114.1450]
_cell_angle_gamma [90.0591]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Mn16O32]
_chemical_formula_sum '[Li7 Mn16 O32]'
_cell_volume [592.8230]
_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 0.0697 0.5703 0.3761 1
Li Li1 1 0.1829 0.1834 0.1291 1
Li Li2 1 0.3129 0.3137 0.8727 1
Li Li3 1 0.4314 0.9359 0.6239 1
Li Li4 1 0.6857 0.6842 0.1289 1
Li Li5 1 0.8165 0.8171 0.8738 1
Li Li6 1 0.9357 0.4307 0.6223 1
Mn Mn7 1 0.0034 0.9930 0.4990 1
Mn Mn8 1 0.1239 0.8709 0.2502 1
Mn Mn9 1 0.1317 0.8806 0.7549 1
Mn Mn10 1 0.2526 0.2458 0.5011 1
Mn Mn11 1 0.2548 0.7543 0.0059 1
Mn Mn12 1 0.3683 0.6248 0.2521 1
Mn Mn13 1 0.3780 0.6277 0.7561 1
Mn Mn14 1 0.4906 0.5059 0.5009 1
Mn Mn15 1 0.5031 0.0069 0.0034 1
Mn Mn16 1 0.6217 0.3685 0.7429 1
Mn Mn17 1 0.6263 0.3778 0.2507 1
Mn Mn18 1 0.7489 0.7511 0.5001 1
Mn Mn19 1 0.7511 0.2475 0.9961 1
Mn Mn20 1 0.8735 0.1217 0.7437 1
Mn Mn21 1 0.8772 0.1267 0.2500 1
Mn Mn22 1 0.9972 0.4976 0.9943 1
O O23 1 0.0079 0.2187 0.4878 1
O O24 1 0.0149 0.7797 0.5208 1
O O25 1 0.0294 0.7607 0.0153 1
O O26 1 0.0965 0.1234 0.7340 1
O O27 1 0.1181 0.1053 0.2626 1
O O28 1 0.1260 0.6322 0.2298 1
O O29 1 0.1523 0.6360 0.7744 1
O O30 1 0.2238 0.9851 0.4813 1
O O31 1 0.2476 0.5278 0.0147 1
O O32 1 0.2658 0.9807 0.9967 1
O O33 1 0.2737 0.5104 0.5221 1
O O34 1 0.3517 0.8482 0.2400 1
O O35 1 0.3715 0.4059 0.2675 1
O O36 1 0.3735 0.8900 0.7745 1
O O37 1 0.3923 0.3633 0.7363 1
O O38 1 0.4837 0.7240 0.4840 1
O O39 1 0.4858 0.7694 0.9957 1
O O40 1 0.4927 0.2831 0.5124 1
O O41 1 0.5212 0.2393 0.0087 1
O O42 1 0.6023 0.6130 0.2583 1
O O43 1 0.6102 0.5990 0.7402 1
O O44 1 0.6404 0.1437 0.2372 1
O O45 1 0.6429 0.1427 0.7536 1
O O46 1 0.7222 0.5149 0.4915 1
O O47 1 0.7372 0.0229 0.0055 1
O O48 1 0.7505 0.4684 0.9797 1
O O49 1 0.7770 0.9853 0.5107 1
O O50 1 0.8643 0.3609 0.7583 1
O O51 1 0.8675 0.3639 0.2217 1
O O52 1 0.8858 0.8923 0.7404 1
O O53 1 0.9018 0.8750 0.2642 1
O O54 1 0.9702 0.2363 0.9768 1
] | 0.292 | 0.019 | 0.142 | 0.0254 |
MP | K2SbPO6 | data_[K8Sb4P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5766]
_cell_length_b [5.9860]
_cell_length_c [11.2544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2SbPO6]
_chemical_formula_sum '[K8 Sb4 P4 O24]'
_cell_volume [645.1678]
_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 0.1177 0.2500 0.6603 1
K K1 4 0.1704 0.2500 0.3075 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
P P3 4 0.1967 0.7500 0.4910 1
O O4 8 0.2110 0.0351 0.0273 1
O O5 4 0.0003 0.2500 0.8824 1
O O6 4 0.0343 0.7500 0.8830 1
O O7 4 0.0702 0.7500 0.5722 1
O O8 4 0.1697 0.7500 0.3579 1
] | 2.634 | 0.0 | 0.5177 | 0.0 |
MP | Ni(BiO3)2 | data_[Ni2Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.9209]
_cell_length_b [4.9209]
