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 | UCd3O6 | data_[U2Cd6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7078]
_cell_length_b [5.8304]
_cell_length_c [10.1344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UCd3O6]
_chemical_formula_sum '[U2 Cd6 O12]'
_cell_volume [281.7029]
_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
[
U U0 2 0.0000 0.0000 0.0000 1
Cd Cd1 4 0.2509 0.5420 0.2524 1
Cd Cd2 2 0.5000 0.0000 0.5000 1
O O3 4 0.0842 0.7008 0.9230 1
O O4 4 0.2458 0.1731 0.9406 1
O O5 4 0.3571 0.5842 0.7353 1
] | 1.787 | 0.015 | 0.4306 | 0.021 |
MP | Ca2FeWO6 | data_[Ca4Fe2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5065]
_cell_length_b [5.6519]
_cell_length_c [9.6356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2FeWO6]
_chemical_formula_sum '[Ca4 Fe2 W2 O12]'
_cell_volume [246.5030]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2409 0.5562 0.7533 1
Fe Fe1 2 0.5000 0.0000 0.0000 1
W W2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1263 0.7153 0.4431 1
O O4 4 0.2395 0.1926 0.4505 1
O O5 4 0.3347 0.5344 0.2351 1
] | 3.001 | 0.0 | 0.5483 | 0.0 |
MP | SbRu2C6Cl7O6 | data_[Sb4Ru8C24Cl28O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
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 [P2_1/c]
_cell_length_a [9.3953]
_cell_length_b [12.1111]
_cell_length_c [17.0931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbRu2C6Cl7O6]
_chemical_formula_sum '[Sb4 Ru8 C24 Cl28 O24]'
_cell_volume [1914.1043]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.3637 0.6402 0.8770 1
Ru Ru1 4 0.1325 0.5375 0.0894 1
Ru Ru2 4 0.1939 0.0373 0.0266 1
C C3 4 0.0146 0.1161 0.3691 1
C C4 4 0.1469 0.1348 0.1070 1
C C5 4 0.1996 0.0305 0.6904 1
C C6 4 0.2654 0.6565 0.1097 1
C C7 4 0.3113 0.1406 0.9844 1
C C8 4 0.3583 0.5171 0.5970 1
Cl Cl9 4 0.0229 0.5980 0.5691 1
Cl Cl10 4 0.0388 0.6153 0.9565 1
Cl Cl11 4 0.1554 0.6738 0.7748 1
Cl Cl12 4 0.2476 0.5966 0.4305 1
Cl Cl13 4 0.3077 0.0599 0.5261 1
Cl Cl14 4 0.4074 0.0303 0.3149 1
Cl Cl15 4 0.4827 0.2478 0.1885 1
O O16 4 0.1003 0.1656 0.3435 1
O O17 4 0.1222 0.1891 0.1582 1
O O18 4 0.2362 0.0715 0.7512 1
O O19 4 0.3461 0.7287 0.1178 1
O O20 4 0.3843 0.2011 0.9576 1
O O21 4 0.4596 0.5480 0.6393 1
] | 2.481 | 0.048 | 0.5038 | 0.0526 |
MP | Pd(SCl3)2 | data_[Pd1S2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7551]
_cell_length_b [6.9820]
_cell_length_c [8.4142]
_cell_angle_alpha [104.3727]
_cell_angle_beta [97.3123]
_cell_angle_gamma [91.8532]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pd(SCl3)2]
_chemical_formula_sum '[Pd1 S2 Cl6]'
_cell_volume [267.8143]
_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
[
Pd Pd0 1 0.0000 0.0000 0.0000 1
S S1 2 0.2938 0.2260 0.2066 1
Cl Cl2 2 0.0899 0.4818 0.2156 1
Cl Cl3 2 0.2545 0.1822 0.4330 1
Cl Cl4 2 0.2876 0.1288 0.8413 1
] | 1.755 | 0.0 | 0.4267 | 0.0 |
MP | K2SnCl6 | data_[K4Sn2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2382]
_cell_length_b [7.2288]
_cell_length_c [12.5407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8019]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2SnCl6]
_chemical_formula_sum '[K4 Sn2 Cl12]'
_cell_volume [538.8064]
_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 0.2616 0.5274 0.2550 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.1949 0.5013 0.7381 1
Cl Cl3 4 0.2260 0.2301 0.5184 1
Cl Cl4 4 0.2907 0.7094 0.5225 1
] | 2.678 | 0.0 | 0.5215 | 0.0 |
MP | Mg30CrFeO32 | data_[Mg30Cr1Fe1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [P4/mmm]
_cell_length_a [8.5452]
_cell_length_b [8.5452]
_cell_length_c [8.5134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30CrFeO32]
_chemical_formula_sum '[Mg30 Cr1 Fe1 O32]'
_cell_volume [621.6503]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2515 0.2508 1
Mg Mg1 8 0.2500 0.5000 0.2504 1
Mg Mg2 4 0.2504 0.2504 0.5000 1
Mg Mg3 4 0.2508 0.2508 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Cr Cr8 1 0.0000 0.0000 0.5000 1
Fe Fe9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2495 0.2495 0.2495 1
O O11 4 0.0000 0.2522 0.0000 1
O O12 4 0.0000 0.2600 0.5000 1
O O13 4 0.0000 0.5000 0.2483 1
O O14 4 0.2503 0.5000 0.0000 1
O O15 4 0.2514 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2557 1
O O17 2 0.5000 0.5000 0.2495 1
] | 1.301 | 0.04 | 0.3649 | 0.0456 |
MP | Cs2PrAgI6 | data_[Cs8Pr4Ag4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pr 1.1300 1.8500 1.0600
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.3824]
_cell_length_b [12.3824]
_cell_length_c [12.3824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2PrAgI6]
_chemical_formula_sum '[Cs8 Pr4 Ag4 I24]'
_cell_volume [1898.5345]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Pr Pr1 4 0.0000 0.0000 0.5000 1
Ag Ag2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2469 1
] | 2.534 | 0.007 | 0.5087 | 0.0115 |
MP | TbGd3(PO4)4 | data_[Tb2Gd6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.3295]
_cell_length_b [7.0312]
_cell_length_c [9.3294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TbGd3(PO4)4]
_chemical_formula_sum '[Tb2 Gd6 P8 O32]'
_cell_volume [606.3082]
_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 2 0.3125 0.0000 0.0625 1
Gd Gd1 2 0.1875 0.5000 0.9377 1
Gd Gd2 2 0.1875 0.0000 0.4373 1
Gd Gd3 2 0.3125 0.5000 0.5625 1
P P4 2 0.0620 0.5000 0.3121 1
P P5 2 0.0630 0.0000 0.8129 1
P P6 2 0.4371 0.0000 0.6880 1
P P7 2 0.4379 0.5000 0.1870 1
O O8 4 0.1408 0.3269 0.3908 1
O O9 4 0.1422 0.1728 0.8922 1
O O10 4 0.3590 0.1733 0.6092 1
O O11 4 0.3590 0.3259 0.1088 1
O O12 2 0.0693 0.5000 0.1464 1
O O13 2 0.0708 0.0000 0.6477 1
O O14 2 0.1025 0.5000 0.6799 1
O O15 2 0.1033 0.0000 0.1785 1
O O16 2 0.3965 0.0000 0.3192 1
O O17 2 0.3977 0.5000 0.8208 1
O O18 2 0.4287 0.0000 0.8536 1
O O19 2 0.4296 0.5000 0.3521 1
] | 3.293 | 0.001 | 0.5705 | 0.0024 |
MP | UO3 | data_[U1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1648]
_cell_length_b [4.1648]
_cell_length_c [4.1648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [UO3]
_chemical_formula_sum '[U1 O3]'
_cell_volume [72.2406]
_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
[
U U0 1 0.0000 0.0000 0.0000 1
O O1 3 0.0000 0.0000 0.5000 1
] | 1.635 | 0.0 | 0.4116 | 0.0 |
MP | Li3CoO3 | data_[Li6Co2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2167]
_cell_length_b [5.4835]
_cell_length_c [5.5848]
_cell_angle_alpha [117.9618]
_cell_angle_beta [90.0118]
_cell_angle_gamma [90.9671]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3CoO3]
_chemical_formula_sum '[Li6 Co2 O6]'
_cell_volume [141.0802]
_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 0.0856 0.5262 0.7983 1
Li Li1 2 0.1279 0.0068 0.2087 1
Li Li2 2 0.4453 0.2651 0.0093 1
Co Co3 2 0.3495 0.7120 0.4993 1
O O4 2 0.2353 0.9326 0.8349 1
O O5 2 0.2504 0.6410 0.1594 1
O O6 2 0.2897 0.3445 0.4745 1
] | 1.301 | 0.045 | 0.3649 | 0.0501 |
MP | NaLiMn2Fe4(PO4)6 | data_[Na1Li1Mn2Fe4P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4719]
_cell_length_b [8.6845]
_cell_length_c [8.7547]
_cell_angle_alpha [92.7209]
_cell_angle_beta [106.6993]
_cell_angle_gamma [106.2824]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLiMn2Fe4(PO4)6]
_chemical_formula_sum '[Na1 Li1 Mn2 Fe4 P6 O24]'
_cell_volume [448.0015]
_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 0.0014 0.4983 0.5009 1
Li Li1 1 0.7535 0.0108 0.9901 1
Mn Mn2 1 0.2528 0.2699 0.7299 1
Mn Mn3 1 0.7459 0.7231 0.2773 1
Fe Fe4 1 0.1359 0.3761 0.0676 1
Fe Fe5 1 0.3648 0.9345 0.6217 1
Fe Fe6 1 0.6273 0.0656 0.3718 1
Fe Fe7 1 0.8719 0.6300 0.9330 1
P P8 1 0.1207 0.1326 0.3455 1
P P9 1 0.2486 0.7129 0.2854 1
P P10 1 0.3750 0.6566 0.8693 1
P P11 1 0.6337 0.3471 0.1312 1
P P12 1 0.7510 0.2866 0.7152 1
P P13 1 0.8701 0.8661 0.6515 1
O O14 1 0.0304 0.7370 0.1691 1
O O15 1 0.0940 0.1782 0.1720 1
O O16 1 0.1033 0.9950 0.6658 1
O O17 1 0.1681 0.2746 0.4724 1
O O18 1 0.1869 0.6098 0.9550 1
O O19 1 0.2368 0.7418 0.4587 1
O O20 1 0.2572 0.5378 0.2586 1
O O21 1 0.3100 0.5254 0.7272 1
O O22 1 0.3158 0.0515 0.3978 1
O O23 1 0.3987 0.3361 0.0076 1
O O24 1 0.4051 0.8299 0.8199 1
O O25 1 0.4671 0.8301 0.2643 1
O O26 1 0.5351 0.1673 0.7404 1
O O27 1 0.6070 0.6691 0.9979 1
O O28 1 0.6256 0.1759 0.1786 1
O O29 1 0.6793 0.9504 0.5947 1
O O30 1 0.6937 0.4731 0.2766 1
O O31 1 0.7461 0.4618 0.7431 1
O O32 1 0.7602 0.2568 0.5418 1
O O33 1 0.8178 0.3988 0.0428 1
O O34 1 0.8275 0.7211 0.5295 1
O O35 1 0.8753 0.8225 0.8224 1
O O36 1 0.8904 0.9989 0.3291 1
O O37 1 0.9660 0.2574 0.8337 1
] | 1.404 | 0.029 | 0.3801 | 0.0354 |
MP | Li2TiCr3O8 | data_[Li4Ti2Cr6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.9024]
_cell_length_b [5.9024]
_cell_length_c [9.4352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2TiCr3O8]
_chemical_formula_sum '[Li4 Ti2 Cr6 O16]'
_cell_volume [284.6707]
_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 0.4947 1
Li Li1 2 0.3333 0.6667 0.8909 1
Ti Ti2 2 0.3333 0.6667 0.4978 1
Cr Cr3 6 0.1719 0.8281 0.2169 1
O O4 6 0.0402 0.5201 0.3421 1
O O5 6 0.1675 0.8325 0.5962 1
O O6 2 0.0000 0.0000 0.3015 1
O O7 2 0.3333 0.6667 0.1041 1
] | 0.034 | 0.042 | 0.0279 | 0.0474 |
MP | Ba3LaTa3O12 | data_[Ba9La3Ta9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8117]
_cell_length_b [5.8117]
_cell_length_c [27.9405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba3LaTa3O12]
_chemical_formula_sum '[Ba9 La3 Ta9 O36]'
_cell_volume [817.2784]
_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 3 0.0000 0.0000 0.1331 1
Ba Ba1 3 0.0000 0.0000 0.2880 1
Ba Ba2 3 0.0000 0.0000 0.7104 1
La La3 3 0.0000 0.0000 0.8539 1
Ta Ta4 3 0.0000 0.0000 0.4234 1
Ta Ta5 3 0.0000 0.0000 0.5764 1
Ta Ta6 3 0.0000 0.0000 0.9993 1
O O7 9 0.0016 0.5008 0.1246 1
O O8 9 0.0019 0.5010 0.7093 1
O O9 9 0.1683 0.8317 0.2112 1
O O10 9 0.1691 0.3383 0.6267 1
] | 3.181 | 0.052 | 0.5622 | 0.056 |
MP | Rb17Fe5O16 | data_[Rb34Fe10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.1141]
_cell_length_b [37.6647]
_cell_length_c [7.1260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Rb17Fe5O16]
_chemical_formula_sum '[Rb34 Fe10 O32]'
_cell_volume [1661.1154]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0368 0.4537 0.9268 1
Rb Rb1 4 0.0424 0.3613 0.9463 1
Rb Rb2 4 0.0498 0.2666 0.9289 1
Rb Rb3 4 0.4485 0.7744 0.3849 1
Rb Rb4 4 0.4549 0.1367 0.4036 1
