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 | Li4NbFe(TeO6)2 | data_[Li4Nb1Fe1Te2O12]
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
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1764]
_cell_length_b [5.4441]
_cell_length_c [7.5309]
_cell_angle_alpha [86.0705]
_cell_angle_beta [89.8134]
_cell_angle_gamma [89.9527]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4NbFe(TeO6)2]
_chemical_formula_sum '[Li4 Nb1 Fe1 Te2 O12]'
_cell_volume [211.7274]
_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 0.0015 0.5711 0.2626 1
Li Li1 1 0.0042 0.5875 0.8061 1
Li Li2 1 0.4965 0.0190 0.2488 1
Li Li3 1 0.5009 0.0535 0.8004 1
Nb Nb4 1 0.4988 0.5000 0.5059 1
Fe Fe5 1 0.0009 0.0142 0.0017 1
Te Te6 1 0.4995 0.5008 0.0028 1
Te Te7 1 0.9985 0.0037 0.5004 1
O O8 1 0.1216 0.9751 0.2608 1
O O9 1 0.1786 0.6836 0.5592 1
O O10 1 0.2070 0.3098 0.9289 1
O O11 1 0.3065 0.7942 0.9363 1
O O12 1 0.3150 0.1761 0.5611 1
O O13 1 0.3759 0.4881 0.2488 1
O O14 1 0.6274 0.4927 0.7496 1
O O15 1 0.6742 0.1873 0.0492 1
O O16 1 0.6937 0.8096 0.4300 1
O O17 1 0.8069 0.6787 0.0506 1
O O18 1 0.8181 0.3080 0.4291 1
O O19 1 0.8745 0.9893 0.7389 1
] | 1.876 | 0.03 | 0.4411 | 0.0364 |
MP | Ca3Si4(SbO7)2 | data_[Ca12Si16Sb8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.1434]
_cell_length_b [8.0437]
_cell_length_c [10.7323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3Si4(SbO7)2]
_chemical_formula_sum '[Ca12 Si16 Sb8 O56]'
_cell_volume [1276.6807]
_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 0.2046 0.0466 0.4673 1
Ca Ca1 4 0.0000 0.3591 0.2500 1
Si Si2 8 0.1290 0.3786 0.6365 1
Si Si3 8 0.1895 0.2764 0.1657 1
Sb Sb4 4 0.0000 0.0000 0.0000 1
Sb Sb5 4 0.0000 0.2192 0.7500 1
O O6 8 0.0595 0.4558 0.6679 1
O O7 8 0.0752 0.0347 0.7459 1
O O8 8 0.0895 0.2406 0.4980 1
O O9 8 0.1111 0.8389 0.5210 1
O O10 8 0.1792 0.5303 0.5984 1
O O11 8 0.1975 0.2750 0.3234 1
O O12 8 0.2161 0.6994 0.3057 1
] | 2.376 | 0.133 | 0.4939 | 0.1153 |
MP | HN | data_[H16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1971]
_cell_length_b [6.2628]
_cell_length_c [6.5728]
_cell_angle_alpha [87.8662]
_cell_angle_beta [65.0260]
_cell_angle_gamma [76.3362]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HN]
_chemical_formula_sum '[H16 N16]'
_cell_volume [224.1391]
_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
[
H H0 2 0.0381 0.6357 0.3684 1
H H1 2 0.0979 0.8525 0.6248 1
H H2 2 0.1981 0.0083 0.8818 1
H H3 2 0.2293 0.3492 0.9328 1
H H4 2 0.3297 0.9936 0.3170 1
H H5 2 0.4451 0.1461 0.4323 1
H H6 2 0.4742 0.3773 0.6616 1
H H7 2 0.4743 0.3786 0.1273 1
N N8 2 0.1038 0.8363 0.1510 1
N N9 2 0.1420 0.6021 0.7720 1
N N10 2 0.1885 0.6639 0.2312 1
N N11 2 0.2374 0.7174 0.6087 1
N N12 2 0.2682 0.9085 0.9809 1
N N13 2 0.2910 0.4177 0.7804 1
N N14 2 0.3518 0.1473 0.3338 1
N N15 2 0.4819 0.2120 0.1185 1
] | 1.784 | 0.306 | 0.4302 | 0.2117 |
MP | Li2BeCl4 | data_[Li8Be4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6383]
_cell_length_b [7.3795]
_cell_length_c [5.8511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2BeCl4]
_chemical_formula_sum '[Li8 Be4 Cl16]'
_cell_volume [545.7036]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Li Li1 4 0.2314 0.2500 0.4949 1
Be Be2 4 0.0903 0.7500 0.6010 1
Cl Cl3 8 0.1642 0.5278 0.7384 1
Cl Cl4 4 0.0601 0.2500 0.2599 1
Cl Cl5 4 0.0906 0.7500 0.2581 1
] | 6.292 | 0.014 | 0.7311 | 0.0199 |
MP | BaMg30CoO32 | data_[Ba1Mg30Co1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6603]
_cell_length_b [8.6603]
_cell_length_c [8.6013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaMg30CoO32]
_chemical_formula_sum '[Ba1 Mg30 Co1 O32]'
_cell_volume [645.0962]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
Mg Mg1 8 0.0000 0.2578 0.2420 1
Mg Mg2 8 0.2509 0.5000 0.2486 1
Mg Mg3 4 0.2491 0.2491 0.0000 1
Mg Mg4 4 0.2576 0.2576 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Co Co9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2492 0.2492 0.2503 1
O O11 4 0.0000 0.2575 0.0000 1
O O12 4 0.0000 0.2787 0.5000 1
O O13 4 0.0000 0.5000 0.2445 1
O O14 4 0.2515 0.5000 0.0000 1
O O15 4 0.2558 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2188 1
O O17 2 0.5000 0.5000 0.2484 1
] | 2.21 | 0.085 | 0.4774 | 0.082 |
MP | Li8Co(O2F)2 | data_[Li32Co4O16F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.6930]
_cell_length_b [5.6726]
_cell_length_c [10.8469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li8Co(O2F)2]
_chemical_formula_sum '[Li32 Co4 O16 F8]'
_cell_volume [596.4085]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1522 0.3453 0.7639 1
Li Li1 8 0.1624 0.0077 0.4035 1
Li Li2 8 0.1864 0.3080 0.1375 1
Li Li3 4 0.0000 0.0977 0.6281 1
Li Li4 4 0.0000 0.1884 0.2732 1
Co Co5 4 0.0000 0.4717 0.5039 1
O O6 8 0.1690 0.0026 0.7191 1
O O7 4 0.0000 0.1628 0.4515 1
O O8 4 0.0000 0.4864 0.1813 1
F F9 8 0.1679 0.3242 0.9499 1
] | 2.261 | 0.089 | 0.4826 | 0.0849 |
MP | W2OF8 | data_[W8O4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.2349]
_cell_length_b [5.5079]
_cell_length_c [15.9773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [W2OF8]
_chemical_formula_sum '[W8 O4 F32]'
_cell_volume [782.5225]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 4 0.1120 0.1914 0.8761 1
W W1 4 0.4795 0.0779 0.3431 1
O O2 4 0.2891 0.0672 0.8676 1
F F3 4 0.0503 0.1099 0.4113 1
F F4 4 0.0838 0.3019 0.6234 1
F F5 4 0.1324 0.4748 0.8138 1
F F6 4 0.1871 0.3286 0.9857 1
F F7 4 0.3538 0.2000 0.2197 1
F F8 4 0.3877 0.0977 0.5636 1
F F9 4 0.4590 0.3802 0.3976 1
F F10 2 0.0000 0.0700 0.7500 1
F F11 2 0.5000 0.1869 0.7500 1
] | 2.016 | 0.039 | 0.4569 | 0.0447 |
MP | MnH30C6Se5N6 | data_[Mn4H120C24Se20N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [20.5252]
_cell_length_b [12.8329]
_cell_length_c [8.8324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [MnH30C6Se5N6]
_chemical_formula_sum '[Mn4 H120 C24 Se20 N24]'
_cell_volume [2326.4358]
_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
[
Mn Mn0 4 0.0807 0.2500 0.2500 1
H H1 8 0.0063 0.6877 0.0866 1
H H2 8 0.0255 0.1458 0.0078 1
H H3 8 0.0288 0.0493 0.3136 1
H H4 8 0.0299 0.6471 0.6395 1
H H5 8 0.0613 0.6738 0.9331 1
H H6 8 0.0760 0.7284 0.4278 1
H H7 8 0.0880 0.0695 0.4331 1
H H8 8 0.1014 0.5075 0.3827 1
H H9 8 0.1117 0.5828 0.2148 1
H H10 8 0.1283 0.2363 0.5392 1
H H11 8 0.1679 0.1675 0.0359 1
H H12 8 0.1681 0.0179 0.2399 1
H H13 8 0.2014 0.1121 0.4820 1
H H14 8 0.2338 0.1842 0.3273 1
H H15 8 0.2483 0.7218 0.9826 1
C C16 8 0.0378 0.7310 0.0078 1
Se Se17 8 0.0844 0.0574 0.7403 1
C C18 8 0.1164 0.5040 0.2633 1
Se Se19 8 0.1640 0.5715 0.7172 1
C C20 8 0.2137 0.1907 0.4423 1
Se Se21 4 0.2500 0.0000 0.9329 1
N N22 8 0.0017 0.1951 0.0815 1
N N23 8 0.0767 0.0733 0.3189 1
N N24 8 0.1544 0.2433 0.0559 1
] | 0.803 | 0.037 | 0.2766 | 0.0429 |
MP | Er2S3 | data_[Er8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5696]
_cell_length_b [3.8378]
_cell_length_c [10.4203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Er2S3]
_chemical_formula_sum '[Er8 S12]'
_cell_volume [422.6870]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0079 0.7500 0.6877 1
Er Er1 4 0.1916 0.7500 0.0047 1
S S2 4 0.0448 0.2500 0.8734 1
S S3 4 0.1194 0.7500 0.4459 1
S S4 4 0.2296 0.2500 0.1962 1
] | 0.627 | 0.014 | 0.2373 | 0.0199 |
MP | Cs2H2C2O5 | data_[Cs8H8C8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2434]
_cell_length_b [6.7901]
_cell_length_c [11.4836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2H2C2O5]
_chemical_formula_sum '[Cs8 H8 C8 O20]'
_cell_volume [765.3731]
_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 0.1269 0.1936 0.1262 1
H H1 8 0.0446 0.3628 0.7029 1
C C2 8 0.2393 0.3150 0.5541 1
O O3 8 0.1390 0.2694 0.5934 1
O O4 8 0.1765 0.0466 0.4061 1
O O5 4 0.0000 0.4475 0.7500 1
] | 3.441 | 0.036 | 0.5811 | 0.042 |
MP | RbEr2Cl7 | data_[Rb4Er8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.2647]
_cell_length_b [6.9483]
_cell_length_c [12.6153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbEr2Cl7]
_chemical_formula_sum '[Rb4 Er8 Cl28]'
_cell_volume [1162.7131]
_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 0.0422 0.2500 0.8046 1
Er Er1 4 0.2366 0.2500 0.4599 1
Er Er2 4 0.2500 0.7500 0.6577 1
Cl Cl3 8 0.1213 0.0096 0.5774 1
Cl Cl4 8 0.1330 0.0099 0.0396 1
Cl Cl5 8 0.1749 0.0109 0.3067 1
Cl Cl6 4 0.1076 0.7500 0.8118 1
] | 4.583 | 0.0 | 0.6514 | 0.0 |
MP | BrN(OF2)2 | data_[Br4N4O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Br 2.9600 1.1500 0.8825
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 [Pnma]
_cell_length_a [5.9280]
_cell_length_b [5.9071]
_cell_length_c [14.2247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BrN(OF2)2]
_chemical_formula_sum '[Br4 N4 O8 F16]'
_cell_volume [498.1036]
_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
[
Br Br0 4 0.1679 0.2500 0.8536 1
N N1 4 0.0600 0.7500 0.6505 1
O O2 4 0.0469 0.7500 0.0780 1
O O3 4 0.2267 0.7500 0.6154 1
F F4 8 0.0405 0.0173 0.7693 1
F F5 8 0.1681 0.5231 0.4235 1
] | 2.34 | 0.061 | 0.4904 | 0.0635 |
MP | LiNiOF | data_[Li4Ni4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [2.9562]
_cell_length_b [2.9562]
_cell_length_c [16.6652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LiNiOF]
_chemical_formula_sum '[Li4 Ni4 O4 F4]'
_cell_volume [145.6358]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.3155 1
Li Li1 2 0.0000 0.5000 0.5601 1
Ni Ni2 2 0.0000 0.5000 0.0645 1
Ni Ni3 2 0.0000 0.5000 0.8105 1
O O4 2 0.0000 0.5000 0.1914 1
O O5 2 0.0000 0.5000 0.9364 1
F F6 2 0.0000 0.5000 0.4390 1
F F7 2 0.0000 0.5000 0.6809 1
] | 2.39 | 0.04 | 0.4952 | 0.0456 |
MP | Ga(PO3)3 | data_[Ga12P36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.2171]
_cell_length_b [19.2293]
_cell_length_c [9.4736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ga(PO3)3]