_cell_length_c [9.8921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ni(BiO3)2]
_chemical_formula_sum '[Ni2 Bi4 O12]'
_cell_volume [239.5347]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.5000 1
Bi Bi1 4 0.0000 0.0000 0.1672 1
O O2 8 0.1897 0.8103 0.3379 1
O O3 4 0.1997 0.8003 0.0000 1
] | 0.133 | 0.0 | 0.0799 | 0.0 |
MP | Li3Cr4FeO8 | data_[Li6Cr8Fe2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6223]
_cell_length_b [5.9303]
_cell_length_c [5.8520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5515]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Cr4FeO8]
_chemical_formula_sum '[Li6 Cr8 Fe2 O16]'
_cell_volume [310.7253]
_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 0.2500 0.2500 0.5000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Cr Cr2 4 0.2500 0.2500 0.0000 1
Cr Cr3 2 0.0000 0.0000 0.0000 1
Cr Cr4 2 0.0000 0.5000 0.5000 1
Fe Fe5 2 0.0000 0.5000 0.0000 1
O O6 8 0.0180 0.2433 0.7697 1
O O7 4 0.2309 0.0000 0.2198 1
O O8 4 0.2460 0.5000 0.2310 1
] | 1.179 | 0.111 | 0.3457 | 0.1005 |
MP | Mg4(MoO4)3 | data_[Mg16Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.2408]
_cell_length_b [10.7440]
_cell_length_c [17.3515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg4(MoO4)3]
_chemical_formula_sum '[Mg16 Mo12 O48]'
_cell_volume [977.0210]
_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 8 0.2328 0.0715 0.5269 1
Mg Mg1 4 0.0790 0.2500 0.2503 1
Mg Mg2 4 0.2439 0.7500 0.1971 1
Mo Mo3 8 0.2046 0.0339 0.8342 1
Mo Mo4 4 0.2295 0.7500 0.5548 1
O O5 8 0.0450 0.6263 0.2759 1
O O6 8 0.0599 0.6228 0.1204 1
O O7 8 0.0792 0.1149 0.0367 1
O O8 8 0.0918 0.0019 0.4236 1
O O9 8 0.1714 0.6222 0.7913 1
O O10 4 0.0559 0.2500 0.5059 1
O O11 4 0.1644 0.7500 0.6558 1
] | 1.351 | 0.053 | 0.3724 | 0.0569 |
MP | RbTb2Cl7 | data_[Rb4Tb8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tb 1.1000 1.7500 0.9815
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5801]
_cell_length_b [7.0257]
_cell_length_c [12.7338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbTb2Cl7]
_chemical_formula_sum '[Rb4 Tb8 Cl28]'
_cell_volume [1214.9323]
_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 0.0408 0.2500 0.8040 1
Tb Tb1 4 0.2369 0.2500 0.4602 1
Tb Tb2 4 0.2493 0.2500 0.1568 1
Cl Cl3 8 0.1235 0.0112 0.5783 1
Cl Cl4 8 0.1340 0.0089 0.0398 1
Cl Cl5 8 0.1757 0.0101 0.3068 1
Cl Cl6 4 0.1112 0.7500 0.8113 1
] | 4.665 | 0.0 | 0.6558 | 0.0 |
MP | CsNaSi2O5 | data_[Cs8Na8Si16O40]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [17.3985]
_cell_length_b [4.9858]
_cell_length_c [13.5674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CsNaSi2O5]
_chemical_formula_sum '[Cs8 Na8 Si16 O40]'
_cell_volume [1176.9177]
_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
[
Cs Cs0 4 0.0167 0.7474 0.6414 1