Rb Rb5 4 0.4562 0.9543 0.3864 1
Rb Rb6 4 0.4971 0.5853 0.8072 1
Rb Rb7 4 0.5000 0.3312 0.5317 1
Rb Rb8 2 0.4974 0.5000 0.5147 1
Fe Fe9 4 0.4968 0.4107 0.3100 1
Fe Fe10 4 0.4990 0.3216 0.0172 1
Fe Fe11 2 0.4962 0.5000 0.0110 1
O O12 4 0.0006 0.2130 0.2159 1
O O13 4 0.2406 0.4078 0.3292 1
O O14 4 0.2417 0.3156 0.7444 1
O O15 4 0.2522 0.9081 0.5833 1
O O16 4 0.2577 0.1851 0.9995 1
O O17 4 0.4967 0.4567 0.1695 1
O O18 4 0.4998 0.3708 0.1334 1
O O19 2 0.2396 0.5000 0.7386 1
O O20 2 0.2534 0.0000 0.9931 1
] | 1.979 | 0.004 | 0.4528 | 0.0073 |
MP | Ca8Bi12O25 | data_[Ca24Bi36O75]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.5150]
_cell_length_b [10.9780]
_cell_length_c [22.7186]
_cell_angle_alpha [100.9217]
_cell_angle_beta [100.1411]
_cell_angle_gamma [91.3271]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca8Bi12O25]
_chemical_formula_sum '[Ca24 Bi36 O75]'
_cell_volume [2530.4272]
_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
[
Ca Ca0 1 0.0251 0.7583 0.4958 1
Ca Ca1 1 0.1323 0.4447 0.5024 1
Ca Ca2 1 0.1424 0.4656 0.8414 1
Ca Ca3 1 0.1683 0.9186 0.8441 1
Ca Ca4 1 0.1704 0.8722 0.1838 1
Ca Ca5 1 0.1718 0.5535 0.1457 1
Ca Ca6 1 0.2703 0.9482 0.4878 1
Ca Ca7 1 0.3053 0.2057 0.7989 1
Ca Ca8 1 0.4195 0.6733 0.5063 1
Ca Ca9 1 0.4903 0.6844 0.1785 1
Ca Ca10 1 0.4937 0.1515 0.4924 1
Ca Ca11 1 0.5343 0.7571 0.8045 1
Ca Ca12 1 0.6020 0.0995 0.7909 1
Ca Ca13 1 0.6233 0.4260 0.8751 1
Ca Ca14 1 0.6432 0.1518 0.1902 1
Ca Ca15 1 0.6555 0.8703 0.4526 1
Ca Ca16 1 0.7073 0.8582 0.1131 1
Ca Ca17 1 0.7483 0.4756 0.2044 1
Ca Ca18 1 0.7565 0.5790 0.4891 1
Ca Ca19 1 0.8332 0.6704 0.8349 1
Ca Ca20 1 0.9082 0.7022 0.1736 1
Ca Ca21 1 0.9249 0.1200 0.4872 1
Ca Ca22 1 0.9268 0.1712 0.8623 1
Ca Ca23 1 0.9536 0.1260 0.1764 1
Bi Bi24 1 0.0357 0.9522 0.3093 1
Bi Bi25 1 0.0504 0.9988 0.6312 1
Bi Bi26 1 0.0859 0.4175 0.2579 1
Bi Bi27 1 0.1064 0.0945 0.0346 1
Bi Bi28 1 0.1171 0.3305 0.6565 1
Bi Bi29 1 0.1339 0.3898 0.9926 1
Bi Bi30 1 0.1697 0.1885 0.4031 1
Bi Bi31 1 0.1703 0.6444 0.7533 1
Bi Bi32 1 0.1835 0.7316 0.9513 1
Bi Bi33 1 0.1924 0.6860 0.3705 1
Bi Bi34 1 0.3260 0.1135 0.9603 1
Bi Bi35 1 0.3261 0.1589 0.2577 1
Bi Bi36 1 0.3372 0.8819 0.6992 1
Bi Bi37 1 0.3530 0.4051 0.3987 1
Bi Bi38 1 0.3899 0.8885 0.3303 1
Bi Bi39 1 0.3949 0.9319 0.1018 1
Bi Bi40 1 0.4169 0.1487 0.6411 1
Bi Bi41 1 0.4215 0.3206 0.1048 1
Bi Bi42 1 0.4428 0.4478 0.7316 1
Bi Bi43 1 0.5522 0.5844 0.3339 1
Bi Bi44 1 0.5687 0.8002 0.9627 1
Bi Bi45 1 0.5720 0.5296 0.0297 1
Bi Bi46 1 0.6154 0.8905 0.6041 1
Bi Bi47 1 0.6182 0.1993 0.9533 1
Bi Bi48 1 0.6304 0.2074 0.3612 1
Bi Bi49 1 0.6372 0.6286 0.6624 1
Bi Bi50 1 0.6897 0.9028 0.2610 1
Bi Bi51 1 0.7590 0.2759 0.5958 1
Bi Bi52 1 0.8509 0.9388 0.9285 1
Bi Bi53 1 0.8629 0.8911 0.7432 1
Bi Bi54 1 0.8653 0.3430 0.7625 1
Bi Bi55 1 0.8694 0.7300 0.3503 1
Bi Bi56 1 0.8735 0.6582 0.0115 1
Bi Bi57 1 0.8788 0.3509 0.0887 1
Bi Bi58 1 0.8933 0.4112 0.3746 1
Bi Bi59 1 0.9277 0.5878 0.6286 1
O O60 1 0.0058 0.7776 0.0961 1
O O61 1 0.0072 0.5013 0.0433 1
O O62 1 0.0131 0.2708 0.4449 1
O O63 1 0.0309 0.2283 0.1055 1
O O64 1 0.0395 0.2774 0.8051 1
O O65 1 0.0655 0.7769 0.2533 1
O O66 1 0.0726 0.4599 0.5935 1
O O67 1 0.1120 0.2214 0.2529 1
O O68 1 0.1261 0.8281 0.7408 1
O O69 1 0.1369 0.8978 0.3890 1
O O70 1 0.1429 0.4753 0.3621 1
O O71 1 0.1442 0.9304 0.5605 1
O O72 1 0.1893 0.5207 0.9425 1
O O73 1 0.2004 0.9402 0.9507 1
O O74 1 0.2121 0.7066 0.8555 1
O O75 1 0.2160 0.1309 0.8744 1
O O76 1 0.2216 0.0030 0.2831 1
O O77 1 0.2226 0.7311 0.4678 1
O O78 1 0.2281 0.0663 0.6963 1
O O79 1 0.2528 0.4728 0.2311 1
O O80 1 0.2683 0.1524 0.4866 1
O O81 1 0.2714 0.4385 0.0766 1
O O82 1 0.2770 0.0495 0.1673 1
O O83 1 0.2897 0.7269 0.1546 1
O O84 1 0.3014 0.4188 0.7879 1
O O85 1 0.3444 0.4761 0.4909 1
O O86 1 0.3592 0.6658 0.7348 1
O O87 1 0.4242 0.6519 0.3960 1
O O88 1 0.4272 0.9428 0.7907 1
O O89 1 0.4629 0.3071 0.0159 1
O O90 1 0.4658 0.9585 0.4236 1
O O91 1 0.4681 0.9774 0.5527 1
O O92 1 0.4708 0.2371 0.4063 1
O O93 1 0.4847 0.2458 0.7376 1
O O94 1 0.4903 0.0296 0.2989 1
O O95 1 0.4924 0.7422 0.6200 1
O O96 1 0.5065 0.9985 0.6836 1
O O97 1 0.5110 0.2359 0.8714 1
O O98 1 0.5132 0.0874 0.0965 1
O O99 1 0.5135 0.7761 0.0494 1
O O100 1 0.5336 0.7471 0.2890 1
O O101 1 0.5432 0.9026 0.1741 1
O O102 1 0.5550 0.4805 0.1403 1
O O103 1 0.5579 0.2496 0.6012 1
O O104 1 0.5734 0.2562 0.2738 1
O O105 1 0.5945 0.5463 0.8024 1
O O106 1 0.6084 0.6092 0.9492 1
O O107 1 0.6277 0.7523 0.5213 1
O O108 1 0.6932 0.3940 0.9789 1
O O109 1 0.6995 0.7985 0.8859 1
O O110 1 0.7030 0.7627 0.7516 1
O O111 1 0.7032 0.4082 0.4025 1
O O112 1 0.7127 0.6860 0.3994 1
O O113 1 0.7192 0.7321 0.2011 1
O O114 1 0.7253 0.1667 0.5071 1
O O115 1 0.7327 0.0781 0.8899 1
O O116 1 0.7542 0.6316 0.0802 1
O O117 1 0.7576 0.8568 0.0148 1
O O118 1 0.7656 0.4630 0.5722 1
O O119 1 0.7936 0.3318 0.8438 1
O O120 1 0.7971 0.2749 0.1632 1
O O121 1 0.7972 0.0146 0.2083 1
O O122 1 0.8021 0.0698 0.7645 1
O O123 1 0.8191 0.5316 0.3045 1
O O124 1 0.8367 0.9386 0.4133 1
O O125 1 0.8781 0.9131 0.4774 1
O O126 1 0.9259 0.7009 0.5654 1
O O127 1 0.9410 0.8950 0.8392 1
O O128 1 0.9433 0.8812 0.1337 1
O O129 1 0.9506 0.4993 0.1648 1
O O130 1 0.9515 0.5295 0.7912 1
O O131 1 0.9575 0.5444 0.4545 1
O O132 1 0.9787 0.7259 0.9321 1
O O133 1 0.9828 0.1668 0.9676 1
O O134 1 0.9971 0.1658 0.5964 1
] | 0.183 | 0.326 | 0.1014 | 0.2213 |
MP | K6Sr2Ni5(P2O7)5 | data_[K12Sr4Ni10P20O70]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5268]
_cell_length_b [11.2384]
_cell_length_c [19.8167]
_cell_angle_alpha [89.8212]
_cell_angle_beta [89.5216]
_cell_angle_gamma [79.7068]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K6Sr2Ni5(P2O7)5]
_chemical_formula_sum '[K12 Sr4 Ni10 P20 O70]'
_cell_volume [1649.2283]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0465 0.2936 0.8967 1
K K1 2 0.0895 0.7205 0.6930 1
K K2 2 0.1014 0.6485 0.9079 1
K K3 2 0.4020 0.3517 0.4091 1
K K4 2 0.4077 0.2762 0.1927 1
K K5 2 0.4524 0.7095 0.3998 1
Sr Sr6 2 0.0714 0.1301 0.7097 1
Sr Sr7 2 0.4255 0.8743 0.2106 1
Ni Ni8 2 0.0249 0.4305 0.6311 1
Ni Ni9 2 0.1491 0.9119 0.5349 1
Ni Ni10 2 0.3504 0.0880 0.0349 1
Ni Ni11 2 0.4683 0.5702 0.1292 1
Ni Ni12 1 0.0000 0.0000 0.0000 1
Ni Ni13 1 0.5000 0.0000 0.5000 1
P P14 2 0.0478 0.0789 0.1559 1
P P15 2 0.1397 0.6251 0.5132 1
P P16 2 0.1692 0.2062 0.5341 1
P P17 2 0.2144 0.9947 0.3773 1
P P18 2 0.2364 0.5430 0.2690 1
P P19 2 0.2855 0.0059 0.8771 1
P P20 2 0.3297 0.7941 0.0341 1
P P21 2 0.3589 0.3748 0.0130 1
P P22 2 0.3713 0.4572 0.7495 1
P P23 2 0.4503 0.9210 0.6559 1
O O24 2 0.0172 0.0610 0.3772 1
O O25 2 0.0603 0.1032 0.5285 1
O O26 2 0.0760 0.3120 0.4830 1
O O27 2 0.0805 0.1957 0.1868 1
O O28 2 0.1004 0.9651 0.1987 1
O O29 2 0.1170 0.6607 0.2940 1
O O30 2 0.1252 0.0576 0.0833 1
O O31 2 0.1371 0.8238 0.0083 1
O O32 2 0.1589 0.2584 0.6062 1
O O33 2 0.1609 0.5251 0.5660 1
O O34 2 0.1715 0.4375 0.3055 1
O O35 2 0.1731 0.9021 0.8535 1
O O36 2 0.1793 0.5811 0.4402 1
O O37 2 0.2078 0.0531 0.9463 1
O O38 2 0.2225 0.4644 0.6987 1
O O39 2 0.2451 0.7256 0.5319 1
O O40 2 0.2451 0.8919 0.3256 1
O O41 2 0.2529 0.2744 0.0323 1
O O42 2 0.2549 0.1094 0.8258 1
O O43 2 0.2554 0.5356 0.1925 1
O O44 2 0.2919 0.9468 0.4461 1
O O45 2 0.3203 0.4185 0.9397 1
O O46 2 0.3282 0.0982 0.3535 1
O O47 2 0.3367 0.4754 0.0647 1
O O48 2 0.3385 0.7421 0.1060 1
O O49 2 0.3524 0.5608 0.8013 1
O O50 2 0.3629 0.1757 0.5082 1
O O51 2 0.3740 0.9422 0.5837 1
O O52 2 0.3971 0.0351 0.6986 1
O O53 2 0.4149 0.3373 0.7893 1
O O54 2 0.4170 0.8044 0.6875 1
O O55 2 0.4257 0.6881 0.9832 1
O O56 2 0.4389 0.8973 0.0281 1
O O57 2 0.4449 0.5391 0.2977 1
O O58 2 0.4829 0.9396 0.8769 1
] | 3.843 | 0.011 | 0.6079 | 0.0164 |
MP | KH2(IO3)3 | data_[K2H4I6O18]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3221]
_cell_length_b [8.3316]
_cell_length_c [8.3333]
_cell_angle_alpha [66.6290]
_cell_angle_beta [85.9485]
_cell_angle_gamma [60.3562]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KH2(IO3)3]
_chemical_formula_sum '[K2 H4 I6 O18]'
_cell_volume [455.2325]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.2767 0.4850 0.7202 1
K K1 1 0.7232 0.5162 0.2785 1
H H2 1 0.0312 0.4904 0.0185 1
H H3 1 0.3620 0.2735 0.4717 1
H H4 1 0.6382 0.7273 0.5257 1
H H5 1 0.9778 0.9871 0.5181 1
I I6 1 0.1903 0.5751 0.1877 1
I I7 1 0.2369 0.9794 0.2720 1
I I8 1 0.3018 0.9118 0.8014 1
I I9 1 0.6934 0.0884 0.1959 1
I I10 1 0.7585 0.0212 0.7404 1
I I11 1 0.8158 0.4374 0.8162 1
O O12 1 0.0626 0.2794 0.8135 1
O O13 1 0.1167 0.8430 0.8697 1
O O14 1 0.1224 0.0481 0.4514 1
O O15 1 0.1694 0.4172 0.0801 1
O O16 1 0.2259 0.3803 0.4250 1
O O17 1 0.2632 0.7247 0.3566 1
O O18 1 0.4046 0.8417 0.0215 1
O O19 1 0.4634 0.6813 0.7703 1
O O20 1 0.4750 0.9085 0.3429 1
O O21 1 0.5287 0.0851 0.6564 1
O O22 1 0.5299 0.3197 0.2262 1
O O23 1 0.5951 0.1557 0.9734 1
O O24 1 0.7361 0.2704 0.6413 1
O O25 1 0.7752 0.6227 0.5723 1
O O26 1 0.8406 0.5845 0.9205 1
O O27 1 0.8780 0.1548 0.1336 1
O O28 1 0.8795 0.9412 0.5558 1
O O29 1 0.9414 0.7220 0.1853 1
] | 3.206 | 0.0 | 0.5641 | 0.0 |
MP | Rb2Fe2As2O9 | data_[Rb8Fe8As8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7030]
_cell_length_b [5.8835]
_cell_length_c [19.1095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2Fe2As2O9]
_chemical_formula_sum '[Rb8 Fe8 As8 O36]'
_cell_volume [978.4821]
_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 0.0063 0.2500 0.2751 1
Rb Rb1 4 0.1113 0.7500 0.1385 1
Fe Fe2 4 0.0000 0.0000 0.5000 1
Fe Fe3 4 0.2152 0.7500 0.9384 1
As As4 4 0.1783 0.2500 0.0561 1
As As5 4 0.1816 0.7500 0.3597 1
O O6 8 0.2026 0.0099 0.8682 1
O O7 8 0.2325 0.5076 0.5215 1
O O8 4 0.0068 0.7500 0.9739 1
O O9 4 0.0393 0.7500 0.4258 1
O O10 4 0.0578 0.2500 0.4376 1
O O11 4 0.0908 0.7500 0.2823 1
O O12 4 0.1916 0.2500 0.1442 1
] | 1.639 | 0.0 | 0.4121 | 0.0 |
MP | LiAlPO5 | data_[Li2Al2P2O10]
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
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 [5.1369]
_cell_length_b [5.2174]
_cell_length_c [7.0264]
_cell_angle_alpha [105.6882]
_cell_angle_beta [106.7905]
_cell_angle_gamma [99.9484]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiAlPO5]
_chemical_formula_sum '[Li2 Al2 P2 O10]'
_cell_volume [167.0170]
_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 0.2686 0.1311 0.7117 1
Al Al1 1 0.0000 0.5000 0.0000 1