_chemical_formula_sum '[Ga12 P36 O108]'
_cell_volume [1929.9312]
_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
[
Ga Ga0 4 0.2519 0.2553 0.0016 1
Ga Ga1 4 0.2688 0.4204 0.5313 1
Ga Ga2 4 0.2710 0.0883 0.5347 1
P P3 4 0.0196 0.3154 0.2844 1
P P4 4 0.0333 0.0183 0.8039 1
P P5 4 0.1198 0.8627 0.1890 1
P P6 4 0.1230 0.1989 0.1863 1
P P7 4 0.1349 0.4691 0.7111 1
P P8 4 0.3967 0.3046 0.8369 1
P P9 4 0.3980 0.3639 0.3435 1
P P10 4 0.4121 0.0280 0.3686 1
P P11 4 0.4965 0.1468 0.2457 1
O O12 4 0.0370 0.4067 0.6567 1
O O13 4 0.0493 0.4771 0.0540 1
O O14 4 0.0999 0.0614 0.7356 1
O O15 4 0.1007 0.2722 0.2416 1
O O16 4 0.1075 0.6321 0.9192 1
O O17 4 0.1106 0.3220 0.9098 1
O O18 4 0.1304 0.1884 0.8168 1
O O19 4 0.1345 0.0230 0.4604 1
O O20 4 0.1466 0.1440 0.3149 1
O O21 4 0.1701 0.4996 0.8811 1
O O22 4 0.2237 0.2101 0.1612 1
O O23 4 0.2262 0.8634 0.1732 1
O O24 4 0.2433 0.5527 0.2094 1
O O25 4 0.2859 0.2873 0.8368 1
O O26 4 0.2968 0.3899 0.3570 1
O O27 4 0.3143 0.0361 0.4004 1
O O28 4 0.3566 0.6698 0.6741 1
O O29 4 0.3659 0.3380 0.6717 1
O O30 4 0.3929 0.0291 0.7477 1
O O31 4 0.4004 0.1934 0.0990 1
O O32 4 0.4012 0.8399 0.1128 1
O O33 4 0.4212 0.4818 0.6498 1
O O34 4 0.4243 0.1010 0.3003 1
O O35 4 0.4854 0.2384 0.8809 1
O O36 4 0.4879 0.3111 0.5011 1
O O37 4 0.4880 0.3544 0.9994 1
O O38 4 0.4943 0.4256 0.3885 1
] | 4.992 | 0.0 | 0.6727 | 0.0 |
MP | Li2Cr2O7 | data_[Li8Cr8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.6529]
_cell_length_b [8.5246]
_cell_length_c [9.9812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7042]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Cr2O7]
_chemical_formula_sum '[Li8 Cr8 O28]'
_cell_volume [604.9909]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0263 0.3182 0.9902 1
Cr Cr1 8 0.1999 0.0099 0.2076 1
O O2 8 0.1157 0.4964 0.1404 1
O O3 8 0.1707 0.1529 0.6160 1
O O4 8 0.2254 0.1559 0.1093 1
O O5 4 0.0000 0.0470 0.2500 1
] | 2.396 | 0.016 | 0.4958 | 0.0221 |
MP | YH12(ClO2)3 | data_[Y2H24Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.8764]
_cell_length_b [6.5396]
_cell_length_c [12.0672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [YH12(ClO2)3]
_chemical_formula_sum '[Y2 H24 Cl6 O12]'
_cell_volume [496.0522]
_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 0.1551 0.2500 1
H H1 4 0.0306 0.4477 0.8850 1
H H2 4 0.2012 0.4720 0.1826 1
H H3 4 0.2398 0.0916 0.1312 1
H H4 4 0.3228 0.0871 0.7393 1
H H5 4 0.3693 0.3317 0.5309 1
H H6 4 0.4668 0.2463 0.4592 1
Cl Cl7 4 0.2007 0.1661 0.9430 1
Cl Cl8 2 0.5000 0.3669 0.7500 1
O O9 4 0.0566 0.4257 0.1455 1
O O10 4 0.2574 0.0499 0.2167 1
O O11 4 0.3322 0.2957 0.4392 1
] | 5.601 | 0.0 | 0.7017 | 0.0 |
MP | Nd6Si4S17 | data_[Nd12Si8S34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9960]
_cell_length_b [10.0119]
_cell_length_c [14.3036]
_cell_angle_alpha [82.0109]
_cell_angle_beta [86.9954]
_cell_angle_gamma [89.2209]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nd6Si4S17]
_chemical_formula_sum '[Nd12 Si8 S34]'
_cell_volume [1274.0007]
_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
[
Nd Nd0 2 0.0169 0.7686 0.4605 1
Nd Nd1 2 0.0846 0.0806 0.1656 1
Nd Nd2 2 0.1064 0.3846 0.8158 1
Nd Nd3 2 0.3326 0.4103 0.3424 1
Nd Nd4 2 0.3682 0.0642 0.6764 1
Nd Nd5 2 0.4487 0.7383 0.0015 1
Si Si6 2 0.2310 0.4381 0.0991 1
Si Si7 2 0.2493 0.4996 0.5837 1
Si Si8 2 0.2502 0.0599 0.9228 1
Si Si9 2 0.2761 0.0580 0.3939 1
S S10 2 0.0089 0.3728 0.1154 1
S S11 2 0.0146 0.4911 0.6232 1
S S12 2 0.0402 0.1488 0.9521 1
S S13 2 0.0673 0.1426 0.7218 1
S S14 2 0.1077 0.2019 0.3449 1
S S15 2 0.1843 0.9807 0.5322 1
S S16 2 0.2482 0.6141 0.1678 1
S S17 2 0.2573 0.8844 0.8512 1
S S18 2 0.2976 0.3066 0.5408 1
S S19 2 0.3040 0.9118 0.3017 1
S S20 2 0.3051 0.6332 0.4602 1
S S21 2 0.3217 0.4819 0.9565 1
S S22 2 0.3407 0.0008 0.0570 1
S S23 2 0.3553 0.5303 0.7068 1
S S24 2 0.3677 0.2815 0.1665 1
S S25 2 0.3823 0.2131 0.8386 1
S S26 2 0.4842 0.1538 0.3966 1
] | 2.525 | 0.0 | 0.5079 | 0.0 |
MP | SiO2 | data_[Si24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [10.1798]
_cell_length_b [10.1798]
_cell_length_c [10.1798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si24 O48]'
_cell_volume [1054.9026]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 24 0.1160 0.1538 0.7315 1
O O1 24 0.1385 0.3501 0.2445 1
O O2 12 0.0000 0.2500 0.4251 1
O O3 12 0.0000 0.2500 0.6676 1
] | 4.722 | 0.252 | 0.6588 | 0.1845 |
MP | Sr5(SnAs3)2 | data_[Sr10Sn4As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [12.5993]
_cell_length_b [14.2497]
_cell_length_c [4.3259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Sr5(SnAs3)2]
_chemical_formula_sum '[Sr10 Sn4 As12]'
_cell_volume [776.6476]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1214 0.2428 0.0000 1
Sr Sr1 4 0.1307 0.5667 0.0000 1
Sr Sr2 2 0.0000 0.0000 0.0000 1
Sn Sn3 4 0.2139 0.8955 0.5000 1
As As4 4 0.0759 0.3978 0.5000 1
As As5 4 0.1309 0.8041 0.0000 1
As As6 4 0.1703 0.0786 0.5000 1
] | 0.07 | 0.0 | 0.0489 | 0.0 |
MP | Na7Al10Si14(AgO16)3 | data_[Na7Al10Si14Ag3O48]
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
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [12.1318]
_cell_length_b [12.3438]
_cell_length_c [12.6794]
_cell_angle_alpha [90.6688]
_cell_angle_beta [90.8447]
_cell_angle_gamma [90.0065]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na7Al10Si14(AgO16)3]
_chemical_formula_sum '[Na7 Al10 Si14 Ag3 O48]'
_cell_volume [1898.4367]
_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 0.0040 0.6078 0.4028 1
Na Na1 1 0.0054 0.3940 0.4356 1
Na Na2 1 0.1888 0.8082 0.2158 1
Na Na3 1 0.1961 0.1963 0.2179 1
Na Na4 1 0.5085 0.0018 0.3608 1
Na Na5 1 0.8148 0.1956 0.2156 1
Na Na6 1 0.8206 0.8059 0.2098 1
Al Al7 1 0.0054 0.8260 0.3793 1
Al Al8 1 0.0056 0.6310 0.1780 1
Al Al9 1 0.0064 0.3741 0.1874 1
Al Al10 1 0.0068 0.1777 0.3825 1
Al Al11 1 0.2075 0.0034 0.3900 1
Al Al12 1 0.3642 0.9989 0.1737 1
Al Al13 1 0.6230 0.9986 0.8192 1
Al Al14 1 0.6423 0.9984 0.1665 1
Al Al15 1 0.8043 0.0023 0.3817 1
Al Al16 1 0.9981 0.8084 0.6240 1
Si Si17 1 0.0011 0.1869 0.6316 1
Si Si18 1 0.1845 0.0028 0.6378 1
Si Si19 1 0.1867 0.3696 0.0011 1
Si Si20 1 0.1890 0.6244 0.9970 1
Si Si21 1 0.3677 0.8154 0.9999 1
Si Si22 1 0.3681 0.0009 0.8256 1
Si Si23 1 0.3696 0.1844 0.0069 1
Si Si24 1 0.6292 0.1876 0.0052 1
Si Si25 1 0.6330 0.8117 0.9965 1
Si Si26 1 0.8094 0.0030 0.6273 1
Si Si27 1 0.8132 0.6256 0.9960 1
Si Si28 1 0.8162 0.3695 1.0000 1
Si Si29 1 0.9949 0.6228 0.8187 1
Si Si30 1 0.9972 0.3669 0.8232 1
Ag Ag31 1 0.1857 0.8059 0.8033 1
Ag Ag32 1 0.7948 0.1853 0.8033 1
Ag Ag33 1 0.8081 0.8147 0.7975 1
O O34 1 0.0027 0.7515 0.4997 1
O O35 1 0.0038 0.2897 0.2951 1
O O36 1 0.0047 0.2405 0.5158 1
O O37 1 0.0056 0.7263 0.2768 1
O O38 1 0.0065 0.5054 0.2433 1
O O39 1 0.1048 0.3494 0.8973 1
O O40 1 0.1050 0.1097 0.6571 1
O O41 1 0.1081 0.6452 0.8909 1
O O42 1 0.1126 0.8918 0.6604 1
O O43 1 0.1241 0.3424 0.1098 1
O O44 1 0.1244 0.6592 0.1022 1
O O45 1 0.1302 0.8888 0.3615 1
O O46 1 0.1339 0.1213 0.3624 1
O O47 1 0.2251 0.4975 0.9982 1
O O48 1 0.2437 0.0043 0.5263 1
O O49 1 0.2745 0.0079 0.7351 1
O O50 1 0.2959 0.2945 0.9886 1
O O51 1 0.2981 0.7009 0.9808 1
O O52 1 0.3189 0.8783 0.1020 1
O O53 1 0.3213 0.0011 0.3041 1
O O54 1 0.3222 0.1212 0.1084 1
O O55 1 0.3397 0.8872 0.8924 1
O O56 1 0.3574 0.1061 0.9028 1
O O57 1 0.4880 0.9899 0.7767 1
O O58 1 0.4995 0.2219 0.0211 1
O O59 1 0.4995 0.7868 0.0058 1
O O60 1 0.5033 0.9931 0.1751 1
O O61 1 0.6439 0.1187 0.8954 1
O O62 1 0.6566 0.8762 0.8866 1
O O63 1 0.6826 0.1209 0.1028 1
O O64 1 0.6856 0.8790 0.0959 1
O O65 1 0.6922 0.0027 0.2942 1
O O66 1 0.6981 0.6937 0.9896 1
O O67 1 0.7018 0.3009 0.9953 1
O O68 1 0.7173 0.0135 0.7187 1
O O69 1 0.7547 0.0043 0.5123 1
O O70 1 0.7842 0.4969 0.9914 1
O O71 1 0.8802 0.8871 0.3572 1
O O72 1 0.8811 0.1184 0.3610 1
O O73 1 0.8825 0.8931 0.6525 1
O O74 1 0.8839 0.6539 0.8874 1
O O75 1 0.8842 0.3366 0.8893 1
O O76 1 0.8858 0.6570 0.0992 1
O O77 1 0.8879 0.1152 0.6497 1
O O78 1 0.8890 0.3435 0.1042 1
O O79 1 0.9893 0.4936 0.7848 1
O O80 1 0.9971 0.7018 0.7195 1
O O81 1 0.9977 0.2878 0.7202 1
] | 2.3 | 0.111 | 0.4865 | 0.1005 |
MP | Na10CaSn12 | data_[Na20Ca2Sn24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [11.3060]
_cell_length_b [11.3060]
_cell_length_c [11.3060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Na10CaSn12]
_chemical_formula_sum '[Na20 Ca2 Sn24]'
_cell_volume [1445.1936]
_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 12 0.0000 0.2500 0.5000 1
Na Na1 8 0.1933 0.8067 0.8067 1
Ca Ca2 2 0.0000 0.0000 0.0000 1
Sn Sn3 24 0.0913 0.0913 0.7206 1
] | 0.416 | 0.0 | 0.1814 | 0.0 |
MP | SrNdCoO4 | data_[Sr4Nd4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.4020]
_cell_length_b [12.5131]
_cell_length_c [5.4161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrNdCoO4]
_chemical_formula_sum '[Sr4 Nd4 Co4 O16]'
_cell_volume [366.1048]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.3945 0.2500 1
Nd Nd1 4 0.0000 0.1130 0.2500 1
Co Co2 4 0.0000 0.2508 0.7500 1
O O3 8 0.2500 0.2500 0.0000 1
O O4 4 0.0000 0.0743 0.7500 1
O O5 4 0.0000 0.4116 0.7500 1
] | 0.819 | 0.04 | 0.2799 | 0.0456 |
MP | SbSeCl9 | data_[Sb4Se4Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.7350]
_cell_length_b [11.6587]
_cell_length_c [13.5472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SbSeCl9]
_chemical_formula_sum '[Sb4 Se4 Cl36]'
_cell_volume [1494.7970]
_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 2 0.0213 0.2500 0.3782 1
Sb Sb1 2 0.3345 0.7500 0.1713 1
Se Se2 2 0.0528 0.2500 0.8806 1
Se Se3 2 0.3647 0.7500 0.6784 1
Cl Cl4 4 0.1451 0.6056 0.7176 1
Cl Cl5 4 0.1593 0.1022 0.4714 1
Cl Cl6 4 0.1671 0.1073 0.9691 1
Cl Cl7 4 0.1800 0.6060 0.2239 1
Cl Cl8 4 0.4614 0.6015 0.1119 1
Cl Cl9 4 0.4755 0.6073 0.6251 1