Cs Cs1 4 0.2338 0.2367 0.0064 1
Na Na2 4 0.0961 0.7443 0.9124 1
Na Na3 4 0.1544 0.2387 0.7345 1
Si Si4 4 0.0252 0.7754 0.3629 1
Si Si5 4 0.1045 0.2704 0.4586 1
Si Si6 4 0.1446 0.7228 0.1884 1
Si Si7 4 0.2239 0.2184 0.2842 1
O O8 4 0.0350 0.0861 0.4072 1
O O9 4 0.0634 0.3032 0.8599 1
O O10 4 0.0643 0.7775 0.2515 1
O O11 4 0.0795 0.5862 0.4352 1
O O12 4 0.1165 0.2233 0.5730 1
O O13 4 0.1325 0.7696 0.0740 1
O O14 4 0.1695 0.4073 0.2119 1
O O15 4 0.1850 0.2160 0.3957 1
O O16 4 0.1876 0.7981 0.7872 1
O O17 4 0.2143 0.9080 0.2394 1
] | 4.727 | 0.0 | 0.6591 | 0.0 |
MP | KLaTiO4 | data_[K4La4Ti4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [13.6146]
_cell_length_b [5.4657]
_cell_length_c [5.4487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [KLaTiO4]
_chemical_formula_sum '[K4 La4 Ti4 O16]'
_cell_volume [405.4538]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.4092 0.5062 0.2500 1
La La1 4 0.1049 0.5100 0.2500 1
Ti Ti2 4 0.2600 0.0021 0.2500 1
O O3 4 0.0666 0.5310 0.7500 1
O O4 4 0.2241 0.2500 0.0000 1
O O5 4 0.2321 0.7500 0.0000 1
O O6 4 0.3892 0.0089 0.2500 1
] | 2.347 | 0.0 | 0.4911 | 0.0 |
MP | SiP2 | data_[Si8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.2914]
_cell_length_b [15.9649]
_cell_length_c [3.4489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [SiP2]
_chemical_formula_sum '[Si8 P16]'
_cell_volume [566.6596]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0889 0.6673 0.0000 1
Si Si1 4 0.1948 0.2676 0.5000 1
P P2 4 0.0401 0.3696 0.5000 1
P P3 4 0.1262 0.1281 0.5000 1
P P4 4 0.1713 0.7991 0.0000 1
P P5 4 0.2424 0.0744 0.0000 1
] | 1.426 | 0.0 | 0.3833 | 0.0 |
MP | Gd2Zr2O7 | data_[Gd8Zr8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2753]
_cell_length_b [7.6574]
_cell_length_c [10.7108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Gd2Zr2O7]
_chemical_formula_sum '[Gd8 Zr8 O28]'
_cell_volume [596.6947]
_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 0.2500 0.2500 0.2500 1
Gd Gd1 4 0.2500 0.2500 0.7500 1
Zr Zr2 4 0.0000 0.0000 0.0000 1
Zr Zr3 4 0.0000 0.0000 0.5000 1
O O4 16 0.2315 0.0159 0.1207 1
O O5 4 0.0000 0.2500 0.3789 1
O O6 4 0.0000 0.2500 0.6169 1
O O7 4 0.0000 0.2500 0.9191 1
] | 1.069 | 0.182 | 0.3271 | 0.1456 |
MP | Na2Fe2F7 | data_[Na8Fe8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.3757]
_cell_length_b [10.7243]
_cell_length_c [7.6751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Na2Fe2F7]
_chemical_formula_sum '[Na8 Fe8 F28]'
_cell_volume [607.0946]
_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 0.2476 0.1369 1
Na Na1 4 0.2491 0.5000 0.8877 1
Fe Fe2 4 0.0000 0.2492 0.6379 1
Fe Fe3 4 0.2496 0.5000 0.3878 1
F F4 8 0.1950 0.3630 0.5755 1
F F5 8 0.1951 0.1372 0.7000 1
F F6 4 0.0000 0.1598 0.4087 1