Al Al2 1 0.0000 0.5000 0.5000 1
P P3 2 0.3211 0.1460 0.2557 1
O O4 2 0.0839 0.4347 0.7545 1
O O5 2 0.1302 0.1763 0.3920 1
O O6 2 0.2536 0.2854 0.0891 1
O O7 2 0.2972 0.8319 0.1540 1
O O8 2 0.3624 0.7392 0.5992 1
] | 0.291 | 0.111 | 0.1417 | 0.1005 |
MP | La4CeZr3O14 | data_[La12Ce3Zr9O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.7094]
_cell_length_b [7.7094]
_cell_length_c [18.5417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La4CeZr3O14]
_chemical_formula_sum '[La12 Ce3 Zr9 O42]'
_cell_volume [954.3821]
_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
[
La La0 9 0.0000 0.5000 0.0000 1
La La1 3 -0.0000 -0.0000 0.5000 1
Ce Ce2 3 0.0000 0.0000 0.0000 1
Zr Zr3 9 0.0000 0.5000 0.5000 1
O O4 18 0.0005 0.5002 0.6211 1
O O5 18 0.0079 0.5039 0.8722 1
O O6 6 0.0000 0.0000 0.1290 1
] | 0.481 | 0.338 | 0.1999 | 0.2269 |
MP | SbN6(O3F)3 | data_[Sb2N12O18F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
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]
_cell_length_a [9.3544]
_cell_length_b [7.8266]
_cell_length_c [10.0540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [SbN6(O3F)3]
_chemical_formula_sum '[Sb2 N12 O18 F6]'
_cell_volume [725.8019]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.1425 0.9626 0.3625 1
N N1 2 0.0424 0.0829 0.8885 1
N N2 2 0.2024 0.6131 0.8161 1
N N3 2 0.3104 0.3442 0.1836 1
N N4 2 0.3114 0.0729 0.6908 1
N N5 2 0.3645 0.5474 0.5200 1
N N6 2 0.4310 0.8460 0.1000 1
O O7 2 0.1190 0.6990 0.8727 1
O O8 2 0.1532 0.5045 0.7260 1
O O9 2 0.2105 0.9723 0.6413 1
O O10 2 0.2811 0.4959 0.2101 1
O O11 2 0.2984 0.2974 0.0639 1
O O12 2 0.3366 0.6294 0.8440 1
O O13 2 0.3508 0.0700 0.8169 1
O O14 2 0.3514 0.2433 0.2793 1
O O15 2 0.3699 0.1710 0.6192 1
F F16 2 0.0643 0.7460 0.4066 1
F F17 2 0.1268 0.9165 0.1722 1
F F18 2 0.3386 0.8802 0.3938 1
] | 0.091 | 0.991 | 0.0599 | 0.4518 |
MP | CdRe2C4S4(NO)8 | data_[Cd2Re4C8S8N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1406]
_cell_length_b [14.0055]
_cell_length_c [13.0645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdRe2C4S4(NO)8]
_chemical_formula_sum '[Cd2 Re4 C8 S8 N16 O16]'
_cell_volume [1210.4875]
_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
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
Re Re1 4 0.4040 0.0250 0.2885 1
C C2 4 0.1178 0.2390 0.5375 1
C C3 4 0.4395 0.6331 0.4914 1
S S4 4 0.0086 0.1614 0.8638 1
S S5 4 0.1530 0.5996 0.2881 1
N N6 4 0.0370 0.2410 0.4285 1
N N7 4 0.1967 0.2323 0.6343 1
N N8 4 0.2684 0.6147 0.4148 1
N N9 4 0.4108 0.1499 0.9308 1
O O10 4 0.2466 0.5245 0.8492 1
O O11 4 0.2740 0.0275 0.1392 1
O O12 4 0.3781 0.0430 0.6794 1
O O13 4 0.4731 0.1398 0.3387 1
] | 0.484 | 0.656 | 0.2007 | 0.3522 |
MP | Sr3Hf2O7 | data_[Sr12Hf8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [5.7707]
_cell_length_b [21.3661]
_cell_length_c [5.7710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [Sr3Hf2O7]
_chemical_formula_sum '[Sr12 Hf8 O28]'
_cell_volume [711.5370]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.1885 0.5000 1
Sr Sr1 4 0.0000 0.0000 0.5000 1
Hf Hf2 8 0.0000 0.0985 0.0000 1
O O3 16 0.2012 0.0972 0.2988 1
O O4 8 0.0000 0.1962 0.0000 1
O O5 4 0.0000 0.0000 0.0000 1
] | 4.25 | 0.008 | 0.6327 | 0.0128 |
MP | Rb2TmCuCl6 | data_[Rb8Tm4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3580]
_cell_length_b [10.3580]
_cell_length_c [10.3580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2TmCuCl6]
_chemical_formula_sum '[Rb8 Tm4 Cu4 Cl24]'
_cell_volume [1111.2934]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Tm Tm1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2515 1
] | 2.435 | 0.033 | 0.4995 | 0.0392 |
MP | Ca(InP)2 | data_[Ca2In4P4]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0856]
_cell_length_b [4.0856]
_cell_length_c [17.5459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ca(InP)2]
_chemical_formula_sum '[Ca2 In4 P4]'
_cell_volume [253.6390]
_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 0.0000 0.0000 1
In In1 4 0.3333 0.6667 0.6698 1
P P2 4 0.3333 0.6667 0.1029 1
] | 0.409 | 0.0 | 0.1793 | 0.0 |
MP | NaAlSe2 | data_[Na16Al16Se32]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8244]
_cell_length_b [10.8255]
_cell_length_c [14.3089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaAlSe2]
_chemical_formula_sum '[Na16 Al16 Se32]'
_cell_volume [1646.0797]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0339 0.1875 0.3808 1
Na Na1 8 0.2192 0.4384 0.1273 1
Al Al2 8 0.0986 0.1891 0.6518 1
Al Al3 8 0.1480 0.4357 0.8483 1
Se Se4 8 0.0515 0.3122 0.9536 1
Se Se5 8 0.2002 0.0628 0.5501 1
Se Se6 8 0.2419 0.1877 0.2499 1
Se Se7 4 0.0000 0.0540 0.7500 1
Se Se8 4 0.0000 0.4297 0.2500 1
] | 2.729 | 0.0 | 0.5259 | 0.0 |
MP | HgH2NCl | data_[Hg2H4N2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [6.8111]
_cell_length_b [4.4908]
_cell_length_c [5.1042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [HgH2NCl]
_chemical_formula_sum '[Hg2 H4 N2 Cl2]'
_cell_volume [156.1198]
_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
[
Hg Hg0 2 0.0000 0.0000 0.0000 1
H H1 4 0.2500 0.1838 0.3692 1
N N2 2 0.2500 0.0000 0.2477 1
Cl Cl3 2 0.2500 0.5000 0.7239 1
] | 2.385 | 0.104 | 0.4947 | 0.0957 |
MP | K4US3O14 | data_[K32U8S24O112]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.4108]
_cell_length_b [23.6508]
_cell_length_c [9.3971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K4US3O14]
_chemical_formula_sum '[K32 U8 S24 O112]'
_cell_volume [2980.5453]
_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 0.0064 0.1681 0.6612 1
K K1 8 0.0617 0.6265 0.8616 1
K K2 8 0.2118 0.5260 0.1725 1
K K3 4 0.0000 0.0000 0.5000 1
K K4 4 0.1849 0.2500 0.3775 1
U U5 8 0.2317 0.1370 0.0034 1
S S6 8 0.0740 0.0558 0.8563 1
S S7 8 0.1782 0.0994 0.3794 1
S S8 4 0.0929 0.7500 0.6448 1
S S9 4 0.2310 0.7500 0.2322 1
O O10 8 0.0298 0.5764 0.1507 1
O O11 8 0.0755 0.1213 0.3645 1
O O12 8 0.0858 0.0012 0.7842 1
O O13 8 0.1110 0.0545 0.0085 1
O O14 8 0.1249 0.1812 0.0385 1
O O15 8 0.1426 0.1002 0.7895 1
O O16 8 0.1602 0.6987 0.6298 1
O O17 8 0.1625 0.5910 0.4599 1
O O18 8 0.1777 0.0396 0.4268 1
O O19 8 0.2106 0.6983 0.3256 1
O O20 8 0.2296 0.1000 0.2312 1
O O21 8 0.2396 0.1352 0.4731 1
O O22 4 0.0174 0.7500 0.5303 1
O O23 4 0.0480 0.7500 0.7858 1
O O24 4 0.1607 0.7500 0.1141 1
O O25 4 0.1635 0.2500 0.6880 1
] | 1.849 | 0.0 | 0.4379 | 0.0 |
MP | KZnN | data_[K4Zn4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3818]
_cell_length_b [3.5492]
_cell_length_c [6.7113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KZnN]
_chemical_formula_sum '[K4 Zn4 N4]'
_cell_volume [247.2900]
_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 0.1604 0.2500 0.4539 1
Zn Zn1 4 0.0482 0.2500 0.8808 1
N N2 4 0.0760 0.7500 0.7898 1
] | 0.549 | 0.06 | 0.2179 | 0.0626 |
MP | Sr2CaWO6 | data_[Sr8Ca4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3752]
_cell_length_b [8.3752]
_cell_length_c [8.3752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2CaWO6]
_chemical_formula_sum '[Sr8 Ca4 W4 O24]'
_cell_volume [587.4719]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Ca Ca1 4 0.0000 0.0000 0.5000 1
W W2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2323 1
] | 3.235 | 0.073 | 0.5662 | 0.0729 |
MP | Sr2SbN3 | data_[Sr16Sb8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.9502]
_cell_length_b [11.7202]
_cell_length_c [12.4637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Sr2SbN3]
_chemical_formula_sum '[Sr16 Sb8 N24]'
_cell_volume [869.1851]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.0396 0.3562 1
Sr Sr1 8 0.0000 0.1331 0.9239 1
Sb Sb2 8 0.0000 0.2460 0.1597 1
N N3 8 0.0000 0.0763 0.1417 1
N N4 8 0.0000 0.1528 0.5302 1
N N5 8 0.2500 0.1840 0.7500 1
] | 1.258 | 0.184 | 0.3582 | 0.1468 |
MP | Ca4HfN4 | data_[Ca8Hf2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1301]
_cell_length_b [6.1346]
_cell_length_c [9.3058]
_cell_angle_alpha [84.6647]
_cell_angle_beta [70.8166]
_cell_angle_gamma [68.4798]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4HfN4]
_chemical_formula_sum '[Ca8 Hf2 N8]'
_cell_volume [307.3280]
_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 0.0495 0.7371 0.4259 1
Ca Ca1 2 0.1879 0.2704 0.1930 1
Ca Ca2 2 0.2365 0.7564 0.0070 1
Ca Ca3 2 0.4602 0.7532 0.5962 1
Hf Hf4 2 0.3937 0.2805 0.7637 1
N N5 2 0.1923 0.1555 0.9534 1
N N6 2 0.1977 0.4851 0.6218 1
N N7 2 0.3153 0.9844 0.3836 1
N N8 2 0.4258 0.5123 0.1983 1
] | 1.216 | 0.0 | 0.3516 | 0.0 |
MP | Tb9Al5S21 | data_[Tb54Al30S126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [16.8463]
_cell_length_b [16.8463]
_cell_length_c [18.1375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Tb9Al5S21]
_chemical_formula_sum '[Tb54 Al30 S126]'
_cell_volume [4457.7575]
_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
[
Tb Tb0 9 0.0290 0.2047 0.7517 1
Tb Tb1 9 0.0291 0.2021 0.4109 1
Tb Tb2 9 0.0292 0.1999 0.0750 1
Tb Tb3 9 0.1579 0.6959 0.9179 1
Tb Tb4 9 0.1609 0.6928 0.2408 1
Tb Tb5 9 0.1620 0.6989 0.5789 1
Al Al6 9 0.0012 0.6694 0.7203 1
Al Al7 9 0.0037 0.3346 0.2203 1
Al Al8 3 0.0000 0.0000 0.1722 1
Al Al9 3 0.0000 0.0000 0.3556 1
Al Al10 3 0.0000 0.0000 0.6718 1
Al Al11 3 0.0000 0.0000 0.8555 1
S S12 9 0.0001 0.6678 0.8432 1
S S13 9 0.0005 0.3338 0.0099 1
S S14 9 0.0130 0.1263 0.6099 1
S S15 9 0.0137 0.5534 0.0005 1
S S16 9 0.0154 0.1211 0.2702 1
S S17 9 0.0190 0.1313 0.9239 1
S S18 9 0.0207 0.5551 0.3360 1
S S19 9 0.0258 0.5620 0.6683 1
S S20 9 0.1212 0.1062 0.7704 1
S S21 9 0.1266 0.1124 0.1101 1
S S22 9 0.1278 0.3474 0.5028 1
S S23 9 0.1302 0.3594 0.8357 1
S S24 9 0.1308 0.1129 0.4237 1
S S25 9 0.1319 0.3539 0.1663 1
] | 2.412 | 0.0 | 0.4973 | 0.0 |
MP | MgAl2(PO5)2 | data_[Mg2Al4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
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 [7.1573]
_cell_length_b [7.4996]
_cell_length_c [7.0896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgAl2(PO5)2]
_chemical_formula_sum '[Mg2 Al4 P4 O20]'
_cell_volume [333.9659]
_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
Al Al1 4 0.2676 0.2323 0.7727 1
P P2 4 0.2516 0.6143 0.0088 1
O O3 4 0.0535 0.7435 0.9193 1
O O4 4 0.2168 0.0092 0.3176 1
O O5 4 0.2291 0.1722 0.0070 1
O O6 4 0.2660 0.5036 0.1957 1
O O7 4 0.4449 0.7349 0.0778 1
] | 0.162 | 0.135 | 0.0926 | 0.1166 |