Cl Cl10 2 0.1354 0.7500 0.5018 1
Cl Cl11 2 0.1455 0.2500 0.2474 1
Cl Cl12 2 0.1601 0.2500 0.7557 1
Cl Cl13 2 0.1610 0.7500 0.0053 1
Cl Cl14 2 0.4811 0.7500 0.8385 1
Cl Cl15 2 0.4854 0.7500 0.3360 1
] | 2.015 | 0.0 | 0.4568 | 0.0 |
MP | Cs4PbO4 | data_[Cs16Pb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0850]
_cell_length_b [7.5585]
_cell_length_c [11.9623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs4PbO4]
_chemical_formula_sum '[Cs16 Pb4 O16]'
_cell_volume [1019.5513]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0629 0.5848 0.7000 1
Cs Cs1 4 0.1553 0.1131 0.5831 1
Cs Cs2 4 0.3712 0.1645 0.3929 1
Cs Cs3 4 0.4216 0.6791 0.2892 1
Pb Pb4 4 0.2415 0.6241 0.4905 1
O O5 4 0.0754 0.7355 0.4734 1
O O6 4 0.2144 0.0168 0.8297 1
O O7 4 0.3111 0.0353 0.1470 1
O O8 4 0.3636 0.6666 0.0091 1
] | 2.034 | 0.0 | 0.4589 | 0.0 |
MP | Al2O3 | data_[Al10O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6016]
_cell_length_b [5.6335]
_cell_length_c [9.3827]
_cell_angle_alpha [92.2754]
_cell_angle_beta [99.5789]
_cell_angle_gamma [119.7514]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al10 O15]'
_cell_volume [250.8755]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.0264 0.5176 0.4954 1
Al Al1 1 0.3312 0.9162 0.8205 1
Al Al2 1 0.3357 0.4328 0.8239 1
Al Al3 1 0.3949 0.1735 0.5578 1
Al Al4 1 0.4704 0.4667 0.3293 1
Al Al5 1 0.5863 0.2550 0.1217 1
Al Al6 1 0.7541 0.8702 0.6310 1
Al Al7 1 0.8460 0.4386 0.8263 1
Al Al8 1 0.9212 0.0007 0.0154 1
Al Al9 1 0.9265 0.9517 0.3132 1
O O10 1 0.0451 0.7943 0.9238 1
O O11 1 0.0498 0.3007 0.9222 1
O O12 1 0.1156 0.5617 0.6962 1
O O13 1 0.1385 0.0735 0.6907 1
O O14 1 0.1529 0.8463 0.4383 1
O O15 1 0.1749 0.3194 0.4300 1
O O16 1 0.2557 0.1449 0.1818 1
O O17 1 0.5436 0.2791 0.9265 1
O O18 1 0.5495 0.7881 0.9143 1
O O19 1 0.5982 0.5262 0.6906 1
O O20 1 0.6009 0.0667 0.6894 1
O O21 1 0.6560 0.3287 0.4433 1
O O22 1 0.6603 0.8152 0.4345 1
O O23 1 0.7186 0.6013 0.2044 1
O O24 1 0.7877 0.1008 0.1696 1
] | 4.171 | 0.094 | 0.6281 | 0.0886 |
MP | V5Ni(PO4)6 | data_[V15Ni3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6182]
_cell_length_b [8.6182]
_cell_length_c [20.6737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [V5Ni(PO4)6]
_chemical_formula_sum '[V15 Ni3 P18 O72]'
_cell_volume [1329.7962]
_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
[
V V0 3 0.0000 0.0000 0.0018 1
V V1 3 0.0000 0.0000 0.3566 1
V V2 3 0.0000 0.0000 0.5008 1
V V3 3 0.0000 0.0000 0.6436 1
V V4 3 0.0000 0.0000 0.8577 1
Ni Ni5 3 0.0000 0.0000 0.1437 1
P P6 9 0.0391 0.3722 0.4165 1
P P7 9 0.0394 0.6674 0.9161 1
O O8 9 0.0049 0.1981 0.8108 1
O O9 9 0.0069 0.8096 0.3104 1
O O10 9 0.0120 0.8342 0.9278 1
O O11 9 0.0128 0.1793 0.4252 1
O O12 9 0.1309 0.6722 0.8541 1
O O13 9 0.1526 0.4684 0.3567 1
O O14 9 0.1652 0.6739 0.2438 1
O O15 9 0.1656 0.4813 0.7373 1
] | 0.341 | 0.061 | 0.1583 | 0.0635 |
MP | CoH18N6(ClO)3 | data_[Co4H72N24Cl12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6496]
_cell_length_b [7.5796]
_cell_length_c [12.1760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH18N6(ClO)3]
_chemical_formula_sum '[Co4 H72 N24 Cl12 O12]'
_cell_volume [1198.6833]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1
Co Co1 2 0.5000 0.0000 0.5000 1
H H2 4 0.0056 0.2361 0.3727 1
H H3 4 0.0092 0.0243 0.2127 1
H H4 4 0.0520 0.6993 0.3582 1
H H5 4 0.0601 0.1780 0.5066 1
H H6 4 0.0754 0.1844 0.1780 1
H H7 4 0.1240 0.1996 0.9391 1
H H8 4 0.1556 0.7023 0.5278 1
H H9 4 0.1608 0.6117 0.6552 1
H H10 4 0.1984 0.5011 0.5594 1
H H11 4 0.3322 0.1739 0.4151 1
H H12 4 0.3331 0.5321 0.0463 1
H H13 4 0.3526 0.7139 0.9099 1
H H14 4 0.3896 0.1490 0.3164 1
H H15 4 0.4085 0.6533 0.8129 1
H H16 4 0.4166 0.0745 0.6546 1
H H17 4 0.4251 0.6430 0.1420 1
H H18 4 0.4320 0.2008 0.9172 1
H H19 4 0.4636 0.6922 0.4077 1
N N20 4 0.0085 0.1129 0.1487 1
N N21 4 0.0531 0.2186 0.9501 1
N N22 4 0.1434 0.5879 0.5678 1
N N23 4 0.4033 0.1731 0.4031 1
N N24 4 0.4090 0.5266 0.0966 1
N N25 4 0.4230 0.6909 0.8980 1
Cl Cl26 4 0.1801 0.5948 0.8751 1
Cl Cl27 4 0.2100 0.0252 0.7295 1
Cl Cl28 4 0.4225 0.5230 0.6385 1
O O29 4 0.0975 0.5056 0.1619 1
O O30 4 0.2152 0.0712 0.8509 1
O O31 4 0.2434 0.1838 0.6762 1
] | 3.21 | 0.199 | 0.5644 | 0.1555 |
MP | HoTeClO3 | data_[Ho4Te4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3918]
_cell_length_b [7.0111]
_cell_length_c [9.1379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoTeClO3]
_chemical_formula_sum '[Ho4 Te4 Cl4 O12]'
_cell_volume [473.5718]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0931 0.2500 0.4637 1
Te Te1 4 0.1833 0.2500 0.8692 1
Cl Cl2 4 0.0685 0.7500 0.8131 1
O O3 8 0.1445 0.5660 0.4354 1
O O4 4 0.2421 0.2500 0.6698 1
] | 3.857 | 0.0 | 0.6088 | 0.0 |
MP | Rb2LiFeF6 | data_[Rb12Li6Fe6F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [R-3m]
_cell_length_a [5.9951]
_cell_length_b [5.9951]
_cell_length_c [29.2730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb2LiFeF6]
_chemical_formula_sum '[Rb12 Li6 Fe6 F36]'
_cell_volume [911.1618]
_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
[
Rb Rb0 6 0.0000 0.0000 0.1276 1
Rb Rb1 6 0.0000 0.0000 0.2830 1
Li Li2 6 0.0000 0.0000 0.4039 1
Fe Fe3 3 -0.0000 -0.0000 0.5000 1
Fe Fe4 3 0.0000 0.0000 0.0000 1
F F5 18 0.0189 0.5094 0.7050 1
F F6 18 0.0358 0.5179 0.1256 1
] | 3.723 | 0.0 | 0.6002 | 0.0 |
MP | Lu2MgS4 | data_[Lu16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.9943]
_cell_length_b [10.9943]
_cell_length_c [10.9943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Lu2MgS4]
_chemical_formula_sum '[Lu16 Mg8 S32]'
_cell_volume [1328.9349]
_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
[
Lu Lu0 16 0.1250 0.1250 0.6250 1
Mg Mg1 8 0.0000 0.0000 0.0000 1
S S2 32 0.1190 0.1190 0.3810 1
] | 1.982 | 0.0 | 0.4532 | 0.0 |
MP | Na3Mg2Mn4Be6Si9(SnO13)3 | data_[Na12Mg8Mn16Be24Si36Sn12O156]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [33.4422]
_cell_length_b [13.4339]
_cell_length_c [6.9138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na3Mg2Mn4Be6Si9(SnO13)3]
_chemical_formula_sum '[Na12 Mg8 Mn16 Be24 Si36 Sn12 O156]'
_cell_volume [3039.1619]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0826 0.4164 0.3325 1
Na Na1 4 0.0835 0.9171 0.3329 1
Na Na2 4 0.2498 0.9168 0.0002 1
Mg Mg3 4 0.1667 0.0469 0.1664 1
Mg Mg4 2 0.0000 0.2873 0.0000 1
Mg Mg5 2 0.0000 0.5460 0.5000 1
Mn Mn6 4 0.1663 0.2859 0.1674 1
Mn Mn7 4 0.1665 0.5457 0.6672 1
Mn Mn8 4 0.1666 0.7884 0.6667 1
Mn Mn9 2 0.0000 0.0481 0.0000 1
Mn Mn10 2 0.0000 0.7858 0.5000 1
Be Be11 4 0.0394 0.6646 0.2620 1
Be Be12 4 0.0397 0.1699 0.3152 1
Be Be13 4 0.1267 0.6678 0.3483 1
Be Be14 4 0.1269 0.1648 0.4030 1
Be Be15 4 0.2063 0.1650 0.9310 1
Be Be16 4 0.2066 0.6678 0.9851 1
Si Si17 4 0.0829 0.6666 0.6984 1
Si Si18 4 0.0833 0.1671 0.9682 1
Si Si19 4 0.1664 0.5013 0.1663 1
Si Si20 4 0.1665 0.3312 0.6672 1
Si Si21 4 0.1667 0.0027 0.6667 1
Si Si22 4 0.1667 0.8340 0.1667 1
Si Si23 4 0.2497 0.1662 0.3648 1
Si Si24 2 0.0000 0.0017 0.5000 1
Si Si25 2 0.0000 0.3332 0.5000 1
Si Si26 2 0.0000 0.5002 0.0000 1
Si Si27 2 0.0000 0.8315 0.0000 1
Sn Sn28 4 0.0825 0.4165 0.8325 1
Sn Sn29 4 0.0836 0.9170 0.8351 1
Sn Sn30 4 0.2498 0.9166 0.4987 1
O O31 4 0.0116 0.2701 0.3182 1
O O32 4 0.0116 0.5633 0.2054 1
O O33 4 0.0126 0.7678 0.2040 1
O O34 4 0.0127 0.0650 0.3201 1
O O35 4 0.0375 0.4164 0.0015 1
O O36 4 0.0375 0.4170 0.5734 1
O O37 4 0.0377 0.9186 0.5744 1
O O38 4 0.0378 0.9138 0.0011 1
O O39 4 0.0417 0.6645 0.5167 1
O O40 4 0.0421 0.1706 0.0680 1
O O41 4 0.0827 0.0660 0.8419 1
O O42 4 0.0831 0.6653 0.2198 1
O O43 4 0.0832 0.7676 0.8245 1
O O44 4 0.0834 0.1657 0.4458 1
O O45 4 0.0840 0.5658 0.8252 1
O O46 4 0.0842 0.2673 0.8408 1
O O47 4 0.1243 0.6684 0.5973 1
O O48 4 0.1248 0.1645 0.1501 1
O O49 4 0.1286 0.4195 0.0911 1
O O50 4 0.1288 0.4135 0.6662 1
O O51 4 0.1288 0.9191 0.6641 1
O O52 4 0.1293 0.9173 0.0921 1
O O53 4 0.1540 0.2679 0.4621 1
O O54 4 0.1542 0.5651 0.3461 1
O O55 4 0.1542 0.7692 0.3446 1
O O56 4 0.1551 0.0641 0.4604 1
O O57 4 0.1783 0.0640 0.8729 1
O O58 4 0.1791 0.7693 0.9886 1
O O59 4 0.1792 0.2678 0.8715 1
O O60 4 0.1794 0.5649 0.9877 1
O O61 4 0.2041 0.9172 0.2414 1
O O62 4 0.2042 0.4180 0.2411 1
O O63 4 0.2045 0.9190 0.6694 1
O O64 4 0.2045 0.4132 0.6679 1
O O65 4 0.2086 0.1633 0.1835 1
O O66 4 0.2089 0.6680 0.7357 1
O O67 4 0.2492 0.5656 0.5069 1
O O68 4 0.2498 0.1656 0.8859 1
O O69 4 0.2499 0.2674 0.4909 1
] | 0.071 | 0.218 | 0.0495 | 0.1661 |
MP | MnH4(ClO)2 | data_[Mn2H8Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6948]
_cell_length_b [8.8507]
_cell_length_c [3.7486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnH4(ClO)2]
_chemical_formula_sum '[Mn2 H8 Cl4 O4]'
_cell_volume [249.4274]
_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
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
H H1 8 0.0895 0.3105 0.1499 1
Cl Cl2 4 0.2385 0.0000 0.5915 1
O O3 4 0.0000 0.2440 0.0000 1
] | 3.922 | 0.006 | 0.6129 | 0.0101 |
MP | Ce6Y2O15 | data_[Ce24Y8O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.4007]
_cell_length_b [10.9065]
_cell_length_c [10.8867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ce6Y2O15]
_chemical_formula_sum '[Ce24 Y8 O60]'
_cell_volume [1293.3285]
_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
[
Ce Ce0 4 0.0015 0.4965 0.5035 1
Ce Ce1 4 0.0025 0.2457 0.2555 1
Ce Ce2 4 0.2475 0.2484 0.2495 1
Ce Ce3 4 0.2516 0.4991 0.9993 1
Ce Ce4 4 0.2550 0.0124 0.5175 1
Ce Ce5 4 0.4885 0.2404 0.2426 1
Y Y6 4 0.2633 0.2629 0.7553 1
Y Y7 4 0.4928 0.4883 0.4800 1
O O8 4 0.1199 0.3772 0.9989 1
O O9 4 0.1223 0.1281 0.9734 1
O O10 4 0.1241 0.3745 0.2490 1
O O11 4 0.1252 0.3601 0.7507 1
O O12 4 0.1255 0.1098 0.2519 1
O O13 4 0.1285 0.3789 0.4993 1
O O14 4 0.1307 0.1258 0.5263 1
O O15 4 0.3525 0.1221 0.9843 1
O O16 4 0.3675 0.3650 0.2405 1