F F7 4 0.0000 0.3388 0.8673 1
F F8 2 0.0000 0.0000 0.9950 1
F F9 2 0.0000 0.5000 0.2807 1
] | 1.683 | 0.013 | 0.4177 | 0.0188 |
MP | RbP(HO2)2 | data_[Rb8P8H16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
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 [9.6727]
_cell_length_b [6.3276]
_cell_length_c [15.5036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbP(HO2)2]
_chemical_formula_sum '[Rb8 P8 H16 O32]'
_cell_volume [904.5112]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1031 0.2418 0.3818 1
Rb Rb1 4 0.4024 0.7365 0.6166 1
P P2 4 0.1455 0.2338 0.6291 1
P P3 4 0.3523 0.7408 0.8718 1
H H4 4 0.0952 0.7326 0.4326 1
H H5 4 0.2350 0.0134 0.2342 1
H H6 4 0.2675 0.5223 0.2599 1
H H7 4 0.4036 0.2249 0.5696 1
O O8 4 0.0023 0.7481 0.9507 1
O O9 4 0.1306 0.0833 0.7033 1
O O10 4 0.1687 0.0296 0.1678 1
O O11 4 0.2396 0.6927 0.4164 1
O O12 4 0.2608 0.1725 0.5857 1
O O13 4 0.3322 0.5219 0.8278 1
O O14 4 0.3662 0.5851 0.2999 1
O O15 4 0.4956 0.2453 0.0515 1
] | 5.123 | 0.003 | 0.6792 | 0.0058 |
MP | LiCoGeO4 | data_[Li2Co2Ge2O8]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.1182]
_cell_length_b [5.7161]
_cell_length_c [8.0547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.3754]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiCoGeO4]
_chemical_formula_sum '[Li2 Co2 Ge2 O8]'
_cell_volume [182.1570]
_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 0.7468 0.3393 0.2510 1
Co Co1 2 0.9923 0.1722 0.9969 1
Ge Ge2 2 0.5002 0.1516 0.5006 1
O O3 2 0.1427 0.2881 0.2630 1
O O4 2 0.3818 0.1318 0.0240 1
O O5 2 0.6671 0.3220 0.7352 1
O O6 2 0.8240 0.1270 0.4790 1
] | 1.636 | 0.086 | 0.4117 | 0.0827 |
MP | CaMg2MnFe2(P2O13)2 | data_[Ca2Mg4Mn2Fe4P8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.3134]
_cell_length_b [6.9140]
_cell_length_c [14.6386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CaMg2MnFe2(P2O13)2]
_chemical_formula_sum '[Ca2 Mg4 Mn2 Fe4 P8 O52]'
_cell_volume [980.3574]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0251 0.7500 1
Mg Mg1 2 0.5000 0.0000 0.0000 1
Mg Mg2 2 0.5000 0.4929 0.2500 1
Mn Mn3 2 0.0000 0.4746 0.2500 1
Fe Fe4 2 0.0000 0.0000 0.0000 1
Fe Fe5 2 0.0000 0.5000 0.0000 1
P P6 4 0.1866 0.2772 0.1988 1
P P7 4 0.1998 0.2567 0.9232 1
O O8 4 0.0688 0.2494 0.5198 1
O O9 4 0.0816 0.4514 0.1489 1
O O10 4 0.1198 0.0643 0.9259 1
O O11 4 0.1293 0.3232 0.8128 1
O O12 4 0.1373 0.0870 0.1438 1
O O13 4 0.1393 0.2719 0.2925 1
O O14 4 0.1754 0.4117 0.9912 1
O O15 4 0.3352 0.3262 0.2212 1
O O16 4 0.3497 0.2070 0.9447 1
O O17 4 0.3632 0.2363 0.4964 1
O O18 4 0.3795 0.2403 0.7022 1
O O19 4 0.4525 0.0604 0.6280 1
O O20 4 0.4589 0.4074 0.6040 1
] | 0.399 | 0.432 | 0.1763 | 0.2684 |
MP | RbSm2Br5 | data_[Rb4Sm8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2725]