MP | ReF7 | data_[Re2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1697]
_cell_length_b [5.2090]
_cell_length_c [9.2969]
_cell_angle_alpha [90.8608]
_cell_angle_beta [93.4184]
_cell_angle_gamma [114.2598]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ReF7]
_chemical_formula_sum '[Re2 F14]'
_cell_volume [227.6259]
_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
[
Re Re0 2 0.1392 0.8683 0.7507 1
F F1 2 0.0590 0.2704 0.0828 1
F F2 2 0.1041 0.9446 0.2268 1
F F3 2 0.1720 0.4136 0.3477 1
F F4 2 0.2239 0.1452 0.6106 1
F F5 2 0.3028 0.6410 0.8402 1
F F6 2 0.3386 0.7736 0.6107 1
F F7 2 0.4242 0.1546 0.8631 1
] | 1.977 | 0.0 | 0.4526 | 0.0 |
MP | RuC | data_[Ru4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.5661]
_cell_length_b [4.5661]
_cell_length_c [4.5661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [RuC]
_chemical_formula_sum '[Ru4 C4]'
_cell_volume [95.1986]
_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
[
Ru Ru0 4 0.0000 0.0000 0.0000 1
C C1 4 0.2500 0.2500 0.7500 1
] | 0.664 | 0.454 | 0.246 | 0.2774 |
MP | KNb(AgSe2)2 | data_[K4Nb4Ag8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [8.3244]
_cell_length_b [19.9638]
_cell_length_c [6.1386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [KNb(AgSe2)2]
_chemical_formula_sum '[K4 Nb4 Ag8 Se16]'
_cell_volume [1020.1468]
_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 0.2500 0.3180 0.1492 1
Nb Nb1 4 0.2500 0.1127 0.8830 1
Ag Ag2 4 0.0000 0.0000 0.9187 1
Ag Ag3 4 0.2500 0.1146 0.3829 1
Se Se4 8 0.0039 0.1186 0.1075 1
Se Se5 4 0.2500 0.0099 0.6496 1
Se Se6 4 0.2500 0.2144 0.6663 1
] | 1.459 | 0.0 | 0.388 | 0.0 |
MP | InSiH11C3Br3N | data_[In4Si4H44C12Br12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3862]
_cell_length_b [11.3784]
_cell_length_c [13.7996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InSiH11C3Br3N]
_chemical_formula_sum '[In4 Si4 H44 C12 Br12 N4]'
_cell_volume [1421.1826]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0260 0.6459 0.8017 1
Si Si1 4 0.3490 0.7138 0.7163 1
H H2 4 0.0936 0.7444 0.1451 1
H H3 4 0.1557 0.6640 0.2456 1
H H4 4 0.2670 0.5742 0.5743 1
H H5 4 0.2853 0.5012 0.6912 1
H H6 4 0.3408 0.6650 0.0646 1
H H7 4 0.3985 0.5801 0.1761 1
H H8 4 0.4198 0.6510 0.8964 1
H H9 4 0.4241 0.1856 0.6479 1
H H10 4 0.4451 0.5377 0.6514 1
H H11 4 0.4691 0.6992 0.3831 1
H H12 4 0.4759 0.1793 0.3571 1
C C13 4 0.3343 0.5682 0.6525 1
C C14 4 0.4079 0.6666 0.1429 1
C C15 4 0.4623 0.7127 0.8495 1
Br Br16 4 0.0254 0.2088 0.0734 1
Br Br17 4 0.1656 0.0324 0.3850 1
Br Br18 4 0.2045 0.0794 0.8283 1
N N19 4 0.1582 0.7481 0.2181 1
] | 3.454 | 0.035 | 0.582 | 0.0411 |
MP | Na5AsO5 | data_[Na20As4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.0370]
_cell_length_b [16.6269]
_cell_length_c [6.5043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Na5AsO5]
_chemical_formula_sum '[Na20 As4 O20]'
_cell_volume [652.8780]
_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 0.1339 0.5854 0.5058 1
Na Na1 4 0.0867 0.2301 0.7500 1
Na Na2 4 0.4241 0.7500 0.0000 1
Na Na3 4 0.4415 0.0893 0.7500 1
As As4 4 0.3066 0.0959 0.2500 1
O O5 8 0.2557 0.1550 0.0353 1
O O6 4 0.1107 0.0201 0.2500 1
O O7 4 0.2563 0.6759 0.7500 1
O O8 4 0.4270 0.5582 0.2500 1
] | 1.683 | 0.003 | 0.4177 | 0.0058 |
MP | Cs2AlInBr6 | data_[Cs8Al4In4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4380]
_cell_length_b [11.4380]
_cell_length_c [11.4380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2AlInBr6]
_chemical_formula_sum '[Cs8 Al4 In4 Br24]'
_cell_volume [1496.3900]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Al Al1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2224 1
] | 2.235 | 0.052 | 0.48 | 0.056 |
MP | Ca8TiMn7O24 | data_[Ca32Ti4Mn28O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [Pm]
_cell_length_a [10.6920]
_cell_length_b [15.1783]
_cell_length_c [10.8364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca8TiMn7O24]
_chemical_formula_sum '[Ca32 Ti4 Mn28 O96]'
_cell_volume [1758.6045]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0037 0.2494 0.9770 1
Ca Ca1 2 0.0042 0.2490 0.4788 1
Ca Ca2 2 0.2457 0.2499 0.7270 1
Ca Ca3 2 0.2461 0.2486 0.2287 1
Ca Ca4 2 0.5049 0.2495 0.9773 1
Ca Ca5 2 0.5050 0.2502 0.4778 1
Ca Ca6 2 0.7449 0.2496 0.2277 1
Ca Ca7 2 0.7453 0.2502 0.7274 1
Ca Ca8 1 0.2538 0.0000 0.2723 1
Ca Ca9 1 0.2543 0.5000 0.7694 1
Ca Ca10 1 0.2544 0.0000 0.7728 1
Ca Ca11 1 0.2555 0.5000 0.2738 1
Ca Ca12 1 0.4956 0.0000 0.5226 1
Ca Ca13 1 0.4956 0.5000 0.5231 1
Ca Ca14 1 0.4957 0.0000 0.0224 1
Ca Ca15 1 0.4969 0.5000 0.0223 1
Ca Ca16 1 0.7527 0.5000 0.2726 1
Ca Ca17 1 0.7543 0.0000 0.2725 1
Ca Ca18 1 0.7544 0.0000 0.7724 1
Ca Ca19 1 0.7551 0.5000 0.7724 1
Ca Ca20 1 0.9947 0.5000 0.0197 1
Ca Ca21 1 0.9955 0.5000 0.5237 1
Ca Ca22 1 0.9956 0.0000 0.5225 1
Ca Ca23 1 0.9962 0.0000 0.0226 1
Ti Ti24 2 0.2499 0.3742 0.9990 1
Ti Ti25 2 0.9997 0.3744 0.2500 1
Mn Mn26 2 0.0002 0.3745 0.7489 1
Mn Mn27 2 0.0003 0.1249 0.7501 1
Mn Mn28 2 0.2501 0.1248 0.4998 1
Mn Mn29 2 0.2507 0.1243 0.0005 1
Mn Mn30 2 0.2512 0.3746 0.5001 1
Mn Mn31 2 0.5000 0.1251 0.7499 1
Mn Mn32 2 0.5001 0.3752 0.2512 1
Mn Mn33 2 0.5002 0.1251 0.2503 1
Mn Mn34 2 0.5012 0.3753 0.7500 1
Mn Mn35 2 0.7491 0.3753 0.0003 1
Mn Mn36 2 0.7499 0.1251 0.5003 1
Mn Mn37 2 0.7499 0.3754 0.5013 1
Mn Mn38 2 0.7500 0.1251 0.9998 1
Mn Mn39 2 0.9990 0.1243 0.2502 1
O O40 2 0.1027 0.3546 0.6027 1
O O41 2 0.1031 0.1452 0.6040 1
O O42 2 0.1033 0.1456 0.1043 1
O O43 2 0.1045 0.3553 0.1051 1
O O44 2 0.1441 0.3556 0.8527 1
O O45 2 0.1467 0.1453 0.3543 1
O O46 2 0.1471 0.1455 0.8540 1
O O47 2 0.1475 0.3557 0.3564 1
O O48 2 0.2871 0.2477 0.0083 1
O O49 2 0.2897 0.2497 0.5100 1
O O50 2 0.3530 0.1047 0.6461 1
O O51 2 0.3530 0.3953 0.6465 1
O O52 2 0.3532 0.1044 0.1465 1
O O53 2 0.3556 0.3942 0.1463 1
O O54 2 0.3970 0.1048 0.3960 1
O O55 2 0.3973 0.1044 0.8961 1
O O56 2 0.3975 0.3943 0.8929 1
O O57 2 0.3976 0.3956 0.3968 1
O O58 2 0.4607 0.2502 0.2596 1
O O59 2 0.4609 0.2501 0.7600 1
O O60 2 0.6022 0.3550 0.1038 1
O O61 2 0.6028 0.3547 0.6037 1
O O62 2 0.6030 0.1452 0.6039 1
O O63 2 0.6030 0.1453 0.1040 1
O O64 2 0.6469 0.1452 0.3539 1
O O65 2 0.6471 0.1453 0.8540 1
O O66 2 0.6473 0.3546 0.8537 1
O O67 2 0.6474 0.3549 0.3538 1
O O68 2 0.7889 0.2501 0.0100 1
O O69 2 0.7894 0.2502 0.5096 1
O O70 2 0.8525 0.3945 0.1436 1
O O71 2 0.8526 0.3955 0.6467 1
O O72 2 0.8527 0.1044 0.1461 1
O O73 2 0.8530 0.1047 0.6460 1
O O74 2 0.8935 0.3942 0.3966 1
O O75 2 0.8968 0.1043 0.3965 1
O O76 2 0.8970 0.1048 0.8961 1
O O77 2 0.8971 0.3950 0.8962 1
O O78 2 0.9605 0.2498 0.7594 1
O O79 2 0.9630 0.2477 0.2589 1
O O80 1 0.0368 0.5000 0.2410 1
O O81 1 0.0392 0.0000 0.7402 1
O O82 1 0.0395 0.0000 0.2404 1
O O83 1 0.0395 0.5000 0.7405 1
O O84 1 0.2105 0.0000 0.9902 1
O O85 1 0.2108 0.0000 0.4903 1
O O86 1 0.2111 0.5000 0.4900 1
O O87 1 0.2131 0.5000 0.9920 1
O O88 1 0.5392 0.0000 0.7403 1
O O89 1 0.5393 0.0000 0.2403 1
O O90 1 0.5394 0.5000 0.2404 1
O O91 1 0.5403 0.5000 0.7395 1
O O92 1 0.7100 0.5000 0.9894 1
O O93 1 0.7102 0.5000 0.4903 1
O O94 1 0.7107 0.0000 0.9903 1
O O95 1 0.7108 0.0000 0.4902 1
] | 0.409 | 0.04 | 0.1793 | 0.0456 |
MP | CuIO4 | data_[Cu4I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5228]
_cell_length_b [6.4428]
_cell_length_c [5.4688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuIO4]
_chemical_formula_sum '[Cu4 I4 O16]'
_cell_volume [370.7604]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0000 0.0000 1
I I1 4 0.2454 0.2500 0.9847 1
O O2 8 0.1597 0.0276 0.1467 1
O O3 4 0.0369 0.2500 0.8446 1
O O4 4 0.1212 0.7500 0.6928 1
] | 0.954 | 0.0 | 0.3064 | 0.0 |
MP | FeOF | data_[Fe4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.3828]
_cell_length_b [7.1496]
_cell_length_c [3.0744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [FeOF]
_chemical_formula_sum '[Fe4 O4 F4]'
_cell_volume [140.2982]
_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 2 0.0000 0.0000 0.0000 1
Fe Fe1 2 0.0000 0.5000 0.5000 1
O O2 4 0.1998 0.5000 0.0000 1
F F3 4 0.0000 0.1916 0.5000 1
] | 1.002 | 0.122 | 0.3152 | 0.108 |
MP | Cr2O3 | data_[Cr32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [9.4369]
_cell_length_b [9.4369]
_cell_length_c [9.4369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Cr2O3]
_chemical_formula_sum '[Cr32 O48]'
_cell_volume [840.3970]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 24 0.0000 0.2500 0.2884 1
Cr Cr1 8 0.0000 0.0000 0.0000 1
O O2 48 0.0926 0.1395 0.6341 1
] | 1.831 | 0.047 | 0.4358 | 0.0518 |
MP | Li4Nb3Ni3(SnO8)2 | data_[Li8Nb6Ni6Sn4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5652]
_cell_length_b [6.0993]
_cell_length_c [9.9500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0901]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Nb3Ni3(SnO8)2]
_chemical_formula_sum '[Li8 Nb6 Ni6 Sn4 O32]'
_cell_volume [641.1816]
_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 0.0083 0.0000 0.5024 1
Li Li1 2 0.0111 0.0000 0.0158 1
Li Li2 2 0.1693 0.5000 0.5926 1
Li Li3 2 0.3372 0.0000 0.1144 1
Nb Nb4 4 0.4130 0.2385 0.7859 1
Nb Nb5 2 0.3291 0.5000 0.2840 1
Ni Ni6 4 0.0855 0.2563 0.2873 1
Ni Ni7 2 0.1686 0.0000 0.7870 1
Sn Sn8 2 0.1574 0.5000 0.0202 1
Sn Sn9 2 0.3239 0.0000 0.4968 1
O O10 4 0.0754 0.2502 0.8980 1
O O11 4 0.2488 0.2799 0.1544 1
O O12 4 0.2653 0.2235 0.6606 1
O O13 4 0.4122 0.2576 0.4021 1
O O14 2 0.0170 0.5000 0.1600 1
O O15 2 0.1581 0.0000 0.4023 1
O O16 2 0.1776 0.5000 0.3993 1
O O17 2 0.3306 0.5000 0.8953 1
O O18 2 0.3331 0.0000 0.9060 1
O O19 2 0.4842 0.0000 0.6537 1
O O20 2 0.4964 0.5000 0.1957 1
O O21 2 0.4979 0.5000 0.6902 1
] | 0.314 | 0.087 | 0.1495 | 0.0835 |
MP | Cd4Se4O15 | data_[Cd8Se8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.6935]
_cell_length_b [8.7328]
_cell_length_c [10.1800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Cd4Se4O15]
_chemical_formula_sum '[Cd8 Se8 O30]'
_cell_volume [761.7398]
_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
[
Cd Cd0 2 0.2954 0.8170 0.3428 1
Cd Cd1 2 0.3053 0.3282 0.9832 1
Cd Cd2 2 0.3087 0.7409 0.9895 1
Cd Cd3 2 0.3193 0.2432 0.3442 1
Se Se4 2 0.0259 0.1604 0.9842 1
Se Se5 2 0.0280 0.5489 0.6491 1
Se Se6 2 0.4248 0.0333 0.6760 1
Se Se7 2 0.4429 0.5293 0.7667 1
O O8 2 0.0689 0.7786 0.6286 1
O O9 2 0.0953 0.1745 0.8593 1
O O10 2 0.1498 0.2981 0.1106 1
O O11 2 0.1508 0.7664 0.1015 1