O O17 4 0.3697 0.3721 0.4910 1
O O18 4 0.3732 0.1163 0.2563 1
O O19 4 0.3770 0.3835 0.7438 1
O O20 4 0.3771 0.8720 0.0078 1
O O21 4 0.3840 0.1323 0.7619 1
O O22 4 0.4021 0.3752 0.0257 1
] | 1.82 | 0.017 | 0.4345 | 0.0232 |
MP | NaVAsCO7 | data_[Na2V2As2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5139]
_cell_length_b [6.5064]
_cell_length_c [9.4544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaVAsCO7]
_chemical_formula_sum '[Na2 V2 As2 C2 O14]'
_cell_volume [338.6349]
_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 0.2755 0.9927 0.7033 1
V V1 2 0.2894 0.7677 0.1662 1
As As2 2 0.2196 0.2611 0.0557 1
C C3 2 0.2154 0.7416 0.4149 1
O O4 2 0.0439 0.7343 0.3082 1
O O5 2 0.0888 0.7545 0.9820 1
O O6 2 0.1768 0.7490 0.5414 1
O O7 2 0.2905 0.0494 0.1634 1
O O8 2 0.3049 0.4586 0.1663 1
O O9 2 0.3746 0.2454 0.9054 1
O O10 2 0.4351 0.7439 0.3604 1
] | 2.018 | 0.05 | 0.4571 | 0.0544 |
MP | Na3Fe2P(CO4)4 | data_[Na24Fe16P8C32O128]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [13.9246]
_cell_length_b [14.1595]
_cell_length_c [13.9148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Na3Fe2P(CO4)4]
_chemical_formula_sum '[Na24 Fe16 P8 C32 O128]'
_cell_volume [2743.5167]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0348 0.2569 0.3763 1
Na Na1 8 0.0000 0.0000 0.3400 1
Fe Fe2 16 0.1238 0.1216 0.7525 1
P P3 8 0.0000 0.0000 0.1252 1
C C4 16 0.0882 0.4129 0.2141 1
C C5 16 0.0891 0.0872 0.5345 1
O O6 16 0.0189 0.3538 0.2314 1
O O7 16 0.0202 0.1466 0.5164 1
O O8 16 0.0638 0.4349 0.5637 1
O O9 16 0.0655 0.0619 0.1891 1
O O10 16 0.1009 0.0139 0.4805 1
O O11 16 0.1014 0.3540 0.8552 1
O O12 16 0.1019 0.4844 0.2698 1
O O13 16 0.1042 0.1488 0.8922 1
] | 0.047 | 0.089 | 0.0359 | 0.0849 |
MP | Y3U2O10 | data_[Y6U4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7796]
_cell_length_b [5.3684]
_cell_length_c [8.3711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.1103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3U2O10]
_chemical_formula_sum '[Y6 U4 O20]'
_cell_volume [386.4591]
_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 4 0.1023 0.0000 0.4042 1
Y Y1 2 0.0000 0.5000 0.0000 1
U U2 4 0.1968 0.5000 0.7942 1
O O3 8 0.1052 0.2499 0.8936 1
O O4 8 0.2049 0.2421 0.2916 1
O O5 4 0.0000 0.2662 0.5000 1
] | 0.147 | 0.0 | 0.0861 | 0.0 |
MP | InHg6Sb4Br7 | data_[In4Hg24Sb16Br28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [13.3760]
_cell_length_b [13.3760]
_cell_length_c [13.3760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [InHg6Sb4Br7]
_chemical_formula_sum '[In4 Hg24 Sb16 Br28]'
_cell_volume [2393.1790]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.0000 0.0000 1
Hg Hg1 24 0.0515 0.1871 0.7038 1
Sb Sb2 8 0.1333 0.6333 0.8667 1
Sb Sb3 8 0.2382 0.2382 0.2382 1
Br Br4 24 0.0390 0.5477 0.3048 1
Br Br5 4 0.0000 0.0000 0.5000 1
] | 1.127 | 0.0 | 0.3371 | 0.0 |
MP | GdPH5CO7 | data_[Gd2P2H10C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6079]
_cell_length_b [7.0005]
_cell_length_c [7.8377]
_cell_angle_alpha [111.6706]
_cell_angle_beta [96.2816]
_cell_angle_gamma [90.3792]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GdPH5CO7]
_chemical_formula_sum '[Gd2 P2 H10 C2 O14]'
_cell_volume [334.4782]
_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
[
Gd Gd0 2 0.1271 0.2216 0.9338 1
P P1 2 0.3268 0.7490 0.9810 1
H H2 2 0.1649 0.5215 0.3221 1
H H3 2 0.2804 0.3275 0.3523 1
H H4 2 0.3723 0.7077 0.8001 1
H H5 2 0.4754 0.2583 0.6066 1
H H6 2 0.4833 0.8809 0.5919 1
C C7 2 0.0599 0.9068 0.5023 1
O O8 2 0.0535 0.7545 0.3496 1
O O9 2 0.1547 0.9195 0.6550 1
O O10 2 0.1811 0.5722 0.9752 1
O O11 2 0.1970 0.9423 0.0377 1
O O12 2 0.2149 0.3819 0.2602 1
O O13 2 0.4124 0.2003 0.4781 1
O O14 2 0.4719 0.2235 0.8942 1
] | 3.271 | 0.116 | 0.5689 | 0.104 |
MP | CuH12N2(OF2)2 | data_[Cu4H48N8O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
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 [C2/c]
_cell_length_a [10.8826]
_cell_length_b [9.2454]
_cell_length_c [7.3374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7904]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH12N2(OF2)2]
_chemical_formula_sum '[Cu4 H48 N8 O8 F16]'
_cell_volume [694.6411]
_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 0.1997 0.2500 1
H H1 8 0.0393 0.1254 0.6064 1
H H2 8 0.1116 0.4977 0.9185 1
H H3 8 0.1503 0.2465 0.6113 1
H H4 8 0.1704 0.3659 0.0909 1
H H5 8 0.2396 0.3933 0.9179 1
H H6 8 0.2441 0.0200 0.4005 1
N N7 8 0.1952 0.4442 0.0085 1
O O8 8 0.0606 0.2078 0.5340 1
F F9 8 0.2218 0.1888 0.2495 1
F F10 4 0.0000 0.0124 0.7500 1
F F11 4 0.0000 0.4116 0.2500 1
] | 0.708 | 0.028 | 0.2561 | 0.0345 |
MP | Li4Bi2O5 | data_[Li16Bi8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [13.9115]
_cell_length_b [5.3748]
_cell_length_c [8.8437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Li4Bi2O5]
_chemical_formula_sum '[Li16 Bi8 O20]'
_cell_volume [661.2574]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0351 0.0597 0.6387 1
Li Li1 4 0.2477 0.7500 0.7500 1
Li Li2 4 0.2500 0.0000 0.4632 1
Bi Bi3 8 0.1182 0.5306 0.4471 1
O O4 8 0.0376 0.0588 0.8586 1
O O5 8 0.1182 0.5734 0.0272 1
O O6 4 0.2500 0.0000 0.8914 1
] | 2.77 | 0.087 | 0.5294 | 0.0835 |
MP | Ba(SbO3)2 | data_[Ba1Sb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.3911]
_cell_length_b [5.3911]
_cell_length_c [5.8719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Ba(SbO3)2]
_chemical_formula_sum '[Ba1 Sb2 O6]'
_cell_volume [147.7973]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.3333 0.6667 0.5000 1
O O2 6 0.0000 0.3861 0.3057 1
] | 2.861 | 0.0 | 0.537 | 0.0 |
MP | ZnI2 | data_[Zn3I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1065]
_cell_length_b [4.1065]
_cell_length_c [21.3990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZnI2]
_chemical_formula_sum '[Zn3 I6]'
_cell_volume [312.5124]
_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
[
Zn Zn0 3 0.0000 0.0000 0.0000 1
I I1 6 0.0000 0.0000 0.2572 1
] | 1.8 | 0.141 | 0.4321 | 0.1204 |
MP | Li2VSiO4 | data_[Li4V2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.8289]
_cell_length_b [5.8010]
_cell_length_c [7.9347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1276]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2VSiO4]
_chemical_formula_sum '[Li4 V2 Si2 O8]'
_cell_volume [177.2167]
_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 0.5068 0.1453 0.4979 1
Li Li1 2 0.7644 0.3057 0.2559 1
V V2 2 0.2704 0.3487 0.7394 1
Si Si3 2 0.9929 0.1652 0.0010 1
O O4 2 0.1012 0.1030 0.4977 1
O O5 2 0.3142 0.2994 0.2178 1
O O6 2 0.6536 0.1618 0.0033 1
O O7 2 0.8652 0.3194 0.7857 1
] | 1.752 | 0.099 | 0.4263 | 0.0922 |
MP | Dy3CuSiSe7 | data_[Dy6Cu2Si2Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3427]
_cell_length_b [10.3427]
_cell_length_c [6.0171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Dy3CuSiSe7]
_chemical_formula_sum '[Dy6 Cu2 Si2 Se14]'
_cell_volume [557.4205]
_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
[
Dy Dy0 6 0.1318 0.3556 0.7404 1
Cu Cu1 2 0.0000 0.0000 0.1896 1
Si Si2 2 0.3333 0.6667 0.3291 1
Se Se3 6 0.0987 0.2615 0.2107 1
Se Se4 6 0.1004 0.5796 0.4846 1
Se Se5 2 0.3333 0.6667 0.9513 1
] | 1.52 | 0.0 | 0.3964 | 0.0 |
MP | Li3SbS4 | data_[Li6Sb2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.0294]
_cell_length_b [6.9209]
_cell_length_c [6.4772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li3SbS4]
_chemical_formula_sum '[Li6 Sb2 S8]'
_cell_volume [359.9463]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2463 0.3243 0.9969 1
Li Li1 2 0.0000 0.1535 0.5030 1
Sb Sb2 2 0.0000 0.8263 0.9955 1
S S3 4 0.2416 0.6649 0.1150 1
S S4 2 0.0000 0.1479 0.1195 1
S S5 2 0.0000 0.8199 0.6293 1
] | 2.289 | 0.0 | 0.4854 | 0.0 |
MP | Ba13Dy8Zn4Pt4O37 | data_[Ba26Dy16Zn8Pt8O74]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [18.9224]
_cell_length_b [18.9224]
_cell_length_c [5.7784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba13Dy8Zn4Pt4O37]
_chemical_formula_sum '[Ba26 Dy16 Zn8 Pt8 O74]'
_cell_volume [2068.9897]
_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 8 0.0167 0.3916 0.0000 1
Ba Ba1 8 0.0640 0.1371 0.5000 1
Ba Ba2 8 0.0717 0.7960 0.0000 1
Ba Ba3 2 0.0000 0.0000 0.0000 1
Dy Dy4 8 0.1215 0.3160 0.5000 1
Dy Dy5 8 0.1929 0.7380 0.5000 1
Zn Zn6 8 0.1025 0.2184 0.0000 1
Pt Pt7 8 0.0377 0.7003 0.5000 1
O O8 16 0.0357 0.2697 0.2573 1
O O9 16 0.1120 0.6728 0.2582 1
O O10 16 0.1771 0.2339 0.2520 1
O O11 8 0.0161 0.3974 0.5000 1
O O12 8 0.0622 0.1240 0.0000 1
O O13 8 0.0826 0.8014 0.5000 1
O O14 2 0.0000 0.0000 0.5000 1
] | 2.19 | 0.0 | 0.4754 | 0.0 |
MP | Na4Cr2P4O15 | data_[Na8Cr4P8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
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 [7.8657]
_cell_length_b [9.8773]
_cell_length_c [10.5274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na4Cr2P4O15]
_chemical_formula_sum '[Na8 Cr4 P8 O30]'
_cell_volume [665.7072]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1442 0.1586 0.1803 1
Na Na1 4 0.1541 0.5355 0.2135 1
Cr Cr2 4 0.3697 0.7440 0.5525 1
P P3 4 0.1288 0.6464 0.7000 1
P P4 4 0.4190 0.1239 0.6026 1
O O5 4 0.0411 0.0425 0.8620 1
O O6 4 0.1272 0.7297 0.5748 1
O O7 4 0.1443 0.7458 0.8202 1
O O8 4 0.2687 0.0075 0.5560 1
O O9 4 0.3455 0.5586 0.7904 1
O O10 4 0.3988 0.1935 0.4635 1
O O11 4 0.4184 0.2281 0.7124 1
O O12 2 0.5000 0.0000 0.0000 1
] | 0.563 | 0.18 | 0.2215 | 0.1444 |
MP | CsBa2Cr2F11 | data_[Cs2Ba4Cr4F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.1117]
_cell_length_b [6.1117]
_cell_length_c [15.5635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CsBa2Cr2F11]
_chemical_formula_sum '[Cs2 Ba4 Cr4 F22]'
_cell_volume [581.3368]
_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 0.0000 0.0000 0.0000 1
Ba Ba1 4 0.0000 0.5000 0.2500 1