_cell_length_b [7.3085]
_cell_length_c [14.1713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbSm2Br5]
_chemical_formula_sum '[Rb4 Sm8 Br20]'
_cell_volume [1060.5832]
_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 0.4989 0.0851 0.6612 1
Sm Sm1 4 0.0099 0.6176 0.8474 1
Sm Sm2 4 0.1709 0.0247 0.0106 1
Br Br3 4 0.0246 0.7007 0.6389 1
Br Br4 4 0.1924 0.0576 0.5069 1
Br Br5 4 0.2200 0.1658 0.2156 1
Br Br6 4 0.2316 0.6415 0.3301 1
Br Br7 4 0.4176 0.6586 0.5849 1
] | 0.634 | 0.102 | 0.239 | 0.0943 |
MP | VP2O7 | data_[V4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5758]
_cell_length_b [4.3274]
_cell_length_c [9.8825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.4946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [VP2O7]
_chemical_formula_sum '[V4 P8 O28]'
_cell_volume [528.4956]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.2652 0.2500 1
P P1 8 0.1711 0.4957 0.1562 1
O O2 8 0.0929 0.3515 0.1771 1
O O3 8 0.1304 0.3602 0.4889 1
O O4 8 0.2406 0.2551 0.8064 1
O O5 4 0.0000 0.1119 0.7500 1
] | 2.77 | 0.041 | 0.5294 | 0.0465 |
MP | Sr3MgPtO6 | data_[Sr18Mg6Pt6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.7371]
_cell_length_b [9.7371]
_cell_length_c [11.2533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3MgPtO6]
_chemical_formula_sum '[Sr18 Mg6 Pt6 O36]'
_cell_volume [923.9951]
_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
[
Sr Sr0 18 0.0000 0.3647 0.7500 1
Mg Mg1 6 0.0000 0.0000 0.2500 1
Pt Pt2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0212 0.8485 0.3839 1
] | 2.684 | 0.0 | 0.522 | 0.0 |
MP | KDy(PO3)4 | data_[K4Dy4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
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 [7.9767]
_cell_length_b [12.6322]
_cell_length_c [10.5775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KDy(PO3)4]
_chemical_formula_sum '[K4 Dy4 P16 O48]'
_cell_volume [993.6520]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1893 0.7500 1
Dy Dy1 4 0.0000 0.1203 0.2500 1
P P2 8 0.0458 0.3319 0.4937 1
P P3 8 0.2235 0.4732 0.9486 1
O O4 8 0.0486 0.2480 0.1076 1
O O5 8 0.0752 0.4324 0.4111 1
O O6 8 0.1001 0.3706 0.9412 1
O O7 8 0.1484 0.0126 0.9076 1
O O8 8 0.2089 0.0370 0.1647 1
O O9 8 0.2109 0.3042 0.6133 1
] | 5.277 | 0.008 | 0.6867 | 0.0128 |
MP | K4BaU3O12 | data_[K12Ba3U9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [12.4590]
_cell_length_b [12.4590]
_cell_length_c [7.7543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4BaU3O12]
_chemical_formula_sum '[K12 Ba3 U9 O36]'
_cell_volume [1042.4026]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 9 0.0000 0.5000 0.5000 1
K K1 3 0.0000 0.0000 0.0000 1
Ba Ba2 3 0.0000 0.0000 0.5000 1
U U3 9 0.0000 0.5000 0.0000 1