O O12 2 0.1535 0.8543 0.7551 1
O O13 2 0.1546 0.5404 0.8336 1
O O14 2 0.1547 0.0468 0.3636 1
O O15 2 0.1672 0.5878 0.4152 1
O O16 2 0.2085 0.4462 0.4382 1
O O17 2 0.3891 0.0225 0.2523 1
O O18 2 0.4098 0.5248 0.1549 1
O O19 2 0.4456 0.8648 0.5931 1
O O20 2 0.4616 0.3612 0.8665 1
O O21 2 0.4782 0.1753 0.5880 1
O O22 2 0.4879 0.6681 0.9010 1
] | 0.012 | 0.452 | 0.0122 | 0.2766 |
MP | Mg3BH2O5F | data_[Mg6B2H4O10F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.0253]
_cell_length_b [3.1624]
_cell_length_c [9.0484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Mg3BH2O5F]
_chemical_formula_sum '[Mg6 B2 H4 O10 F2]'
_cell_volume [224.4552]
_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 0.0306 0.5000 0.6574 1
Mg Mg1 1 0.3406 0.5000 0.3732 1
Mg Mg2 1 0.3726 0.0000 0.0289 1
Mg Mg3 1 0.6283 0.5000 0.9647 1
Mg Mg4 1 0.6562 0.0000 0.6198 1
Mg Mg5 1 0.9632 0.0000 0.3376 1
B B6 1 0.3324 0.0000 0.6642 1
B B7 1 0.6657 0.5000 0.3296 1
H H8 1 0.1493 0.5000 0.9788 1
H H9 1 0.1599 0.0000 0.1473 1
H H10 1 0.8674 0.0000 0.0269 1
H H11 1 0.9599 0.0000 0.8243 1
O O12 1 0.1558 0.0000 0.5979 1
O O13 1 0.2054 0.5000 0.9110 1
O O14 1 0.2833 0.0000 0.2028 1
O O15 1 0.3981 0.0000 0.5523 1
O O16 1 0.4447 0.0000 0.8398 1
O O17 1 0.5564 0.5000 0.1539 1
O O18 1 0.5985 0.5000 0.4399 1
O O19 1 0.7978 0.0000 0.0808 1
O O20 1 0.8426 0.5000 0.3954 1
O O21 1 0.9069 0.0000 0.7014 1
F F22 1 0.0888 0.5000 0.2995 1
F F23 1 0.6955 0.5000 0.7828 1
] | 3.8 | 0.0 | 0.6052 | 0.0 |
MP | TiS2 | data_[Ti12S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.0947]
_cell_length_b [7.0947]
_cell_length_c [17.9828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TiS2]
_chemical_formula_sum '[Ti12 S24]'
_cell_volume [783.8944]
_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
[
Ti Ti0 9 0.0284 0.5142 0.5059 1
Ti Ti1 3 0.0000 0.0000 0.3789 1
S S2 9 0.0144 0.5072 0.7530 1
S S3 9 0.1728 0.3457 0.5738 1
S S4 3 0.0000 0.0000 0.2425 1
S S5 3 0.0000 0.0000 0.7555 1
] | 0.777 | 0.168 | 0.2711 | 0.1372 |
MP | Na3Fe(PO4)2 | data_[Na12Fe4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2023]
_cell_length_b [5.0879]
_cell_length_c [14.0740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0153]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3Fe(PO4)2]
_chemical_formula_sum '[Na12 Fe4 P8 O32]'
_cell_volume [658.5456]
_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 0.1691 0.4586 0.1339 1
Na Na1 4 0.0000 0.0493 0.7500 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
P P3 8 0.1680 0.4802 0.3873 1
O O4 8 0.0748 0.2209 0.3851 1
O O5 8 0.1093 0.3271 0.9625 1
O O6 8 0.1653 0.3865 0.7901 1
O O7 8 0.1714 0.1003 0.5847 1
] | 1.654 | 0.0 | 0.4141 | 0.0 |
MP | AlPS4 | data_[Al2P2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P222]
_cell_length_a [5.7123]
_cell_length_b [5.7164]
_cell_length_c [11.4668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [16]
_chemical_formula_structural [AlPS4]
_chemical_formula_sum '[Al2 P2 S8]'
_cell_volume [374.4373]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.5000 0.0000 0.5000 1
P P2 1 0.0000 0.0000 0.5000 1
P P3 1 0.0000 0.5000 0.0000 1
S S4 4 0.1978 0.2764 0.1019 1
S S5 4 0.2236 0.1995 0.6012 1
] | 2.614 | 0.014 | 0.5159 | 0.0199 |
MP | KYMg14O16 | data_[K1Y1Mg14O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.4311]
_cell_length_b [8.6832]
_cell_length_c [8.8729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [KYMg14O16]
_chemical_formula_sum '[K1 Y1 Mg14 O16]'
_cell_volume [341.3959]
_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 0.0000 0.0000 0.5000 1
Y Y1 1 0.0000 0.0000 0.0000 1
Mg Mg2 4 0.0000 0.2571 0.2582 1
Mg Mg3 2 0.5000 0.0000 0.2640 1
Mg Mg4 2 0.5000 0.2523 0.5000 1
Mg Mg5 2 0.5000 0.2616 0.0000 1
Mg Mg6 2 0.5000 0.5000 0.2531 1
Mg Mg7 1 0.0000 0.5000 0.0000 1
Mg Mg8 1 0.0000 0.5000 0.5000 1
O O9 4 0.5000 0.2493 0.2481 1
O O10 2 0.0000 0.0000 0.2397 1
O O11 2 0.0000 0.2616 0.0000 1
O O12 2 0.0000 0.2761 0.5000 1
O O13 2 0.0000 0.5000 0.2448 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 1.849 | 0.167 | 0.4379 | 0.1366 |
MP | KPuCO5 | data_[K2Pu2C2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pu 1.2800 1.7500 0.9675
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.1329]
_cell_length_b [5.1329]
_cell_length_c [10.5630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [KPuCO5]
_chemical_formula_sum '[K2 Pu2 C2 O10]'
_cell_volume [241.0179]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Pu Pu1 2 0.3333 0.6667 0.2500 1
C C2 2 0.3333 0.6667 0.7500 1
O O3 6 0.1876 0.3753 0.7500 1
O O4 4 0.3333 0.6667 0.4230 1
] | 0.434 | 0.0 | 0.1866 | 0.0 |
MP | K3Si6H6N11 | data_[K12Si24H24N44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [10.9086]
_cell_length_b [10.9086]
_cell_length_c [10.9086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [K3Si6H6N11]
_chemical_formula_sum '[K12 Si24 H24 N44]'
_cell_volume [1298.1103]
_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 0.0422 0.4578 0.5422 1
K K1 4 0.1250 0.6250 0.8750 1
Si Si2 24 0.0140 0.8390 0.5651 1
H H3 24 0.0464 0.6289 0.3140 1
N N4 24 0.0286 0.3815 0.2805 1
N N5 12 0.0347 0.8750 0.7153 1
N N6 8 0.0322 0.9678 0.4678 1
] | 3.113 | 0.0 | 0.557 | 0.0 |
MP | LiSnCl3 | data_[Li3Sn3Cl9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.1232]
_cell_length_b [7.1232]
_cell_length_c [9.4435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiSnCl3]
_chemical_formula_sum '[Li3 Sn3 Cl9]'
_cell_volume [414.9692]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.8891 1
Sn Sn1 3 0.0000 0.0000 0.5225 1
Cl Cl2 9 0.0115 0.5057 0.3630 1
] | 0.0 | 0.021 | 0.0 | 0.0275 |
MP | CdH7C3NO6 | data_[Cd4H28C12N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.1244]
_cell_length_b [9.7313]
_cell_length_c [11.1321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CdH7C3NO6]
_chemical_formula_sum '[Cd4 H28 C12 N4 O24]'
_cell_volume [771.7845]
_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
[
Cd Cd0 4 0.1011 0.4954 0.9681 1
H H1 4 0.0086 0.0927 0.1626 1
H H2 4 0.0419 0.2401 0.8145 1
H H3 4 0.1270 0.7724 0.0908 1
H H4 4 0.1608 0.1629 0.2635 1
H H5 4 0.1889 0.1966 0.1161 1
H H6 4 0.2201 0.9834 0.8283 1
H H7 4 0.2366 0.0399 0.1676 1
C C8 4 0.0608 0.7906 0.3847 1
C C9 4 0.1846 0.4689 0.2508 1
C C10 4 0.2435 0.7930 0.0267 1
N N11 4 0.1478 0.1236 0.1778 1
O O12 4 0.0102 0.4668 0.2693 1
O O13 4 0.0764 0.7123 0.4759 1
O O14 4 0.1512 0.9000 0.3643 1
O O15 4 0.1672 0.4039 0.5458 1
O O16 4 0.2271 0.2054 0.4446 1
O O17 4 0.2354 0.9554 0.6483 1
] | 4.753 | 0.095 | 0.6605 | 0.0893 |
MP | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.5199]
_cell_length_b [2.5199]
_cell_length_c [8.3074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [45.6856]
_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
[
C C0 4 0.0000 0.0000 0.0930 1
C C1 4 0.3333 0.6667 0.3445 1
] | 4.522 | 0.148 | 0.6481 | 0.1249 |
MP | Li2FePO4F | data_[Li4Fe2P2O8F2]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3745]
_cell_length_b [5.4458]
_cell_length_c [7.5349]
_cell_angle_alpha [107.7349]
_cell_angle_beta [108.4581]
_cell_angle_gamma [95.0003]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2FePO4F]
_chemical_formula_sum '[Li4 Fe2 P2 O8 F2]'
_cell_volume [195.0876]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1578 0.5452 0.1183 1
Li Li1 1 0.4899 0.9424 0.4784 1
Li Li2 1 0.5153 0.1655 0.8625 1
Li Li3 1 0.7721 0.4480 0.7057 1
Fe Fe4 1 0.0079 0.9985 0.0178 1
Fe Fe5 1 0.9928 0.9987 0.5033 1
P P6 1 0.3446 0.6333 0.7689 1
P P7 1 0.6601 0.3738 0.2607 1
O O8 1 0.1451 0.6537 0.8817 1
O O9 1 0.2796 0.8024 0.6329 1
O O10 1 0.3273 0.3359 0.6559 1
O O11 1 0.3704 0.2567 0.0989 1
O O12 1 0.6421 0.7390 0.9080 1
O O13 1 0.6752 0.6691 0.3689 1
O O14 1 0.7224 0.2353 0.4179 1
O O15 1 0.8513 0.3314 0.1413 1
F F16 1 0.1537 0.8921 0.2736 1
F F17 1 0.8200 0.1106 0.7467 1
] | 4.194 | 0.04 | 0.6294 | 0.0456 |
MP | Cs2HgAu | data_[Cs4Hg2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.3950]
_cell_length_b [14.9490]
_cell_length_c [18.8991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Cs2HgAu]
_chemical_formula_sum '[Cs4 Hg2 Au2]'
_cell_volume [3784.3828]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2241 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.0000 1
Au Au2 2 0.0000 0.0000 0.0000 1
] | 0.093 | 0.476 | 0.0609 | 0.2863 |
MP | Gd10S14O | data_[Gd80S112O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [14.7694]
_cell_length_b [14.7694]
_cell_length_c [19.6084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Gd10S14O]
_chemical_formula_sum '[Gd80 S112 O8]'
_cell_volume [4277.2810]
_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
[
Gd Gd0 32 0.0064 0.1319 0.4326 1
Gd Gd1 32 0.1275 0.2224 0.6718 1
Gd Gd2 16 0.1352 0.1352 0.2500 1
S S3 32 0.0249 0.8678 0.6289 1
S S4 32 0.0382 0.3206 0.9533 1
S S5 32 0.1559 0.1771 0.5318 1
S S6 16 0.1488 0.2500 0.3750 1
O O7 8 0.0000 0.0000 0.0000 1
] | 1.346 | 0.144 | 0.3716 | 0.1224 |
MP | NiH2(SN)4 | data_[Ni8H16S32N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.4584]
_cell_length_b [12.6934]
_cell_length_c [13.8734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NiH2(SN)4]
_chemical_formula_sum '[Ni8 H16 S32 N32]'
_cell_volume [1489.5265]
_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
[
Ni Ni0 8 0.0235 0.0713 0.3755 1
H H1 8 0.0423 0.6340 0.8576 1
H H2 8 0.2101 0.0328 0.8933 1
S S3 8 0.0825 0.2347 0.3737 1
S S4 8 0.1276 0.6313 0.3775 1
S S5 8 0.2180 0.1049 0.6389 1
S S6 8 0.2194 0.6113 0.1117 1
N N7 8 0.0348 0.0704 0.6404 1
N N8 8 0.1842 0.5017 0.6248 1
N N9 8 0.2205 0.7378 0.3745 1
N N10 8 0.2404 0.0399 0.3810 1
] | 0.954 | 0.37 | 0.3064 | 0.2415 |
MP | TaInBi2O7 | data_[Ta4In4Bi8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5759]
_cell_length_b [7.6430]
_cell_length_c [10.8162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [TaInBi2O7]
_chemical_formula_sum '[Ta4 In4 Bi8 O28]'
_cell_volume [626.2876]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.0000 1
In In1 4 0.2500 0.2500 0.2500 1
Bi Bi2 4 0.0000 0.0000 0.5000 1
Bi Bi3 4 0.2500 0.2500 0.7500 1
O O4 16 0.1945 0.0234 0.1260 1
O O5 4 0.0000 0.2500 0.3505 1
O O6 4 0.0000 0.2500 0.6302 1
O O7 4 0.0000 0.2500 0.9583 1
] | 2.323 | 0.044 | 0.4887 | 0.0492 |
MP | NdTlSe2 | data_[Nd3Tl3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3313]