Cr Cr2 4 0.0000 0.0000 0.3748 1
F F3 16 0.2248 0.2248 0.3663 1
F F4 4 0.0000 0.0000 0.2503 1
F F5 2 0.0000 0.0000 0.5000 1
] | 3.471 | 0.0 | 0.5832 | 0.0 |
MP | BaNiO3 | data_[Ba2Ni2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7189]
_cell_length_b [5.7189]
_cell_length_c [4.8261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [BaNiO3]
_chemical_formula_sum '[Ba2 Ni2 O6]'
_cell_volume [136.6949]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.2497 1
Ni Ni1 2 0.0000 0.0000 0.4883 1
O O2 6 0.1464 0.2929 0.7381 1
] | 1.516 | 0.0 | 0.3958 | 0.0 |
MP | KZnBr3O2 | data_[K4Zn4Br12O8]
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
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3479]
_cell_length_b [8.9604]
_cell_length_c [13.5445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KZnBr3O2]
_chemical_formula_sum '[K4 Zn4 Br12 O8]'
_cell_volume [891.7716]
_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 0.1033 0.9684 0.4080 1
Zn Zn1 4 0.1735 0.5246 0.4123 1
Br Br2 4 0.0968 0.6436 0.5623 1
Br Br3 4 0.1464 0.6590 0.2642 1
Br Br4 4 0.1647 0.7006 0.9188 1
O O5 4 0.1768 0.9802 0.6987 1
O O6 4 0.2412 0.9807 0.1236 1
] | 0.043 | 0.344 | 0.0335 | 0.2297 |
MP | Li9Al3P8O29 | data_[Li18Al6P16O58]
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-3c1]
_cell_length_a [9.6706]
_cell_length_b [9.6706]
_cell_length_c [13.6459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Li9Al3P8O29]
_chemical_formula_sum '[Li18 Al6 P16 O58]'
_cell_volume [1105.1991]
_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 12 0.1012 0.3383 0.4358 1
Li Li1 4 0.3333 0.6667 0.1187 1
Li Li2 2 0.0000 0.0000 0.0000 1
Al Al3 6 0.0000 0.4345 0.2500 1
P P4 12 0.0921 0.3185 0.6573 1
P P5 4 0.3333 0.6667 0.8706 1
O O6 12 0.0015 0.2269 0.5663 1
O O7 12 0.0786 0.3380 0.1593 1
O O8 12 0.1026 0.4812 0.6699 1
O O9 12 0.1837 0.5128 0.3320 1
O O10 6 0.0000 0.2079 0.7500 1
O O11 4 0.3333 0.6667 0.9820 1
] | 5.359 | 0.011 | 0.6905 | 0.0164 |
MP | Re3Br9O2 | data_[Re12Br36O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3598]
_cell_length_b [10.6110]
_cell_length_c [10.8510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Re3Br9O2]
_chemical_formula_sum '[Re12 Br36 O8]'
_cell_volume [1711.5248]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 8 0.1938 0.1092 0.3597 1
Re Re1 4 0.2105 0.5000 0.8676 1
Br Br2 8 0.0444 0.1627 0.2313 1
Br Br3 8 0.1601 0.3426 0.4765 1
Br Br4 8 0.2373 0.2777 0.8037 1
Br Br5 4 0.0668 0.5000 0.7013 1
Br Br6 4 0.1311 0.0000 0.5307 1
Br Br7 4 0.1341 0.0000 0.9980 1
O O8 4 0.0000 0.2472 0.0000 1
O O9 4 0.1606 0.5000 0.9899 1
] | 0.073 | 0.229 | 0.0506 | 0.1722 |
MP | FeSb(ClO)8 | data_[Fe1Sb1Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4720]
_cell_length_b [8.5739]
_cell_length_c [9.0750]
_cell_angle_alpha [92.2224]
_cell_angle_beta [93.0720]
_cell_angle_gamma [91.3035]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeSb(ClO)8]
_chemical_formula_sum '[Fe1 Sb1 Cl8 O8]'
_cell_volume [579.9394]
_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
[
Fe Fe0 1 0.0071 0.9971 0.0007 1
Sb Sb1 1 0.4988 0.5152 0.5010 1
Cl Cl2 1 0.0182 0.9613 0.2501 1
Cl Cl3 1 0.0421 0.9943 0.7527 1
Cl Cl4 1 0.2661 0.6981 0.4956 1
Cl Cl5 1 0.2730 0.2998 0.4716 1
Cl Cl6 1 0.4939 0.5033 0.7606 1
Cl Cl7 1 0.5190 0.5216 0.2424 1
Cl Cl8 1 0.7265 0.3042 0.5046 1
Cl Cl9 1 0.7548 0.6996 0.5331 1
O O10 1 0.0075 0.4418 0.3887 1
O O11 1 0.0180 0.7804 0.0168 1
O O12 1 0.2504 0.9827 0.9916 1
O O13 1 0.4942 0.9987 0.4241 1
O O14 1 0.5134 0.9794 0.5574 1
O O15 1 0.7680 0.1148 0.9982 1
O O16 1 0.8896 0.2227 0.0083 1
O O17 1 0.9595 0.4850 0.6025 1
] | 0.67 | 0.932 | 0.2474 | 0.4359 |
MP | InAgP2O7 | data_[In4Ag4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
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 [7.6078]
_cell_length_b [8.4125]
_cell_length_c [10.0002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InAgP2O7]
_chemical_formula_sum '[In4 Ag4 P8 O28]'
_cell_volume [593.7018]
_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 0.2427 0.5048 0.2476 1
Ag Ag1 4 0.2090 0.5272 0.6952 1
P P2 4 0.1762 0.2125 0.4516 1
P P3 4 0.4235 0.7476 0.5393 1
O O4 4 0.0455 0.0890 0.3510 1
O O5 4 0.1325 0.1147 0.8958 1
O O6 4 0.1916 0.2043 0.6083 1
O O7 4 0.3171 0.7162 0.3785 1
O O8 4 0.3198 0.6329 0.0950 1
O O9 4 0.3785 0.1649 0.4424 1
O O10 4 0.4749 0.5933 0.6305 1
] | 2.45 | 0.0 | 0.5009 | 0.0 |
MP | Na2MgSi5O12 | data_[Na4Mg2Si10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.3338]
_cell_length_b [8.7380]
_cell_length_c [9.3452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Na2MgSi5O12]
_chemical_formula_sum '[Na4 Mg2 Si10 O24]'
_cell_volume [421.5824]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.4571 0.2500 1
Na Na1 2 0.5000 0.0515 0.2500 1
Mg Mg2 2 0.5000 0.3461 0.7500 1
Si Si3 4 0.1806 0.1514 0.4556 1
Si Si4 4 0.3020 0.3344 0.0366 1
Si Si5 2 0.0000 0.1521 0.7500 1
O O6 4 0.1007 0.2337 0.1121 1
O O7 4 0.1824 0.0144 0.8756 1
O O8 4 0.2004 0.3063 0.8558 1
O O9 4 0.2390 0.1560 0.6381 1
O O10 4 0.3086 0.4959 0.5984 1
O O11 4 0.4142 0.2463 0.4086 1
] | 5.019 | 0.046 | 0.6741 | 0.0509 |
MP | BaSr7Ti7MnO24 | data_[Ba3Sr21Ti21Mn3O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
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 [R3m]
_cell_length_a [11.1632]
_cell_length_b [11.1632]
_cell_length_c [13.6661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaSr7Ti7MnO24]
_chemical_formula_sum '[Ba3 Sr21 Ti21 Mn3 O72]'
_cell_volume [1474.8657]
_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 0.2486 1
Sr Sr1 9 0.0018 0.5009 0.7495 1
Sr Sr2 9 0.1676 0.3352 0.5838 1
Sr Sr3 3 0.0000 0.0000 0.7515 1
Ti Ti4 9 0.0020 0.5010 0.4997 1
Ti Ti5 9 0.1675 0.3350 0.3338 1
Ti Ti6 3 0.0000 0.0000 0.5013 1
Mn Mn7 3 0.0000 0.0000 0.9989 1
O O8 18 0.0002 0.2493 0.7501 1
O O9 18 0.0797 0.4127 0.9165 1
O O10 9 0.0821 0.1641 0.9172 1
O O11 9 0.0848 0.9152 0.4190 1
O O12 9 0.1664 0.0832 0.5841 1
O O13 9 0.1675 0.0838 0.0795 1
] | 0.992 | 0.011 | 0.3134 | 0.0164 |
MP | K2Ge2PbS6 | data_[K8Ge8Pb4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4676]
_cell_length_b [14.6140]
_cell_length_c [9.1531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Ge2PbS6]
_chemical_formula_sum '[K8 Ge8 Pb4 S24]'
_cell_volume [1266.4165]
_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 0.0991 0.3628 0.0183 1
Ge Ge1 8 0.1839 0.1601 0.5593 1
Pb Pb2 4 0.0000 0.0113 0.2500 1
S S3 8 0.0436 0.1329 0.9619 1
S S4 8 0.2020 0.4518 0.3347 1
S S5 8 0.2204 0.3009 0.6627 1
] | 2.211 | 0.0 | 0.4775 | 0.0 |
MP | K3Ce(AsO4)2 | data_[K6Ce2As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7563]
_cell_length_b [5.9644]
_cell_length_c [10.0327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3Ce(AsO4)2]
_chemical_formula_sum '[K6 Ce2 As4 O16]'
_cell_volume [463.9472]
_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 0.0057 0.2500 0.1959 1
K K1 2 0.1408 0.7500 0.4101 1
K K2 2 0.2979 0.2500 0.9158 1
Ce Ce3 2 0.4898 0.7500 0.7125 1
As As4 2 0.2616 0.7500 0.0862 1
As As5 2 0.3075 0.2500 0.5728 1
O O6 4 0.2501 0.0141 0.6617 1
O O7 4 0.3479 0.5132 0.1622 1
O O8 2 0.0436 0.7500 0.1037 1
O O9 2 0.2090 0.2500 0.4165 1
O O10 2 0.3182 0.7500 0.9212 1
O O11 2 0.4751 0.7500 0.4564 1
] | 0.368 | 0.022 | 0.1668 | 0.0285 |
MP | BaYBr5 | data_[Ba8Y8Br40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9132]
_cell_length_b [10.7921]
_cell_length_c [18.9677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.9807]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaYBr5]
_chemical_formula_sum '[Ba8 Y8 Br40]'
_cell_volume [2054.8352]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2084 0.7299 0.4565 1
Ba Ba1 4 0.3322 0.2173 0.6425 1
Y Y2 4 0.2073 0.6951 0.6900 1
Y Y3 4 0.2146 0.2204 0.3401 1
Br Br4 4 0.0084 0.1849 0.9949 1
Br Br5 4 0.0595 0.6819 0.2322 1
Br Br6 4 0.0995 0.1366 0.6861 1
Br Br7 4 0.1108 0.0236 0.2091 1
Br Br8 4 0.2691 0.0903 0.9564 1
Br Br9 4 0.2749 0.0419 0.4682 1
Br Br10 4 0.2869 0.6008 0.1452 1
Br Br11 4 0.3677 0.5519 0.6694 1
Br Br12 4 0.4125 0.7302 0.8713 1
Br Br13 4 0.4469 0.2204 0.3623 1
] | 3.837 | 0.056 | 0.6076 | 0.0594 |
MP | V3(OF3)2 | data_[V6O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.5410]
_cell_length_b [4.7537]
_cell_length_c [10.4113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [V3(OF3)2]
_chemical_formula_sum '[V6 O4 F12]'
_cell_volume [272.6680]
_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
[
V V0 2 0.2763 0.2696 0.2545 1
V V1 2 0.5006 0.2478 0.0016 1
V V2 2 0.7420 0.2341 0.7454 1
O O3 2 0.4672 0.4566 0.8233 1
O O4 2 0.5150 0.0580 0.1757 1
F F5 2 0.0266 0.0115 0.6955 1
F F6 2 0.2233 0.4264 0.0817 1
F F7 2 0.2953 0.0539 0.4182 1
F F8 2 0.7019 0.4417 0.5762 1
F F9 2 0.7716 0.0778 0.9214 1
F F10 2 0.9805 0.4704 0.3071 1
] | 1.43 | 0.053 | 0.3839 | 0.0569 |
MP | NaCrH22N6(Cl2O)2 | data_[Na4Cr4H88N24Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1463]
_cell_length_b [9.2751]
_cell_length_c [22.8541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaCrH22N6(Cl2O)2]
_chemical_formula_sum '[Na4 Cr4 H88 N24 Cl16 O8]'
_cell_volume [1514.8346]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1031 0.0934 0.8737 1
Cr Cr1 4 0.0991 0.9034 0.1216 1
H H2 4 0.0078 0.6305 0.0954 1
H H3 4 0.0427 0.6471 0.3360 1
H H4 4 0.0467 0.8353 0.4402 1
H H5 4 0.0640 0.3663 0.2769 1
H H6 4 0.0743 0.4947 0.4774 1
H H7 4 0.0836 0.7166 0.0356 1
H H8 4 0.0838 0.0895 0.6790 1
H H9 4 0.0866 0.1074 0.5618 1
H H10 4 0.1033 0.4653 0.7317 1
H H11 4 0.1294 0.0929 0.2065 1
H H12 4 0.1295 0.2270 0.3185 1
H H13 4 0.1367 0.9325 0.5723 1
H H14 4 0.1386 0.2652 0.6722 1
H H15 4 0.1763 0.1806 0.1437 1
H H16 4 0.1830 0.5607 0.4197 1
H H17 4 0.2099 0.7743 0.4791 1
H H18 4 0.2128 0.3890 0.4384 1
H H19 4 0.2296 0.3913 0.3261 1