O O4 18 0.0000 0.2448 0.5000 1
O O5 18 0.0928 0.1856 0.1974 1
] | 2.07 | 0.015 | 0.4628 | 0.021 |
MP | ReSb(OF4)2 | data_[Re4Sb4O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7621]
_cell_length_b [10.4104]
_cell_length_c [12.9240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7299]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReSb(OF4)2]
_chemical_formula_sum '[Re4 Sb4 O8 F32]'
_cell_volume [764.1081]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 4 0.3335 0.7394 0.2144 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.0000 0.5000 1
O O3 4 0.4069 0.6698 0.8240 1
O O4 4 0.4767 0.5992 0.2479 1
F F5 4 0.0295 0.6937 0.2294 1
F F6 4 0.0731 0.0789 0.6340 1
F F7 4 0.1153 0.6001 0.6313 1
F F8 4 0.1900 0.6538 0.0557 1
F F9 4 0.1918 0.1404 0.0534 1
F F10 4 0.2470 0.5668 0.4361 1
F F11 4 0.2713 0.0740 0.4603 1
F F12 4 0.4679 0.1901 0.8690 1
] | 3.77 | 0.0 | 0.6033 | 0.0 |
MP | LiZnFeO3 | data_[Li2Zn2Fe2O6]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.0134]
_cell_length_b [4.1972]
_cell_length_c [9.0981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [LiZnFeO3]
_chemical_formula_sum '[Li2 Zn2 Fe2 O6]'
_cell_volume [115.0723]
_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 0.0006 1
Zn Zn1 2 0.0000 0.0000 0.3364 1
Fe Fe2 2 0.0000 0.0000 0.6636 1
O O3 2 0.0000 0.5000 0.0097 1
O O4 2 0.0000 0.5000 0.3204 1
O O5 2 0.0000 0.5000 0.6693 1
] | 1.714 | 0.071 | 0.4216 | 0.0714 |
MP | LuBr3O8 | data_[Lu4Br12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8138]
_cell_length_b [14.0650]
_cell_length_c [9.9802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LuBr3O8]
_chemical_formula_sum '[Lu4 Br12 O32]'
_cell_volume [917.6559]
_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
[
Lu Lu0 4 0.1020 0.1234 0.2709 1
Br Br1 4 0.0982 0.6257 0.9071 1
Br Br2 4 0.2388 0.1495 0.9346 1
Br Br3 4 0.3384 0.7440 0.6972 1
O O4 4 0.0387 0.1045 0.4744 1
O O5 4 0.0461 0.5055 0.4510 1
O O6 4 0.1398 0.7228 0.2781 1
O O7 4 0.1782 0.5243 0.8344 1
O O8 4 0.2197 0.1713 0.1022 1
O O9 4 0.2871 0.5351 0.2813 1
O O10 4 0.3231 0.2402 0.3792 1
O O11 4 0.4077 0.5564 0.2127 1
] | 0.105 | 0.375 | 0.0668 | 0.2438 |
MP | Nd(PO5)2 | data_[Nd4P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [10.8491]
_cell_length_b [12.8667]
_cell_length_c [6.8825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Nd(PO5)2]
_chemical_formula_sum '[Nd4 P8 O40]'
_cell_volume [960.7378]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2353 0.2500 0.2500 1
P P1 8 0.0037 0.5911 0.4689 1
O O2 8 0.0567 0.5115 0.6382 1
O O3 8 0.0921 0.1639 0.0474 1
O O4 8 0.1052 0.6380 0.3510 1
O O5 8 0.2145 0.0925 0.4687 1
O O6 8 0.2229 0.6583 0.9300 1
] | 0.145 | 0.404 | 0.0853 | 0.2565 |
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