_cell_length_b [4.3313]
_cell_length_c [23.3309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdTlSe2]
_chemical_formula_sum '[Nd3 Tl3 Se6]'
_cell_volume [379.0534]
_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
[
Nd Nd0 3 0.0000 0.0000 0.0000 1
Tl Tl1 3 -0.0000 -0.0000 0.5000 1
Se Se2 6 0.0000 0.0000 0.2633 1
] | 1.226 | 0.0 | 0.3532 | 0.0 |
MP | RbPaF6 | data_[Rb4Pa4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pa 1.5000 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [8.0505]
_cell_length_b [12.0376]
_cell_length_c [7.2033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [RbPaF6]
_chemical_formula_sum '[Rb4 Pa4 F24]'
_cell_volume [698.0640]
_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 0.2500 0.5065 1
Pa Pa1 4 0.2500 0.2500 0.0000 1
F F2 16 0.2381 0.1444 0.2375 1
F F3 8 0.0000 0.1509 0.9829 1
] | 3.984 | 0.0 | 0.6168 | 0.0 |
MP | K2ScAgBr6 | data_[K8Sc4Ag4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0003]
_cell_length_b [11.0003]
_cell_length_c [11.0003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2ScAgBr6]
_chemical_formula_sum '[K8 Sc4 Ag4 Br24]'
_cell_volume [1331.1263]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2415 1
] | 2.836 | 0.007 | 0.5349 | 0.0115 |
MP | Li4FeBi(TeO6)2 | data_[Li4Fe1Bi1Te2O12]
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
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2411]
_cell_length_b [5.4995]
_cell_length_c [7.6238]
_cell_angle_alpha [86.0960]
_cell_angle_beta [89.9811]
_cell_angle_gamma [89.7893]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4FeBi(TeO6)2]
_chemical_formula_sum '[Li4 Fe1 Bi1 Te2 O12]'
_cell_volume [219.2333]
_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 0.0020 0.5573 0.3080 1
Li Li1 1 0.4978 0.0902 0.7639 1
Li Li2 1 0.5068 0.0876 0.3117 1
Li Li3 1 0.9922 0.5373 0.7478 1
Fe Fe4 1 0.5006 0.5165 0.5024 1
Bi Bi5 1 0.9992 0.0028 0.0052 1
Te Te6 1 0.0012 0.0013 0.5017 1
Te Te7 1 0.4992 0.5040 0.0007 1
O O8 1 0.1469 0.9834 0.2616 1
O O9 1 0.1779 0.6888 0.5484 1
O O10 1 0.1994 0.3239 0.9123 1
O O11 1 0.3034 0.1806 0.5509 1
O O12 1 0.3318 0.8080 0.9163 1
O O13 1 0.3707 0.4924 0.2359 1
O O14 1 0.6240 0.4699 0.7620 1
O O15 1 0.6490 0.1779 0.0669 1
O O16 1 0.7127 0.8060 0.4296 1
O O17 1 0.8034 0.2909 0.4366 1
O O18 1 0.8224 0.6524 0.0671 1
O O19 1 0.8592 0.9710 0.7423 1
] | 1.022 | 0.036 | 0.3188 | 0.042 |
MP | YN | data_[Y2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4211]
_cell_length_b [3.4211]
_cell_length_c [6.0220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [YN]
_chemical_formula_sum '[Y2 N2]'
_cell_volume [61.0399]
_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 0.0000 0.0000 0.0000 1
N N1 2 0.3333 0.6667 0.2500 1
] | 0.206 | 0.355 | 0.1105 | 0.2348 |
MP | Ba7Sc6Al2O19 | data_[Ba14Sc12Al4O38]
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
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.8572]
_cell_length_b [5.8572]
_cell_length_c [35.6745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba7Sc6Al2O19]
_chemical_formula_sum '[Ba14 Sc12 Al4 O38]'
_cell_volume [1059.8936]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0536 1
Ba Ba1 4 0.3333 0.6667 0.3276 1
Ba Ba2 4 0.3333 0.6667 0.8926 1
Ba Ba3 2 0.0000 0.0000 0.2500 1
Sc Sc4 4 0.0000 0.0000 0.1484 1
Sc Sc5 4 0.3333 0.6667 0.4213 1
Sc Sc6 4 0.3333 0.6667 0.5055 1
Al Al7 4 0.3333 0.6667 0.7988 1
O O8 12 0.0097 0.5049 0.0381 1
O O9 12 0.1661 0.3322 0.1124 1
O O10 12 0.1683 0.3367 0.6849 1
O O11 2 0.3333 0.6667 0.7500 1
] | 2.421 | 0.0 | 0.4982 | 0.0 |
MP | PWO5 | data_[P4W4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4608]
_cell_length_b [5.4354]
_cell_length_c [6.6641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PWO5]
_chemical_formula_sum '[P4 W4 O20]'
_cell_volume [415.1332]
_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 0.1558 0.7500 0.9722 1
W W1 4 0.0617 0.2500 0.6720 1
O O2 8 0.1265 0.5172 0.8491 1
O O3 4 0.0000 0.0000 0.5000 1
O O4 4 0.0886 0.7500 0.1709 1
O O5 4 0.2123 0.2500 0.5087 1
] | 0.66 | 0.053 | 0.2451 | 0.0569 |
MP | HfCrAgS4 | data_[Hf1Cr1Ag1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.1100]
_cell_length_b [3.5989]
_cell_length_c [6.5549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [HfCrAgS4]
_chemical_formula_sum '[Hf1 Cr1 Ag1 S4]'
_cell_volume [144.0874]
_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
[
Hf Hf0 1 0.0000 0.5000 0.0000 1
Cr Cr1 1 0.5000 0.0000 0.0000 1
Ag Ag2 1 0.5000 0.0000 0.5000 1
S S3 2 0.1799 0.0000 0.2184 1
S S4 2 0.3412 0.5000 0.7892 1
] | 0.337 | 0.022 | 0.157 | 0.0285 |
MP | CsDyS2 | data_[Cs2Dy2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.1102]
_cell_length_b [4.1102]
_cell_length_c [16.0789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsDyS2]
_chemical_formula_sum '[Cs2 Dy2 S4]'
_cell_volume [235.2359]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.2500 1
Dy Dy1 2 0.0000 0.0000 0.0000 1
S S2 4 0.3333 0.6667 0.9092 1
] | 2.224 | 0.0 | 0.4789 | 0.0 |
MP | Tb7PtI12 | data_[Tb21Pt3I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pt 2.2800 1.3500 0.8050
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.7609]
_cell_length_b [15.7609]
_cell_length_c [10.7278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb7PtI12]
_chemical_formula_sum '[Tb21 Pt3 I36]'
_cell_volume [2307.8151]
_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
[
Tb Tb0 18 0.0449 0.1591 0.8535 1
Tb Tb1 3 0.0000 0.0000 0.5000 1
Pt Pt2 3 0.0000 0.0000 0.0000 1
I I3 18 0.0197 0.5862 0.6607 1
I I4 18 0.0518 0.1823 0.3393 1
] | 0.096 | 0.0 | 0.0624 | 0.0 |
MP | KNa(BH4)2 | data_[K1Na1B2H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.7035]
_cell_length_b [4.7035]
_cell_length_c [7.2944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [KNa(BH4)2]
_chemical_formula_sum '[K1 Na1 B2 H8]'
_cell_volume [139.7534]
_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 0.0000 0.0000 0.1586 1
Na Na1 1 0.3333 0.6667 0.6895 1
B B2 1 0.3333 0.6667 0.3396 1
B B3 1 0.6667 0.3333 0.8492 1
H H4 3 0.0482 0.5241 0.3944 1
H H5 3 0.3818 0.1909 0.7918 1
H H6 1 0.3333 0.6667 0.1712 1
H H7 1 0.6667 0.3333 0.0171 1
] | 6.187 | 0.009 | 0.7269 | 0.014 |
MP | Fe2C2O7 | data_[Fe12C12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.7572]
_cell_length_b [8.5597]
_cell_length_c [8.3838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Fe2C2O7]
_chemical_formula_sum '[Fe12 C12 O42]'
_cell_volume [1058.9401]
_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
[
Fe Fe0 4 0.0009 0.9986 0.7151 1
Fe Fe1 4 0.1664 0.4999 0.7440 1
Fe Fe2 4 0.1672 0.5010 0.1780 1
C C3 4 0.0014 0.3343 0.2657 1
C C4 4 0.1682 0.8317 0.2680 1
C C5 4 0.1704 0.8313 0.7261 1
O O6 4 0.0360 0.2050 0.2156 1
O O7 4 0.0481 0.4618 0.2640 1
O O8 4 0.0812 0.3379 0.6820 1
O O9 4 0.0864 0.8457 0.2128 1
O O10 4 0.1230 0.9448 0.7835 1
O O11 4 0.1312 0.7062 0.6711 1
O O12 4 0.1696 0.4999 0.9617 1
O O13 4 0.2079 0.6974 0.2679 1
O O14 4 0.2116 0.9523 0.3238 1
O O15 4 0.2423 0.3410 0.2761 1
O O16 2 0.0000 0.9997 0.5000 1
] | 2.16 | 0.067 | 0.4723 | 0.0682 |
MP | KLaTa2O7 | data_[K2La2Ta4O14]
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
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.9095]
_cell_length_b [3.9218]
_cell_length_c [22.3346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [KLaTa2O7]
_chemical_formula_sum '[K2 La2 Ta4 O14]'
_cell_volume [342.4394]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.2349 1
La La1 2 0.0000 0.0000 0.9989 1
Ta Ta2 2 0.5000 0.0000 0.3964 1
Ta Ta3 2 0.5000 0.0000 0.6025 1
O O4 2 0.0000 0.0000 0.4168 1
O O5 2 0.0000 0.0000 0.5839 1
O O6 2 0.5000 0.0000 0.0848 1
O O7 2 0.5000 0.0000 0.3163 1
O O8 2 0.5000 0.0000 0.5005 1
O O9 2 0.5000 0.0000 0.6836 1
O O10 2 0.5000 0.0000 0.9163 1
] | 2.264 | 0.038 | 0.4829 | 0.0438 |
MP | Li9S3N | data_[Li9S3N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.5161]
_cell_length_b [5.5161]
_cell_length_c [5.5161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Li9S3N]
_chemical_formula_sum '[Li9 S3 N1]'
_cell_volume [167.8373]
_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 8 0.2176 0.2176 0.2176 1
Li Li1 1 0.5000 0.5000 0.5000 1
S S2 3 0.0000 0.5000 0.5000 1
N N3 1 0.0000 0.0000 0.0000 1
] | 2.427 | 0.008 | 0.4987 | 0.0128 |
MP | Rb2Sb2OF10 | data_[Rb8Sb8O4F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [8.2032]
_cell_length_b [15.5842]
_cell_length_c [11.1747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.2485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Sb2OF10]
_chemical_formula_sum '[Rb8 Sb8 O4 F40]'
_cell_volume [1090.3682]
_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 0.2150 0.1837 0.4678 1
Rb Rb1 4 0.4650 0.0430 0.1710 1
Sb Sb2 4 0.0684 0.5718 0.8073 1
Sb Sb3 4 0.3303 0.7429 0.5477 1
O O4 4 0.2942 0.6573 0.9264 1
F F5 4 0.0627 0.6916 0.3778 1
F F6 4 0.0687 0.1299 0.8902 1
F F7 4 0.1231 0.1269 0.6727 1
F F8 4 0.1529 0.5149 0.3139 1
F F9 4 0.1892 0.5036 0.9936 1
F F10 4 0.2076 0.7016 0.1283 1
F F11 4 0.2399 0.5052 0.7797 1
F F12 4 0.3950 0.6442 0.6763 1
F F13 4 0.3977 0.2096 0.2725 1
F F14 4 0.4754 0.6856 0.4860 1
] | 3.772 | 0.0 | 0.6034 | 0.0 |
MP | CS14 | data_[C3S42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.5954]
_cell_length_b [11.5954]
_cell_length_c [12.9418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CS14]
_chemical_formula_sum '[C3 S42]'
_cell_volume [1506.9450]
_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
[
C C0 3 0.0000 0.0000 0.5000 1
S S1 18 0.0000 0.2898 0.0000 1
S S2 18 0.0864 0.5432 0.7534 1
S S3 6 0.0000 0.0000 0.3798 1
] | 2.557 | 0.0 | 0.5108 | 0.0 |
MP | Na2Nb18Tl7(PO8)9 | data_[Na2Nb18Tl7P9O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6165]
_cell_length_b [8.6246]
_cell_length_c [23.5714]
_cell_angle_alpha [90.3671]
_cell_angle_beta [90.0447]
_cell_angle_gamma [104.7963]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2Nb18Tl7(PO8)9]
_chemical_formula_sum '[Na2 Nb18 Tl7 P9 O72]'
_cell_volume [1693.5621]
_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 0.0046 0.0011 0.0001 1
Na Na1 1 0.6738 0.6693 0.3316 1
Nb Nb2 1 0.0205 0.6901 0.4499 1
Nb Nb3 1 0.1519 0.3291 0.5094 1
Nb Nb4 1 0.2529 0.3672 0.2826 1
Nb Nb5 1 0.2949 0.4137 0.0496 1
Nb Nb6 1 0.3040 0.9832 0.5526 1