H H20 4 0.2343 0.6520 0.0837 1
H H21 4 0.2384 0.1645 0.7232 1
H H22 4 0.2418 0.0251 0.5198 1
H H23 4 0.2445 0.5207 0.6844 1
N N24 4 0.0909 0.1053 0.1634 1
N N25 4 0.1061 0.7016 0.0798 1
N N26 4 0.1062 0.3370 0.3185 1
N N27 4 0.1147 0.4711 0.4354 1
N N28 4 0.1919 0.1639 0.6806 1
N N29 4 0.1928 0.0314 0.5620 1
Cl Cl30 4 0.0785 0.9797 0.3029 1
Cl Cl31 4 0.0977 0.8077 0.9386 1
Cl Cl32 4 0.0992 0.3891 0.8235 1
Cl Cl33 4 0.2324 0.6633 0.5612 1
O O34 4 0.1137 0.4893 0.6897 1
O O35 4 0.1842 0.8239 0.4416 1
] | 3.828 | 0.0 | 0.607 | 0.0 |
MP | Cd(NO4)2 | data_[Cd4N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [6.1487]
_cell_length_b [8.5021]
_cell_length_c [12.7507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cd(NO4)2]
_chemical_formula_sum '[Cd4 N8 O32]'
_cell_volume [659.2306]
_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 0.2237 0.6892 0.7694 1
N N1 4 0.1216 0.0007 0.8696 1
N N2 4 0.4651 0.0831 0.3231 1
O O3 4 0.0481 0.5811 0.2845 1
O O4 4 0.0576 0.1436 0.8691 1
O O5 4 0.0980 0.1361 0.5724 1
O O6 4 0.2439 0.5581 0.4442 1
O O7 4 0.2591 0.2240 0.5768 1
O O8 4 0.3628 0.0039 0.3860 1
O O9 4 0.4333 0.7067 0.1442 1
O O10 4 0.4624 0.0349 0.2289 1
] | 1.87 | 0.294 | 0.4404 | 0.2058 |
MP | LiMnF3 | data_[Li4Mn4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.3855]
_cell_length_b [5.0482]
_cell_length_c [9.0070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li4 Mn4 F12]'
_cell_volume [244.8697]
_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 0.2500 0.0000 0.8122 1
Mn Mn1 4 0.2500 0.0000 0.4019 1
F F2 8 0.0853 0.2188 0.5873 1
F F3 4 0.0477 0.2500 0.2500 1
] | 3.824 | 0.03 | 0.6067 | 0.0364 |
MP | Li3OsN2 | data_[Li12Os4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7075]
_cell_length_b [8.0452]
_cell_length_c [8.6230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.6454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3OsN2]
_chemical_formula_sum '[Li12 Os4 N8]'
_cell_volume [368.4445]
_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 0.0882 0.1046 0.3467 1
Li Li1 4 0.2082 0.0413 0.0198 1
Li Li2 4 0.3262 0.6839 0.1325 1
Os Os3 4 0.2091 0.1646 0.7025 1
N N4 4 0.0156 0.6756 0.4339 1
N N5 4 0.4339 0.0277 0.9120 1
] | 0.638 | 0.278 | 0.2399 | 0.1978 |
MP | CdGe(BiO3)2 | data_[Cd4Ge4Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.5861]
_cell_length_b [10.3514]
_cell_length_c [5.7090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CdGe(BiO3)2]
_chemical_formula_sum '[Cd4 Ge4 Bi8 O24]'
_cell_volume [625.5980]
_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 0.0000 0.1139 0.7500 1
Ge Ge1 4 0.0000 0.3464 0.2500 1
Bi Bi2 8 0.2412 0.3926 0.7851 1
O O3 8 0.0785 0.2504 0.4650 1
O O4 8 0.1218 0.4442 0.1250 1
O O5 8 0.1466 0.0296 0.9865 1
] | 1.913 | 0.0 | 0.4454 | 0.0 |
MP | Fe4O5F3 | data_[Fe16O20F12]
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 [Cmcm]
_cell_length_a [6.4133]
_cell_length_b [7.0529]
_cell_length_c [12.0978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Fe4O5F3]
_chemical_formula_sum '[Fe16 O20 F12]'
_cell_volume [547.2104]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.0000 0.0087 0.1284 1
Fe Fe1 4 0.0000 0.4680 0.2500 1
Fe Fe2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1943 0.4957 0.1189 1
O O4 4 0.0000 0.1857 0.2500 1
F F5 8 0.0000 0.1905 0.5016 1
F F6 4 0.0000 0.1958 0.7500 1
] | 0.096 | 0.102 | 0.0624 | 0.0943 |
MP | Mn2SnC10(BrO5)2 | data_[Mn8Sn4C40Br8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.4623]
_cell_length_b [7.7617]
_cell_length_c [17.1146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2SnC10(BrO5)2]
_chemical_formula_sum '[Mn8 Sn4 C40 Br8 O40]'
_cell_volume [1924.2685]
_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
[
Mn Mn0 4 0.1774 0.1474 0.3611 1
Mn Mn1 4 0.3622 0.6455 0.1123 1
Sn Sn2 4 0.2407 0.6398 0.9524 1
C C3 4 0.0773 0.1340 0.3991 1
C C4 4 0.1221 0.5135 0.7765 1
C C5 4 0.1293 0.1687 0.7917 1
C C6 4 0.2402 0.2204 0.9547 1
C C7 4 0.2854 0.1424 0.3364 1
C C8 4 0.2865 0.0193 0.6356 1
C C9 4 0.2906 0.6811 0.6359 1
C C10 4 0.4215 0.0238 0.5728 1
C C11 4 0.4278 0.6852 0.5784 1
C C12 4 0.4491 0.6423 0.2173 1
Br Br13 4 0.0983 0.6751 0.4397 1
Br Br14 4 0.3094 0.6761 0.3616 1
O O15 4 0.0169 0.1297 0.4236 1
O O16 4 0.0882 0.6110 0.7238 1
O O17 4 0.0983 0.0570 0.7460 1
O O18 4 0.2403 0.1214 0.6507 1
O O19 4 0.2483 0.5744 0.6527 1
O O20 4 0.2810 0.1425 0.0137 1
O O21 4 0.3531 0.1438 0.3220 1
O O22 4 0.4586 0.1281 0.5478 1
O O23 4 0.4717 0.5816 0.5618 1
O O24 4 0.4935 0.1405 0.2175 1
] | 2.498 | 0.537 | 0.5054 | 0.3099 |
MP | Sr2Sb2O7 | data_[Sr8Sb8O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5729]
_cell_length_b [10.5253]
_cell_length_c [7.7995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Sr2Sb2O7]
_chemical_formula_sum '[Sr8 Sb8 O28]'
_cell_volume [621.6719]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Sr Sr1 4 0.2500 0.2500 0.7500 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
Sb Sb3 4 0.2500 0.2500 0.2500 1
O O4 16 0.2047 0.6188 0.5679 1
O O5 8 0.0000 0.0916 0.7187 1
O O6 4 0.0000 0.2500 0.1519 1
] | 1.37 | 0.0 | 0.3752 | 0.0 |
MP | Rb3Au3Cl8 | data_[Rb12Au12Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3279]
_cell_length_b [7.7108]
_cell_length_c [18.7610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb3Au3Cl8]
_chemical_formula_sum '[Rb12 Au12 Cl32]'
_cell_volume [1766.8738]
_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 0.1825 0.4955 0.0838 1
Rb Rb1 4 0.0000 0.0158 0.7500 1
Au Au2 8 0.1146 0.4969 0.3088 1
Au Au3 4 0.0000 0.0000 0.0000 1
Cl Cl4 8 0.0412 0.2871 0.3759 1
Cl Cl5 8 0.0628 0.2217 0.9293 1
Cl Cl6 8 0.1769 0.0285 0.5638 1
Cl Cl7 8 0.2023 0.3000 0.7466 1
] | 0.812 | 0.0 | 0.2785 | 0.0 |
MP | BaAlPO5F | data_[Ba4Al4P4O20F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2049]
_cell_length_b [12.9050]
_cell_length_c [7.8805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7915]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaAlPO5F]
_chemical_formula_sum '[Ba4 Al4 P4 O20 F4]'
_cell_volume [463.8934]
_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 0.3630 0.2015 0.3135 1
Al Al1 2 0.0000 0.0000 0.5000 1
Al Al2 2 0.5000 0.0000 0.0000 1
P P3 4 0.1278 0.6104 0.6959 1
O O4 4 0.2021 0.5252 0.8525 1
O O5 4 0.2113 0.1128 0.9450 1
O O6 4 0.2270 0.7173 0.7896 1
O O7 4 0.2820 0.5877 0.5723 1
O O8 4 0.3162 0.5434 0.2401 1
F F9 4 0.1423 0.1328 0.5392 1
] | 0.341 | 0.078 | 0.1583 | 0.0768 |
MP | KPr6OsI10 | data_[K4Pr24Os4I40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
Os 2.2000 1.3000 0.6730
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.8289]
_cell_length_b [13.8600]
_cell_length_c [14.3349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KPr6OsI10]
_chemical_formula_sum '[K4 Pr24 Os4 I40]'
_cell_volume [3144.9171]
_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 0.0590 0.2500 0.9854 1
Pr Pr1 8 0.0581 0.1064 0.3807 1
Pr Pr2 8 0.2032 0.1078 0.6157 1
Pr Pr3 4 0.0150 0.7500 0.3874 1
Pr Pr4 4 0.2240 0.7500 0.8884 1
Os Os5 4 0.1288 0.2500 0.4988 1
I I6 8 0.0383 0.0768 0.7508 1
I I7 8 0.1217 0.5856 0.0030 1
I I8 8 0.1229 0.5829 0.5029 1
I I9 8 0.2125 0.0892 0.2362 1
I I10 4 0.0320 0.7500 0.7680 1
I I11 4 0.2192 0.7500 0.2749 1
] | 0.002 | 0.0 | 0.0029 | 0.0 |
MP | Li2VF5 | data_[Li8V4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.4820]
_cell_length_b [6.9505]
_cell_length_c [7.8180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5978]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2VF5]
_chemical_formula_sum '[Li8 V4 F20]'
_cell_volume [406.5411]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0019 0.1909 0.7008 1
Li Li1 2 0.2621 0.0025 0.4591 1
Li Li2 2 0.5294 0.2621 0.1856 1
Li Li3 2 0.7510 0.4818 0.5192 1
V V4 2 0.2536 0.4812 0.6009 1
V V5 2 0.7430 0.0124 0.4036 1
F F6 2 0.0015 0.0220 0.9031 1
F F7 2 0.2392 0.1973 0.6382 1
F F8 2 0.2522 0.4368 0.3501 1
F F9 2 0.2920 0.2436 0.0620 1
F F10 2 0.4899 0.0561 0.3607 1
F F11 2 0.5131 0.4673 0.6234 1
F F12 2 0.7004 0.2451 0.9828 1
F F13 2 0.7547 0.2831 0.3424 1
F F14 2 0.7641 0.0959 0.6561 1
F F15 2 0.9914 0.4544 0.6180 1
] | 2.196 | 0.056 | 0.476 | 0.0594 |
MP | FeH44C12(N5O8)2 | data_[Fe1H44C12N10O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
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 [P-1]
_cell_length_a [9.1960]
_cell_length_b [9.4537]
_cell_length_c [9.8280]
_cell_angle_alpha [88.1235]
_cell_angle_beta [75.7244]
_cell_angle_gamma [61.1854]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH44C12(N5O8)2]
_chemical_formula_sum '[Fe1 H44 C12 N10 O16]'
_cell_volume [721.7668]
_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
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
H H1 2 0.0291 0.1675 0.2170 1
H H2 2 0.0462 0.8435 0.2400 1
H H3 2 0.0892 0.6949 0.8671 1
H H4 2 0.0910 0.3746 0.8470 1
H H5 2 0.1401 0.4997 0.3155 1
H H6 2 0.1639 0.3695 0.0014 1
H H7 2 0.1672 0.3227 0.2989 1
H H8 2 0.1947 0.4804 0.6389 1
H H9 2 0.2348 0.7732 0.1359 1
H H10 2 0.2794 0.0407 0.8778 1
H H11 2 0.2914 0.1907 0.6388 1
H H12 2 0.2958 0.8469 0.3584 1
H H13 2 0.3243 0.8701 0.8033 1
H H14 2 0.3422 0.5518 0.6429 1
H H15 2 0.3569 0.4664 0.0048 1
H H16 2 0.3696 0.6328 0.3551 1
H H17 2 0.3990 0.9526 0.1503 1
H H18 2 0.4085 0.3179 0.3042 1
H H19 2 0.4342 0.5462 0.8520 1
H H20 2 0.4537 0.1838 0.0032 1
H H21 2 0.4908 0.9464 0.3585 1
H H22 2 0.4963 0.7249 0.5717 1
C C23 2 0.2005 0.3572 0.8855 1
C C24 2 0.3036 0.4608 0.6793 1
C C25 2 0.3973 0.4543 0.8889 1
C C26 2 0.3992 0.1755 0.6788 1
C C27 2 0.4056 0.7256 0.3189 1
C C28 2 0.4922 0.1697 0.8874 1
N N29 2 0.0608 0.1881 0.4957 1
N N30 2 0.2487 0.4822 0.8357 1
N N31 2 0.3455 0.1913 0.8349 1
N N32 2 0.4502 0.2972 0.6246 1
N N33 2 0.4535 0.7093 0.1624 1
O O34 2 0.0066 0.8141 0.8711 1
O O35 2 0.0424 0.6631 0.4639 1