Nb Nb7 1 0.3149 0.5250 0.8223 1
Nb Nb8 1 0.3488 0.0309 0.1159 1
Nb Nb9 1 0.4770 0.6746 0.1782 1
Nb Nb10 1 0.5791 0.7026 0.9504 1
Nb Nb11 1 0.6153 0.7539 0.7190 1
Nb Nb12 1 0.6364 0.3194 0.2176 1
Nb Nb13 1 0.6627 0.8599 0.4870 1
Nb Nb14 1 0.6762 0.3765 0.7780 1
Nb Nb15 1 0.7973 0.0151 0.8477 1
Nb Nb16 1 0.9202 0.0292 0.6208 1
Nb Nb17 1 0.9568 0.6529 0.8858 1
Nb Nb18 1 0.9668 0.0753 0.3799 1
Nb Nb19 1 0.9918 0.1905 0.1540 1
Tl Tl20 1 0.0415 0.4813 0.6461 1
Tl Tl21 1 0.1952 0.8038 0.2932 1
Tl Tl22 1 0.2870 0.0617 0.8338 1
Tl Tl23 1 0.5226 0.2000 0.4107 1
Tl Tl24 1 0.6104 0.2051 0.9723 1
Tl Tl25 1 0.7674 0.5980 0.5852 1
Tl Tl26 1 0.8701 0.5506 0.0827 1
P P27 1 0.0257 0.2462 0.7478 1
P P28 1 0.0702 0.3080 0.9258 1
P P29 1 0.2275 0.7717 0.0006 1
P P30 1 0.3681 0.5915 0.4080 1
P P31 1 0.4054 0.6369 0.5882 1
P P32 1 0.5715 0.1089 0.6642 1
P P33 1 0.6960 0.9242 0.0756 1
P P34 1 0.7418 0.9755 0.2556 1
P P35 1 0.8969 0.4347 0.3334 1
O O36 1 0.0095 0.2338 0.5666 1
O O37 1 0.0341 0.8907 0.3932 1
O O38 1 0.0402 0.5045 0.4902 1
O O39 1 0.0424 0.1706 0.6885 1
O O40 1 0.0625 0.2018 0.4449 1
O O41 1 0.0667 0.4782 0.3067 1
O O42 1 0.0874 0.3356 0.0965 1
O O43 1 0.1015 0.7836 0.9551 1
O O44 1 0.1084 0.9673 0.6021 1
O O45 1 0.1312 0.2858 0.2160 1
O O46 1 0.1431 0.1879 0.3301 1
O O47 1 0.1513 0.0510 0.1422 1
O O48 1 0.1526 0.2842 0.9827 1
O O49 1 0.1570 0.8454 0.4986 1
O O50 1 0.1586 0.6321 0.8447 1
O O51 1 0.1837 0.6048 0.0287 1
O O52 1 0.1850 0.3728 0.7604 1
O O53 1 0.1994 0.3349 0.8785 1
O O54 1 0.2187 0.9004 0.0464 1
O O55 1 0.2309 0.6774 0.4027 1
O O56 1 0.2827 0.4742 0.5764 1
O O57 1 0.2970 0.1806 0.5196 1
O O58 1 0.3151 0.7686 0.5929 1
O O59 1 0.3353 0.5791 0.2361 1
O O60 1 0.3359 0.4608 0.4537 1
O O61 1 0.3691 0.8435 0.1577 1
O O62 1 0.3698 0.2308 0.0613 1
O O63 1 0.3848 0.5371 0.1158 1
O O64 1 0.3900 0.5136 0.3496 1
O O65 1 0.3967 0.8133 0.9740 1
O O66 1 0.4162 0.6637 0.7634 1
O O67 1 0.4405 0.3024 0.2698 1
O O68 1 0.4466 0.1082 0.6171 1
O O69 1 0.4636 0.6147 0.8837 1
O O70 1 0.4704 0.5251 0.9995 1
O O71 1 0.4793 0.3738 0.8109 1
O O72 1 0.4889 0.1819 0.1658 1
O O73 1 0.4948 0.9633 0.5061 1
O O74 1 0.4972 0.6281 0.6442 1
O O75 1 0.5289 0.6667 0.5390 1
O O76 1 0.5291 0.7190 0.4194 1
O O77 1 0.5310 0.9405 0.6915 1
O O78 1 0.5618 0.0132 0.0698 1
O O79 1 0.5625 0.2312 0.7116 1
O O80 1 0.6160 0.8141 0.2440 1
O O81 1 0.6217 0.5189 0.1897 1
O O82 1 0.6571 0.1115 0.2615 1
O O83 1 0.6607 0.9146 0.9064 1
O O84 1 0.6620 0.7962 0.1224 1
O O85 1 0.6924 0.5639 0.7291 1
O O86 1 0.6977 0.1780 0.8282 1
O O87 1 0.7074 0.8703 0.7845 1
O O88 1 0.7196 0.8435 0.0183 1
O O89 1 0.7412 0.1522 0.6376 1
O O90 1 0.7652 0.0036 0.4314 1
O O91 1 0.7679 0.6331 0.9390 1
O O92 1 0.7716 0.4463 0.2870 1
O O93 1 0.7937 0.9316 0.5540 1
O O94 1 0.8103 0.8567 0.6683 1
O O95 1 0.8184 0.5184 0.8324 1
O O96 1 0.8192 0.7090 0.4765 1
O O97 1 0.8227 0.9502 0.3129 1
O O98 1 0.8255 0.3038 0.1726 1
O O99 1 0.8534 0.2674 0.3605 1
O O100 1 0.8575 0.0505 0.0872 1
O O101 1 0.8700 0.0098 0.2086 1
O O102 1 0.8879 0.5648 0.3783 1
O O103 1 0.8902 0.3327 0.7439 1
O O104 1 0.9428 0.1460 0.9150 1
O O105 1 0.9489 0.8531 0.8603 1
O O106 1 0.9851 0.4432 0.9307 1
O O107 1 0.9970 0.1166 0.7938 1
] | 2.222 | 0.0 | 0.4787 | 0.0 |
MP | Ag(AuF4)2 | data_[Ag2Au4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5412]
_cell_length_b [11.3846]
_cell_length_c [7.6563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.3422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag(AuF4)2]
_chemical_formula_sum '[Ag2 Au4 F16]'
_cell_volume [356.9990]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.5000 0.0000 0.0000 1
Au Au1 4 0.2557 0.1802 0.4868 1
F F2 4 0.0350 0.5868 0.3105 1
F F3 4 0.1094 0.1739 0.8053 1
F F4 4 0.4046 0.0317 0.6700 1
F F5 4 0.4420 0.7252 0.2298 1
] | 0.258 | 0.0 | 0.1301 | 0.0 |
MP | Ca4AlSiH24SO16F13 | data_[Ca16Al4Si4H96S4O64F52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
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/c]
_cell_length_a [16.9142]
_cell_length_b [16.9132]
_cell_length_c [11.9488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca4AlSiH24SO16F13]
_chemical_formula_sum '[Ca16 Al4 Si4 H96 S4 O64 F52]'
_cell_volume [2419.4242]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0003 0.2053 0.5796 1
Ca Ca1 8 0.1636 0.0383 0.9142 1
Al Al2 4 0.0000 0.0000 0.0000 1
Si Si3 4 0.2500 0.2500 0.0000 1
H H4 8 0.0411 0.3749 0.0578 1
H H5 8 0.0950 0.1447 0.2293 1
H H6 8 0.0957 0.4878 0.7498 1
H H7 8 0.0961 0.2376 0.2507 1
H H8 8 0.1142 0.3956 0.7677 1
H H9 8 0.1239 0.3661 0.0390 1
H H10 8 0.1372 0.2793 0.5241 1
H H11 8 0.1374 0.4708 0.5252 1
H H12 8 0.1645 0.1147 0.5395 1
H H13 8 0.2207 0.2698 0.7089 1
H H14 8 0.2328 0.3745 0.4408 1
H H15 8 0.2406 0.4805 0.7103 1
S S16 4 0.0000 0.3749 0.2500 1
O O17 8 0.0003 0.4260 0.1478 1
O O18 8 0.0546 0.3449 0.0016 1
O O19 8 0.0952 0.1963 0.1913 1
O O20 8 0.1021 0.3237 0.3524 1
O O21 8 0.1488 0.2517 0.6076 1
O O22 8 0.1536 0.4463 0.8101 1
O O23 8 0.1974 0.0958 0.5022 1
O O24 8 0.2081 0.4998 0.6073 1
F F25 8 0.0394 0.0308 0.1793 1
F F26 8 0.0818 0.0904 0.6022 1
F F27 8 0.1174 0.2794 0.8304 1
F F28 8 0.1204 0.0514 0.0604 1
F F29 8 0.1953 0.2026 0.0596 1
F F30 8 0.2321 0.1656 0.9051 1
F F31 4 0.0000 0.1277 0.7500 1
] | 5.525 | 0.021 | 0.6982 | 0.0275 |
MP | NaFe(WO4)2 | data_[Na2Fe2W4O16]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.0260]
_cell_length_b [5.8297]
_cell_length_c [5.0778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NaFe(WO4)2]
_chemical_formula_sum '[Na2 Fe2 W4 O16]'
_cell_volume [296.7493]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.5000 0.3123 0.2500 1
Fe Fe1 2 0.0000 0.3392 0.2500 1
W W2 4 0.2356 0.1763 0.7605 1
O O3 4 0.1075 0.3751 0.5915 1
O O4 4 0.1251 0.1248 0.0774 1
O O5 4 0.3290 0.0906 0.4486 1
O O6 4 0.3541 0.3767 0.8785 1
] | 1.917 | 0.003 | 0.4458 | 0.0058 |
MP | BaNdAgS3 | data_[Ba4Nd4Ag4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2146]
_cell_length_b [13.8531]
_cell_length_c [10.6485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaNdAgS3]
_chemical_formula_sum '[Ba4 Nd4 Ag4 S12]'
_cell_volume [621.7161]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2548 0.2500 1
Nd Nd1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.4677 0.7500 1
S S3 8 0.0000 0.3635 0.5563 1
S S4 4 0.0000 0.0773 0.7500 1
] | 1.662 | 0.0 | 0.4151 | 0.0 |
MP | SmCuSeO | data_[Sm2Cu2Se2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9702]
_cell_length_b [3.9702]
_cell_length_c [8.7865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SmCuSeO]
_chemical_formula_sum '[Sm2 Cu2 Se2 O2]'
_cell_volume [138.5009]
_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
[
Sm Sm0 2 0.0000 0.5000 0.6339 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Se Se2 2 0.0000 0.5000 0.1771 1
O O3 2 0.0000 0.0000 0.5000 1
] | 1.286 | 0.002 | 0.3626 | 0.0042 |
MP | LiFeF3 | data_[Li4Fe4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [5.1664]
_cell_length_b [8.7244]
_cell_length_c [4.8319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li4 Fe4 F12]'
_cell_volume [217.7903]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.4986 0.7500 1
Fe Fe1 4 0.0000 0.1654 0.2500 1
F F2 8 0.1529 0.3390 0.0006 1
F F3 4 0.1825 0.0000 0.0000 1
] | 3.72 | 0.036 | 0.6 | 0.042 |
MP | Ba4(PtO3)3 | data_[Ba12Pt9O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7617]
_cell_length_b [10.1956]
_cell_length_c [10.2404]
_cell_angle_alpha [60.5648]
_cell_angle_beta [89.9447]
_cell_angle_gamma [89.8142]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba4(PtO3)3]
_chemical_formula_sum '[Ba12 Pt9 O27]'
_cell_volume [796.6948]
_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 1 0.0002 0.3541 0.6432 1
Ba Ba1 1 0.2495 0.7021 0.3256 1
Ba Ba2 1 0.2517 0.3274 0.9791 1
Ba Ba3 1 0.2521 0.9969 0.6669 1
Ba Ba4 1 0.4945 0.6595 0.9922 1
Ba Ba5 1 0.4969 0.3347 0.6593 1
Ba Ba6 1 0.5031 0.0068 0.3295 1
Ba Ba7 1 0.7478 0.3221 0.0039 1
Ba Ba8 1 0.7485 0.0244 0.6609 1
Ba Ba9 1 0.7503 0.6784 0.3025 1
Ba Ba10 1 0.9979 0.0066 0.3405 1
Ba Ba11 1 0.9990 0.6405 0.9929 1
Pt Pt12 1 0.0031 0.9999 0.9239 1
Pt Pt13 1 0.0917 0.6563 0.6704 1
Pt Pt14 1 0.2457 0.4114 0.2587 1
Pt Pt15 1 0.3410 0.9999 0.0021 1
Pt Pt16 1 0.4146 0.6597 0.6691 1
Pt Pt17 1 0.5841 0.3371 0.3352 1
Pt Pt18 1 0.6631 0.9992 0.0031 1
Pt Pt19 1 0.7525 0.7347 0.5930 1
Pt Pt20 1 0.9069 0.3346 0.3366 1
O O21 1 0.0221 0.1661 0.5099 1
O O22 1 0.0604 0.4924 0.3261 1
O O23 1 0.0639 0.3271 0.1927 1
O O24 1 0.1847 0.8506 0.0001 1
O O25 1 0.1889 0.1462 0.8444 1
O O26 1 0.2282 0.0093 0.1725 1
O O27 1 0.2502 0.8206 0.5184 1
O O28 1 0.2526 0.6596 0.8175 1
O O29 1 0.2558 0.5146 0.6563 1
O O30 1 0.4283 0.3327 0.1903 1
O O31 1 0.4285 0.4917 0.3267 1
O O32 1 0.4714 0.1716 0.5093 1
O O33 1 0.5005 0.9944 0.8492 1
O O34 1 0.5014 0.8516 0.1477 1
O O35 1 0.5024 0.1490 0.9960 1
O O36 1 0.5300 0.4898 0.8376 1
O O37 1 0.5673 0.6652 0.5153 1
O O38 1 0.5711 0.8059 0.6708 1
O O39 1 0.7441 0.4900 0.1704 1
O O40 1 0.7452 0.3502 0.4781 1
O O41 1 0.7454 0.1881 0.3372 1
O O42 1 0.7735 0.0007 0.1765 1
O O43 1 0.8170 0.1485 0.8517 1
O O44 1 0.8214 0.8521 0.9985 1
O O45 1 0.9335 0.8016 0.6746 1
O O46 1 0.9394 0.6672 0.5125 1
O O47 1 0.9785 0.4779 0.8382 1
] | 1.515 | 0.0 | 0.3957 | 0.0 |
MP | Ba3Fe2Cl2O5 | data_[Ba12Fe8Cl8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [10.1364]
_cell_length_b [10.1364]
_cell_length_c [10.1364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Ba3Fe2Cl2O5]
_chemical_formula_sum '[Ba12 Fe8 Cl8 O20]'
_cell_volume [1041.4702]
_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 12 0.0000 0.2500 0.4068 1
Fe Fe1 8 0.0939 0.0939 0.0939 1
Cl Cl2 8 0.1934 0.3066 0.6934 1
O O3 12 0.0000 0.2500 0.1432 1
O O4 8 0.0119 0.4881 0.5119 1
] | 2.447 | 0.0 | 0.5006 | 0.0 |
MP | NaLi5N2 | data_[Na1Li5N2]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.8631]
_cell_length_b [3.6477]
_cell_length_c [7.3447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NaLi5N2]
_chemical_formula_sum '[Na1 Li5 N2]'
_cell_volume [102.1655]
_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 0.2967 0.5000 0.1251 1
Li Li1 1 0.0282 0.5000 0.7568 1
Li Li2 1 0.4653 0.5000 0.4629 1
Li Li3 1 0.4753 0.0000 0.6378 1
Li Li4 1 0.6206 0.0000 0.9289 1
Li Li5 1 0.9126 0.0000 0.3505 1
N N6 1 0.4151 0.0000 0.3580 1
N N7 1 0.5421 0.5000 0.7980 1