O O36 2 0.0893 0.0817 0.5814 1
O O37 2 0.1116 0.8128 0.1393 1
O O38 2 0.1399 0.1456 0.3642 1
O O39 2 0.2128 0.3947 0.2573 1
O O40 2 0.2499 0.9509 0.8884 1
O O41 2 0.4771 0.7245 0.6763 1
] | 2.425 | 0.275 | 0.4986 | 0.1963 |
MP | Nb2SnO6 | data_[Nb8Sn4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.4125]
_cell_length_b [4.9612]
_cell_length_c [5.7072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb2SnO6]
_chemical_formula_sum '[Nb8 Sn4 O24]'
_cell_volume [492.7022]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.1703 0.2417 0.6739 1
Sn Sn1 4 0.0000 0.2252 0.2500 1
O O2 8 0.0729 0.0817 0.5927 1
O O3 8 0.1429 0.4659 0.9190 1
O O4 8 0.2195 0.0565 0.3528 1
] | 1.74 | 0.0 | 0.4248 | 0.0 |
MP | Li4V3Fe3(WO8)2 | data_[Li4V3Fe3W2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0020]
_cell_length_b [6.0483]
_cell_length_c [9.7889]
_cell_angle_alpha [90.0647]
_cell_angle_beta [90.1459]
_cell_angle_gamma [119.6286]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V3Fe3(WO8)2]
_chemical_formula_sum '[Li4 V3 Fe3 W2 O16]'
_cell_volume [308.8881]
_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 0.0055 0.0017 0.9906 1
Li Li1 1 0.3322 0.6633 0.9019 1
Li Li2 1 0.6653 0.3278 0.4053 1
Li Li3 1 0.9976 0.0007 0.4885 1
V V4 1 0.1834 0.3486 0.2179 1
V V5 1 0.3401 0.1668 0.7142 1
V V6 1 0.8278 0.1697 0.7146 1
Fe Fe7 1 0.1695 0.8372 0.2089 1
Fe Fe8 1 0.6661 0.8356 0.2098 1
Fe Fe9 1 0.8269 0.6545 0.7166 1
W W10 1 0.3309 0.6668 0.4862 1
W W11 1 0.6746 0.3422 0.9889 1
O O12 1 0.0130 0.0312 0.3017 1
O O13 1 0.0404 0.5053 0.3552 1
O O14 1 0.1632 0.8178 0.5905 1
O O15 1 0.1712 0.3400 0.5937 1
O O16 1 0.3175 0.6381 0.1127 1
O O17 1 0.3393 0.1908 0.0926 1
O O18 1 0.4654 0.5019 0.3548 1
O O19 1 0.4786 0.9523 0.3651 1
O O20 1 0.5157 0.0378 0.8412 1
O O21 1 0.5217 0.4782 0.8447 1
O O22 1 0.6515 0.8159 0.5919 1
O O23 1 0.6659 0.3340 0.6084 1
O O24 1 0.8320 0.6722 0.0837 1
O O25 1 0.8430 0.1919 0.0879 1
O O26 1 0.9652 0.4822 0.8400 1
O O27 1 0.9968 0.9953 0.8001 1
] | 1.307 | 0.035 | 0.3658 | 0.0411 |
MP | LiMoP2WO11 | data_[Li2Mo2P4W2O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
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 [Cm]
_cell_length_a [8.2994]
_cell_length_b [6.4746]
_cell_length_c [7.8803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiMoP2WO11]
_chemical_formula_sum '[Li2 Mo2 P4 W2 O22]'
_cell_volume [413.5816]
_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 0.0045 0.5000 0.0053 1
Mo Mo1 2 0.1540 0.0000 0.2263 1
P P2 2 0.2473 0.5000 0.3287 1
P P3 2 0.2528 0.0000 0.6699 1
W W4 2 0.3502 0.5000 0.7808 1
O O5 4 0.1449 0.3161 0.2347 1
O O6 4 0.3520 0.1882 0.7654 1
O O7 2 0.0740 0.0000 0.6865 1
O O8 2 0.1686 0.5000 0.8604 1
O O9 2 0.2407 0.5000 0.5256 1
O O10 2 0.2693 0.0000 0.4807 1
O O11 2 0.3232 0.0000 0.1324 1
O O12 2 0.4263 0.5000 0.3116 1
O O13 2 0.4953 0.5000 0.9916 1
] | 2.469 | 0.012 | 0.5027 | 0.0176 |
MP | AgH4WS4N | data_[Ag2H8W2S8N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.1523]
_cell_length_b [8.1523]
_cell_length_c [5.9200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [AgH4WS4N]
_chemical_formula_sum '[Ag2 H8 W2 S8 N2]'
_cell_volume [393.4412]
_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 0.0000 0.5000 0.7500 1
H H1 8 0.0164 0.8969 0.4004 1
W W2 2 0.0000 0.5000 0.2500 1
S S3 8 0.1196 0.3036 0.0457 1
N N4 2 0.0000 0.0000 0.5000 1
] | 1.71 | 0.023 | 0.4211 | 0.0295 |
MP | SnP2O7 | data_[Sn4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7498]
_cell_length_b [5.1749]
_cell_length_c [13.7599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnP2O7]
_chemical_formula_sum '[Sn4 P8 O28]'
_cell_volume [561.7458]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.2353 0.7457 0.9740 1
P P1 4 0.1913 0.2486 0.6175 1
P P2 4 0.3299 0.2424 0.8605 1
O O3 4 0.0176 0.1598 0.1048 1
O O4 4 0.1917 0.5372 0.0880 1
O O5 4 0.2051 0.0708 0.3758 1
O O6 4 0.2718 0.0815 0.0619 1
O O7 4 0.2814 0.5417 0.3629 1
O O8 4 0.3190 0.2171 0.2422 1
O O9 4 0.4890 0.6876 0.0652 1
] | 4.04 | 0.002 | 0.6202 | 0.0042 |
MP | Ba4GaB10H7O24 | data_[Ba16Ga4B40H28O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.0990]
_cell_length_b [12.3438]
_cell_length_c [22.9652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba4GaB10H7O24]
_chemical_formula_sum '[Ba16 Ga4 B40 H28 O96]'
_cell_volume [2000.6016]
_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 0.1080 0.3051 0.0604 1
Ba Ba1 4 0.1762 0.2373 0.6945 1
Ba Ba2 4 0.1793 0.0788 0.3129 1
Ba Ba3 4 0.1924 0.4123 0.4262 1
Ga Ga4 4 0.1110 0.0243 0.5443 1
B B5 4 0.0524 0.2802 0.9096 1
B B6 4 0.1383 0.2503 0.5466 1
B B7 4 0.1823 0.0952 0.9385 1
B B8 4 0.1996 0.3228 0.2185 1
B B9 4 0.2037 0.4776 0.2831 1
B B10 4 0.2619 0.4394 0.5755 1
B B11 4 0.2845 0.7951 0.3535 1
B B12 4 0.3072 0.4984 0.6837 1
B B13 4 0.4251 0.1066 0.0815 1
B B14 4 0.4352 0.3151 0.3121 1
H H15 4 0.0055 0.3243 0.3032 1
H H16 4 0.0551 0.1708 0.4661 1
H H17 4 0.1137 0.1769 0.1767 1
H H18 4 0.1462 0.3964 0.8382 1
H H19 4 0.2494 0.0227 0.1608 1
H H20 4 0.3789 0.1006 0.4453 1
H H21 4 0.3843 0.0308 0.7144 1
O O22 4 0.0114 0.3778 0.9441 1
O O23 4 0.0462 0.2404 0.4855 1
O O24 4 0.0526 0.4728 0.5720 1
O O25 4 0.0659 0.2494 0.1836 1
O O26 4 0.0736 0.1823 0.9527 1
O O27 4 0.0806 0.4592 0.8171 1
O O28 4 0.0810 0.3967 0.2496 1
O O29 4 0.1408 0.1772 0.8045 1
O O30 4 0.1703 0.0043 0.4663 1
O O31 4 0.2223 0.8485 0.0718 1
O O32 4 0.2310 0.2986 0.8862 1
O O33 4 0.2388 0.0847 0.0908 1
O O34 4 0.2518 0.0068 0.7015 1
O O35 4 0.2805 0.3357 0.5470 1
O O36 4 0.2882 0.4508 0.7380 1
O O37 4 0.2979 0.8983 0.3940 1
O O38 4 0.2984 0.3909 0.1754 1
O O39 4 0.3295 0.4269 0.6392 1
O O40 4 0.3363 0.2631 0.2579 1
O O41 4 0.3544 0.4759 0.0453 1
O O42 4 0.3595 0.4267 0.3212 1
O O43 4 0.3993 0.2460 0.3637 1
O O44 4 0.4719 0.2254 0.8350 1
O O45 4 0.4796 0.2143 0.0838 1
] | 4.336 | 0.002 | 0.6376 | 0.0042 |
MP | NaNb3O8 | data_[Na2Nb6O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.8282]
_cell_length_b [8.9375]
_cell_length_c [10.3293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [NaNb3O8]
_chemical_formula_sum '[Na2 Nb6 O16]'
_cell_volume [353.4064]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.0738 1
Nb Nb1 4 0.0000 0.3073 0.7543 1
Nb Nb2 2 0.0000 0.0000 0.4836 1
O O3 4 0.0000 0.1571 0.5975 1
O O4 4 0.0000 0.1600 0.2995 1
O O5 4 0.0000 0.1714 0.8800 1
O O6 2 0.0000 0.5000 0.5762 1
O O7 2 0.0000 0.5000 0.8498 1
] | 2.484 | 0.0 | 0.5041 | 0.0 |
MP | RbInP2O7 | data_[Rb4In4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6498]
_cell_length_b [10.5718]
_cell_length_c [8.6472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbInP2O7]
_chemical_formula_sum '[Rb4 In4 P8 O28]'
_cell_volume [674.0850]
_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 0.3140 0.6847 0.9481 1
In In1 4 0.2634 0.0999 0.7435 1
P P2 4 0.0624 0.1360 0.3127 1
P P3 4 0.3679 0.0967 0.1746 1
O O4 4 0.0464 0.2226 0.7693 1
O O5 4 0.1301 0.5810 0.2312 1
O O6 4 0.1649 0.0664 0.1923 1
O O7 4 0.1751 0.1048 0.4816 1
O O8 4 0.3583 0.0877 0.9987 1
O O9 4 0.4235 0.2292 0.2453 1
O O10 4 0.4919 0.5035 0.7780 1
] | 3.812 | 0.0 | 0.606 | 0.0 |
MP | Ta2OsSe6 | data_[Ta12Os6Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Os 2.2000 1.3000 0.6730
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [23.4547]
_cell_length_b [23.4547]
_cell_length_c [37.5623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Ta2OsSe6]
_chemical_formula_sum '[Ta12 Os6 Se36]'
_cell_volume [17895.4041]
_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
[
Ta Ta0 9 0.0000 0.6666 0.5000 1
Ta Ta1 3 0.0000 0.0000 0.0000 1
Os Os2 6 0.0000 0.0000 0.3333 1
Se Se3 18 0.0000 0.6667 0.4378 1
Se Se4 6 0.0000 0.0000 0.0624 1
Se Se5 6 0.0000 0.0000 0.2733 1
Se Se6 6 0.0000 0.0000 0.3934 1
] | 0.009 | 2.233 | 0.0097 | 0.692 |
MP | Na6MgAl4Si13O36 | data_[Na12Mg2Al8Si26O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
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 [C2]
_cell_length_a [27.3225]
_cell_length_b [8.6593]
_cell_length_c [5.2962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na6MgAl4Si13O36]
_chemical_formula_sum '[Na12 Mg2 Al8 Si26 O72]'
_cell_volume [1250.5439]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1656 0.1310 0.3310 1
Na Na1 4 0.1671 0.5319 0.8348 1
Na Na2 2 0.0000 0.0359 0.5000 1
Na Na3 2 0.0000 0.6359 0.0000 1
Mg Mg4 2 0.0000 0.2381 0.0000 1
Al Al5 4 0.1663 0.9274 0.8338 1
Al Al6 4 0.1670 0.7367 0.3327 1
Si Si7 4 0.0689 0.7375 0.6194 1
Si Si8 4 0.0708 0.9235 0.1225 1
Si Si9 4 0.0961 0.2431 0.7078 1
Si Si10 4 0.0968 0.4290 0.2208 1
Si Si11 4 0.2363 0.2389 0.9528 1
Si Si12 4 0.2366 0.4255 0.4517 1
Si Si13 2 0.0000 0.4291 0.5000 1
O O14 4 0.0362 0.4231 0.2236 1
O O15 4 0.0362 0.2709 0.6651 1
O O16 4 0.0423 0.5693 0.6423 1
O O17 4 0.0486 0.8188 0.3543 1
O O18 4 0.0493 0.8379 0.8582 1
O O19 4 0.0501 0.0930 0.1486 1
O O20 4 0.1142 0.3297 0.9751 1
O O21 4 0.1200 0.0725 0.6975 1
O O22 4 0.1200 0.3438 0.4782 1
O O23 4 0.1216 0.5965 0.1944 1
O O24 4 0.1295 0.7537 0.6381 1
O O25 4 0.1313 0.9029 0.1385 1
O O26 4 0.2027 0.9070 0.5308 1
O O27 4 0.2034 0.7555 0.0265 1
O O28 4 0.2117 0.0703 0.9710 1
O O29 4 0.2129 0.5951 0.4710 1
O O30 4 0.2152 0.3403 0.1891 1
O O31 4 0.2160 0.3255 0.6901 1
] | 5.219 | 0.042 | 0.6839 | 0.0474 |
MP | AgSb3PbS6 | data_[Ag2Sb6Pb2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.5863]
_cell_length_b [5.8643]
_cell_length_c [15.3380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [AgSb3PbS6]
_chemical_formula_sum '[Ag2 Sb6 Pb2 S12]'
_cell_volume [656.2686]
_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 0.7398 0.1790 0.2102 1
Sb Sb1 2 0.3316 0.3147 0.5327 1
Sb Sb2 2 0.3496 0.2878 0.2494 1
Sb Sb3 2 0.6580 0.2659 0.9694 1
Pb Pb4 2 0.9849 0.3248 0.7755 1
S S5 2 0.0704 0.1764 0.2957 1
S S6 2 0.1398 0.4668 0.1118 1