] | 0.739 | 0.063 | 0.2629 | 0.0651 |
MP | EuGdTi2O7 | data_[Eu4Gd4Ti8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2406]
_cell_length_b [7.3054]
_cell_length_c [10.3063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [EuGdTi2O7]
_chemical_formula_sum '[Eu4 Gd4 Ti8 O28]'
_cell_volume [545.1533]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.0000 0.0000 1
Eu Eu1 4 0.2500 0.2500 0.2500 1
Ti Ti2 4 0.0000 0.0000 0.5000 1
Ti Ti3 4 0.2500 0.2500 0.7500 1
O O4 16 0.2020 0.0498 0.6243 1
O O5 4 0.0000 0.2500 0.1230 1
O O6 4 0.0000 0.2500 0.4246 1
O O7 4 0.0000 0.2500 0.8266 1
] | 0.004 | 0.044 | 0.0051 | 0.0492 |
MP | Li(CoO2)3 | data_[Li2Co6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9138]
_cell_length_b [4.9319]
_cell_length_c [10.4674]
_cell_angle_alpha [90.3491]
_cell_angle_beta [103.2371]
_cell_angle_gamma [119.4582]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li(CoO2)3]
_chemical_formula_sum '[Li2 Co6 O12]'
_cell_volume [212.8857]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1671 0.9058 0.7460 1
Li Li1 1 0.8317 0.0763 0.2450 1
Co Co2 1 0.0028 0.1690 0.5071 1
Co Co3 1 0.3336 0.8339 0.4978 1
Co Co4 1 0.3373 0.0006 0.0043 1
Co Co5 1 0.6544 0.4944 0.4915 1
Co Co6 1 0.6626 0.6685 0.9970 1
Co Co7 1 0.9971 0.3344 0.9956 1
O O8 1 0.0502 0.0319 0.0945 1
O O9 1 0.0711 0.5443 0.5966 1
O O10 1 0.2480 0.4561 0.4019 1
O O11 1 0.2718 0.2977 0.9048 1
O O12 1 0.3842 0.1801 0.5989 1
O O13 1 0.4215 0.7130 0.1009 1
O O14 1 0.5799 0.9515 0.8987 1
O O15 1 0.6098 0.1165 0.4005 1
O O16 1 0.7346 0.3673 0.0943 1
O O17 1 0.7347 0.8790 0.5986 1
O O18 1 0.9413 0.6438 0.9041 1
O O19 1 0.9532 0.8290 0.4018 1
] | 0.3 | 0.109 | 0.1447 | 0.0992 |
MP | LiAlSiO5 | data_[Li4Al4Si4O20]
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
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 [10.4705]
_cell_length_b [8.2704]
_cell_length_c [5.0467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiAlSiO5]
_chemical_formula_sum '[Li4 Al4 Si4 O20]'
_cell_volume [437.0234]
_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 0.1885 0.6886 0.2450 1
Al Al1 4 0.1596 0.0815 0.2496 1
Si Si2 4 0.1453 0.8742 0.7501 1
O O3 4 0.0056 0.1579 0.3014 1
O O4 4 0.0097 0.5890 0.2371 1
O O5 4 0.1774 0.8988 0.4329 1
O O6 4 0.1905 0.0385 0.9108 1
O O7 4 0.2256 0.7197 0.8656 1
] | 0.002 | 0.271 | 0.0029 | 0.1943 |
MP | RbOsNO3 | data_[Rb4Os4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.8395]
_cell_length_b [5.9690]
_cell_length_c [14.2216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [RbOsNO3]
_chemical_formula_sum '[Rb4 Os4 N4 O12]'
_cell_volume [495.7111]
_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 0.0280 0.7514 0.8754 1
Os Os1 4 0.0365 0.2485 0.1292 1
N N2 4 0.0126 0.9810 0.4374 1
O O3 4 0.0162 0.5115 0.4413 1
O O4 4 0.1546 0.7541 0.2748 1
O O5 4 0.1748 0.7452 0.6673 1
] | 2.925 | 0.047 | 0.5422 | 0.0518 |
MP | Rb18Mg6B29O58F | data_[Rb72Mg24B116O232F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.2016]
_cell_length_b [20.0202]
_cell_length_c [31.5030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb18Mg6B29O58F]
_chemical_formula_sum '[Rb72 Mg24 B116 O232 F4]'
_cell_volume [7064.7776]
_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 0.0165 0.1923 0.5650 1
Rb Rb1 8 0.0217 0.5267 0.9370 1
Rb Rb2 8 0.0386 0.1518 0.4285 1
Rb Rb3 8 0.1075 0.3737 0.6200 1
Rb Rb4 8 0.1460 0.3195 0.0979 1
Rb Rb5 8 0.1542 0.0255 0.6085 1
Rb Rb6 8 0.1564 0.0077 0.2336 1
Rb Rb7 8 0.1572 0.3363 0.7310 1
Rb Rb8 8 0.1792 0.3189 0.2297 1
Mg Mg9 8 0.1652 0.0388 0.8453 1
Mg Mg10 8 0.1870 0.3380 0.4882 1
Mg Mg11 8 0.2228 0.3469 0.8393 1
B B12 8 0.0096 0.1258 0.6902 1
B B13 8 0.0175 0.2447 0.8263 1
B B14 8 0.0453 0.1733 0.1965 1
B B15 8 0.0529 0.3638 0.9696 1
B B16 8 0.0878 0.4560 0.1801 1
B B17 8 0.0881 0.4689 0.8212 1
B B18 8 0.1257 0.2401 0.3336 1
B B19 8 0.1300 0.1115 0.3299 1
B B20 8 0.1450 0.9527 0.4393 1
B B21 8 0.1578 0.6841 0.8961 1
B B22 8 0.1859 0.0410 0.4927 1
B B23 8 0.1871 0.1906 0.6617 1
B B24 8 0.2398 0.3455 0.9295 1
B B25 8 0.2438 0.4222 0.9933 1
B B26 4 0.0000 0.4963 0.2500 1
O O27 8 0.0005 0.5073 0.8427 1
O O28 8 0.0153 0.1117 0.3111 1
O O29 8 0.0184 0.2325 0.3064 1
O O30 8 0.0429 0.0661 0.8043 1
O O31 8 0.0625 0.1845 0.8096 1
O O32 8 0.0659 0.3551 0.5297 1
O O33 8 0.0764 0.4604 0.7775 1
O O34 8 0.0767 0.3025 0.8217 1
O O35 8 0.0805 0.4543 0.2241 1
O O36 8 0.0864 0.2707 0.3744 1
O O37 8 0.0917 0.2426 0.6528 1
O O38 8 0.1004 0.0644 0.9011 1
O O39 8 0.1134 0.4066 0.9967 1
O O40 8 0.1153 0.3424 0.4329 1
O O41 8 0.1177 0.6693 0.4373 1
O O42 8 0.1318 0.1323 0.6836 1
O O43 8 0.1363 0.0196 0.4536 1
O O44 8 0.1628 0.1710 0.2060 1
O O45 8 0.1732 0.4232 0.1585 1
O O46 8 0.1742 0.1057 0.5041 1
O O47 8 0.1758 0.1717 0.3445 1
O O48 8 0.1775 0.4414 0.8439 1
O O49 8 0.1945 0.0553 0.3338 1
O O50 8 0.1989 0.1160 0.0411 1
O O51 8 0.1992 0.0942 0.9656 1
O O52 8 0.2073 0.1788 0.1055 1
O O53 8 0.2172 0.2804 0.3131 1
O O54 8 0.2299 0.1664 0.6193 1
O O55 8 0.2471 0.0053 0.0174 1
F F56 4 0.2500 0.2500 0.5000 1
] | 3.825 | 0.0 | 0.6068 | 0.0 |
MP | Ca3SbI3 | data_[Ca24Sb8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4_132]
_cell_length_a [12.8469]
_cell_length_b [12.8469]
_cell_length_c [12.8469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [214]
_chemical_formula_structural [Ca3SbI3]
_chemical_formula_sum '[Ca24 Sb8 I24]'
_cell_volume [2120.2928]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 24 0.1160 0.3660 0.1250 1
Sb Sb1 8 0.1250 0.1250 0.1250 1
I I2 24 0.1232 0.1268 0.6250 1
] | 1.855 | 0.0 | 0.4387 | 0.0 |
MP | Na3BrO | data_[Na3Br1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6016]
_cell_length_b [4.6016]
_cell_length_c [4.6016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Na3BrO]
_chemical_formula_sum '[Na3 Br1 O1]'
_cell_volume [97.4346]
_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 3 0.0000 0.5000 0.5000 1
Br Br1 1 0.0000 0.0000 0.0000 1
O O2 1 0.5000 0.5000 0.5000 1
] | 1.881 | 0.0 | 0.4417 | 0.0 |
MP | Gd2CdS4 | data_[Gd8Cd4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.3712]
_cell_length_b [8.3712]
_cell_length_c [8.6606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Gd2CdS4]
_chemical_formula_sum '[Gd8 Cd4 S16]'
_cell_volume [606.9064]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.1393 0.2500 0.1250 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
S S2 16 0.0678 0.1935 0.8170 1
] | 1.42 | 0.078 | 0.3824 | 0.0768 |
MP | Na7Co3O8 | data_[Na14Co6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5178]
_cell_length_b [8.2411]
_cell_length_c [10.4668]
_cell_angle_alpha [89.6246]
_cell_angle_beta [89.4225]
_cell_angle_gamma [88.8895]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na7Co3O8]
_chemical_formula_sum '[Na14 Co6 O16]'
_cell_volume [475.8303]
_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 0.1414 0.6215 0.1744 1
Na Na1 2 0.2568 0.8825 0.5270 1
Na Na2 2 0.2778 0.3500 0.0203 1
Na Na3 2 0.2839 0.1141 0.2764 1
Na Na4 2 0.2863 0.6150 0.7593 1
Na Na5 2 0.4761 0.8773 0.1263 1
Na Na6 2 0.4800 0.6326 0.3793 1
Co Co7 2 0.1182 0.1609 0.6964 1
Co Co8 2 0.1362 0.8914 0.9213 1
Co Co9 2 0.1363 0.3784 0.4375 1
O O10 2 0.2045 0.5718 0.5402 1
O O11 2 0.2055 0.8442 0.3077 1
O O12 2 0.2057 0.0692 0.0392 1
O O13 2 0.2339 0.1807 0.5140 1
O O14 2 0.2398 0.6912 0.9739 1
O O15 2 0.2432 0.9409 0.7553 1
O O16 2 0.2605 0.3967 0.2773 1
O O17 2 0.2615 0.3157 0.7910 1
] | 1.372 | 0.053 | 0.3755 | 0.0569 |
MP | KVPO4F | data_[K8V8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
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 [Pna2_1]
_cell_length_a [13.0412]
_cell_length_b [6.4982]
_cell_length_c [10.8380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KVPO4F]
_chemical_formula_sum '[K8 V8 P8 O32 F8]'
_cell_volume [918.4595]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1033 0.7015 0.0600 1
K K1 4 0.1216 0.2756 0.8009 1
V V2 4 0.1155 0.9947 0.5032 1
V V3 4 0.2467 0.2495 0.2521 1
P P4 4 0.0012 0.8339 0.7542 1
P P5 4 0.1804 0.4976 0.5042 1
O O6 4 0.0102 0.0272 0.3706 1
O O7 4 0.0163 0.9854 0.6440 1
O O8 4 0.0941 0.3021 0.2317 1
O O9 4 0.0976 0.6967 0.7728 1
O O10 4 0.1112 0.3084 0.5303 1
O O11 4 0.1122 0.6863 0.4782 1
O O12 4 0.2467 0.9538 0.8928 1
O O13 4 0.2491 0.0334 0.1193 1
F F14 4 0.2303 0.9800 0.6299 1
F F15 4 0.2310 0.0236 0.3810 1
] | 2.303 | 0.0 | 0.4868 | 0.0 |
MP | PbSe | data_[Pb4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3343]
_cell_length_b [12.2615]
_cell_length_c [4.4971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [PbSe]
_chemical_formula_sum '[Pb4 Se4]'
_cell_volume [239.0017]
_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
[
Pb Pb0 4 0.0000 0.3702 0.7500 1
Se Se1 4 0.0000 0.1369 0.7500 1
] | 0.858 | 0.039 | 0.2878 | 0.0447 |
MP | KLu(SO5)2 | data_[K4Lu4S8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8623]
_cell_length_b [8.1742]
_cell_length_c [10.0013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KLu(SO5)2]
_chemical_formula_sum '[K4 Lu4 S8 O40]'
_cell_volume [877.7187]
_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 0.3663 0.2320 0.9145 1
Lu Lu1 4 0.1824 0.7349 0.9667 1
S S2 4 0.0306 0.1475 0.3109 1
S S3 4 0.3830 0.7272 0.7914 1
O O4 4 0.0311 0.7441 0.0910 1
O O5 4 0.0618 0.5201 0.8722 1
O O6 4 0.0637 0.6189 0.3116 1
O O7 4 0.1411 0.2280 0.2787 1
O O8 4 0.2005 0.0068 0.0307 1
O O9 4 0.2110 0.0226 0.5540 1
O O10 4 0.3170 0.5887 0.8510 1
O O11 4 0.3368 0.6211 0.3522 1
O O12 4 0.3416 0.7268 0.6396 1
O O13 4 0.4815 0.2115 0.6813 1
] | 0.241 | 0.301 | 0.1239 | 0.2093 |
MP | TaCr3(AgS4)2 | data_[Ta2Cr6Ag4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P222_1]
_cell_length_a [7.2362]
_cell_length_b [7.3365]
_cell_length_c [10.2954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [17]
_chemical_formula_structural [TaCr3(AgS4)2]
_chemical_formula_sum '[Ta2 Cr6 Ag4 S16]'
_cell_volume [546.5687]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.5000 0.2089 0.7500 1
Cr Cr1 2 0.0000 0.2407 0.7500 1
Cr Cr2 2 0.2589 0.5000 0.0000 1
Cr Cr3 2 0.2651 0.0000 0.0000 1
Ag Ag4 4 0.2255 0.2821 0.3814 1
S S5 4 0.0472 0.2455 0.9825 1
S S6 4 0.2425 0.0010 0.7623 1
S S7 4 0.2516 0.4568 0.7647 1
S S8 4 0.4864 0.2514 0.9864 1
] | 0.177 | 0.005 | 0.0989 | 0.0088 |
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