S S7 2 0.3204 0.3284 0.9255 1
S S8 2 0.4689 0.0680 0.7000 1
S S9 2 0.6550 0.4564 0.5972 1
S S10 2 0.7816 0.4708 0.3826 1
] | 1.234 | 0.112 | 0.3545 | 0.1012 |
MP | Li7Mn2(CoO4)3 | data_[Li28Mn8Co12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [19.4836]
_cell_length_b [8.5211]
_cell_length_c [5.2159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li7Mn2(CoO4)3]
_chemical_formula_sum '[Li28 Mn8 Co12 O48]'
_cell_volume [856.9621]
_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 0.1214 0.9171 0.8839 1
Li Li1 4 0.1218 0.4178 0.3763 1
Li Li2 4 0.1222 0.5795 0.8860 1
Li Li3 4 0.1232 0.7554 0.3714 1
Li Li4 4 0.1233 0.0771 0.3739 1
Li Li5 4 0.1239 0.2550 0.8761 1
Li Li6 2 0.0000 0.4186 0.0000 1
Li Li7 2 0.0000 0.9156 0.5000 1
Mn Mn8 4 0.2496 0.7498 0.7496 1
Mn Mn9 4 0.2496 0.0837 0.7499 1
Co Co10 4 0.2495 0.4171 0.7502 1
Co Co11 2 0.0000 0.0885 0.0000 1
Co Co12 2 0.0000 0.2429 0.5000 1
Co Co13 2 0.0000 0.5843 0.5000 1
Co Co14 2 0.0000 0.7447 0.0000 1
O O15 4 0.0520 0.7336 0.7041 1
O O16 4 0.0535 0.2354 0.2073 1
O O17 4 0.0537 0.0986 0.7068 1
O O18 4 0.0543 0.9184 0.1603 1
O O19 4 0.0544 0.4142 0.6594 1
O O20 4 0.0575 0.6004 0.1874 1
O O21 4 0.1895 0.9170 0.5860 1
O O22 4 0.1900 0.4166 0.0866 1
O O23 4 0.1911 0.5806 0.5902 1
O O24 4 0.1912 0.2530 0.5905 1
O O25 4 0.1916 0.0808 0.0908 1
O O26 4 0.1920 0.7535 0.0904 1
] | 0.413 | 0.108 | 0.1805 | 0.0985 |
MP | Na2H20CO13 | data_[Na8H80C4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.7848]
_cell_length_b [8.9070]
_cell_length_c [12.6056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na2H20CO13]
_chemical_formula_sum '[Na8 H80 C4 O52]'
_cell_volume [1291.6871]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1340 0.0319 0.1279 1
Na Na1 4 0.3682 0.4652 0.8741 1
H H2 4 0.0212 0.1706 0.7364 1
H H3 4 0.0654 0.2334 0.4786 1
H H4 4 0.0656 0.2701 0.6595 1
H H5 4 0.1038 0.1270 0.4019 1
H H6 4 0.1154 0.4794 0.3491 1
H H7 4 0.1225 0.4892 0.2272 1
H H8 4 0.1614 0.3548 0.0634 1
H H9 4 0.1821 0.2497 0.3124 1
H H10 4 0.2129 0.2169 0.8409 1
H H11 4 0.2288 0.3915 0.6285 1
H H12 4 0.2364 0.2517 0.0222 1
H H13 4 0.2671 0.1135 0.3791 1
H H14 4 0.3163 0.2541 0.6803 1
H H15 4 0.3229 0.1346 0.9397 1
H H16 4 0.3400 0.2966 0.2173 1
H H17 4 0.3609 0.0426 0.6172 1
H H18 4 0.3890 0.0231 0.7526 1
H H19 4 0.3969 0.3895 0.5977 1
H H20 4 0.4234 0.2733 0.5205 1
H H21 4 0.4410 0.2168 0.3282 1
C C22 4 0.4913 0.0060 0.4856 1
O O23 4 0.0039 0.4604 0.8918 1
O O24 4 0.0608 0.1295 0.4518 1
O O25 4 0.0735 0.5665 0.0720 1
O O26 4 0.0859 0.8178 0.2124 1
O O27 4 0.1637 0.4496 0.3085 1
O O28 4 0.1859 0.1387 0.3225 1
O O29 4 0.2103 0.2647 0.0862 1
O O30 4 0.2832 0.2328 0.9177 1
O O31 4 0.3115 0.3663 0.6763 1
O O32 4 0.3297 0.0606 0.6759 1
O O33 4 0.3969 0.0455 0.4941 1
O O34 4 0.4156 0.3149 0.2871 1
O O35 4 0.4382 0.3780 0.5470 1
] | 4.271 | 0.014 | 0.6339 | 0.0199 |
MP | Li9Sb3P8O29 | data_[Li18Sb6P16O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [10.2041]
_cell_length_b [10.2041]
_cell_length_c [14.1436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Li9Sb3P8O29]
_chemical_formula_sum '[Li18 Sb6 P16 O58]'
_cell_volume [1275.3784]
_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 12 0.1027 0.3292 0.9381 1
Li Li1 4 0.3333 0.6667 0.6201 1
Li Li2 2 0.0000 0.0000 0.0000 1
Sb Sb3 6 0.0000 0.4313 0.7500 1
P P4 12 0.0872 0.3076 0.1532 1
P P5 4 0.3333 0.6667 0.8871 1
O O6 12 0.0077 0.2253 0.4315 1
O O7 12 0.0656 0.3016 0.6532 1
O O8 12 0.1248 0.4732 0.1560 1
O O9 12 0.2037 0.5097 0.8492 1
O O10 6 0.0000 0.2227 0.2500 1
O O11 4 0.3333 0.6667 0.9936 1
] | 3.827 | 0.056 | 0.6069 | 0.0594 |
MP | Ba(BSe3)2 | data_[Ba4B8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [11.4764]
_cell_length_b [7.7803]
_cell_length_c [10.6406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba(BSe3)2]
_chemical_formula_sum '[Ba4 B8 Se24]'
_cell_volume [950.0944]
_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 0.0000 0.0000 1
B B1 8 0.1133 0.0000 0.5000 1
Se Se2 16 0.2075 0.1847 0.4080 1
Se Se3 8 0.0000 0.0992 0.6353 1
] | 1.71 | 0.0 | 0.4211 | 0.0 |
MP | LiScF2 | data_[Li8Sc8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.9834]
_cell_length_b [5.9834]
_cell_length_c [12.2960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiScF2]
_chemical_formula_sum '[Li8 Sc8 F16]'
_cell_volume [440.2096]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.2500 0.1250 1
Sc Sc1 8 0.0000 0.2500 0.6250 1
F F2 16 0.0000 0.2500 0.8103 1
] | 0.053 | 0.496 | 0.0394 | 0.2942 |
MP | NbFeO4 | data_[Nb4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [6.1904]
_cell_length_b [6.1904]
_cell_length_c [8.5594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [NbFeO4]
_chemical_formula_sum '[Nb4 Fe4 O16]'
_cell_volume [328.0039]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.2056 0.5000 0.2500 1
Fe Fe1 4 0.2651 0.2651 0.6250 1
O O2 8 0.0039 0.2772 0.2721 1
O O3 8 0.2779 0.4951 0.0193 1
] | 2.106 | 0.112 | 0.4666 | 0.1012 |
MP | Na4GeO4 | data_[Na8Ge2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7500]
_cell_length_b [5.7667]
_cell_length_c [8.7024]
_cell_angle_alpha [81.5719]
_cell_angle_beta [71.4041]
_cell_angle_gamma [68.1758]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4GeO4]
_chemical_formula_sum '[Na8 Ge2 O8]'
_cell_volume [253.7629]
_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 0.0199 0.7649 0.9344 1
Na Na1 2 0.1087 0.2279 0.6795 1
Na Na2 2 0.2593 0.7434 0.5121 1
Na Na3 2 0.4466 0.7419 0.1023 1
Ge Ge4 2 0.3433 0.2218 0.2562 1
O O5 2 0.1415 0.0314 0.3051 1
O O6 2 0.2044 0.4734 0.1258 1
O O7 2 0.3371 0.9682 0.8604 1
O O8 2 0.3525 0.3451 0.4284 1
] | 2.817 | 0.0 | 0.5334 | 0.0 |
MP | InPb2F7 | data_[In4Pb8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7416]
_cell_length_b [12.5792]
_cell_length_c [8.4920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6506]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InPb2F7]
_chemical_formula_sum '[In4 Pb8 F28]'
_cell_volume [613.2865]
_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 0.2751 0.1261 0.7794 1
Pb Pb1 4 0.2256 0.7136 0.4445 1
Pb Pb2 4 0.2351 0.0596 0.3227 1
F F3 4 0.0108 0.1065 0.5902 1
F F4 4 0.0136 0.2417 0.3013 1
F F5 4 0.1651 0.1295 0.0194 1
F F6 4 0.1970 0.5409 0.2815 1
F F7 4 0.3920 0.5746 0.6252 1
F F8 4 0.4748 0.2274 0.2841 1
F F9 4 0.4799 0.1046 0.5700 1
] | 4.354 | 0.0 | 0.6387 | 0.0 |
MP | Ca2SiO4 | data_[Ca4Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.6102]
_cell_length_b [3.6102]
_cell_length_c [11.7231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca2SiO4]
_chemical_formula_sum '[Ca4 Si2 O8]'
_cell_volume [152.7959]
_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 0.0000 0.0000 0.3538 1
Si Si1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1554 1
O O3 4 0.0000 0.5000 0.0000 1
] | 4.356 | 0.189 | 0.6388 | 0.1497 |
MP | Cs2B12HF12 | data_[Cs8B48H4F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.9927]
_cell_length_b [10.5379]
_cell_length_c [15.3943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Cs2B12HF12]
_chemical_formula_sum '[Cs8 B48 H4 F48]'
_cell_volume [1621.0448]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0425 0.5047 0.1149 1
Cs Cs1 4 0.0822 0.6872 0.7893 1
B B2 4 0.0023 0.9258 0.1282 1
B B3 4 0.0072 0.0962 0.1262 1
B B4 4 0.0268 0.8698 0.0196 1
B B5 4 0.0340 0.1462 0.0162 1
B B6 4 0.0442 0.0059 0.9511 1
B B7 4 0.0724 0.5107 0.4609 1
B B8 4 0.1524 0.0082 0.1598 1
B B9 4 0.1640 0.8683 0.0947 1
B B10 4 0.1717 0.1436 0.0909 1
B B11 4 0.1894 0.9187 0.9845 1
B B12 4 0.1945 0.0882 0.9818 1
B B13 4 0.2313 0.9970 0.5712 1
H H14 4 0.1311 0.3683 0.8081 1
F F15 4 0.0022 0.0022 0.8638 1
F F16 4 0.0098 0.7615 0.5175 1
F F17 4 0.0226 0.2553 0.5131 1
F F18 4 0.0645 0.6660 0.3125 1
F F19 4 0.0769 0.3627 0.3101 1
F F20 4 0.0929 0.0029 0.5856 1
F F21 4 0.1962 0.0117 0.2460 1
F F22 4 0.2110 0.5115 0.4734 1
F F23 4 0.2162 0.7542 0.1265 1
F F24 4 0.2285 0.2567 0.1228 1
F F25 4 0.2316 0.8478 0.4192 1
F F26 4 0.2421 0.1545 0.4229 1
] | 2.674 | 0.175 | 0.5212 | 0.1414 |
MP | K2Fe2(PO4)3 | data_[K8Fe8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.0376]
_cell_length_b [10.0376]
_cell_length_c [10.0376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2Fe2(PO4)3]
_chemical_formula_sum '[K8 Fe8 P12 O48]'
_cell_volume [1011.3222]
_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 0.0431 0.0431 0.0431 1
K K1 4 0.1828 0.3172 0.6828 1
Fe Fe2 4 0.1034 0.8966 0.3966 1
Fe Fe3 4 0.1641 0.6641 0.8359 1
P P4 12 0.0209 0.2109 0.3758 1
O O5 12 0.0075 0.5564 0.7681 1
O O6 12 0.0128 0.0639 0.3278 1
O O7 12 0.0468 0.8020 0.2278 1
O O8 12 0.0993 0.8328 0.7504 1
] | 0.224 | 0.157 | 0.1175 | 0.1305 |
MP | Na3SNO8 | data_[Na6S2N2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2297]
_cell_length_b [7.1073]
_cell_length_c [10.1137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7353]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3SNO8]
_chemical_formula_sum '[Na6 S2 N2 O16]'
_cell_volume [363.5543]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1367 0.5061 0.2576 1
Na Na1 2 0.3266 0.2500 0.5909 1
S S2 2 0.2580 0.7500 0.5875 1
N N3 2 0.4433 0.2500 0.8970 1
O O4 4 0.4067 0.5781 0.6433 1
O O5 2 0.0055 0.2500 0.3784 1
O O6 2 0.1070 0.2500 0.0997 1
O O7 2 0.2060 0.7500 0.4342 1
O O8 2 0.2147 0.2500 0.8152 1
O O9 2 0.3537 0.7500 0.1500 1
O O10 2 0.4747 0.2500 0.0249 1
] | 0.675 | 0.164 | 0.2486 | 0.1348 |
MP | NaV2O5 | data_[Na32V64O160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [7.2835]
_cell_length_b [23.0136]
_cell_length_c [20.1895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [NaV2O5]
_chemical_formula_sum '[Na32 V64 O160]'
_cell_volume [3384.1428]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.0613 1
Na Na1 8 0.2500 0.2500 0.3113 1
Na Na2 4 0.0000 0.0000 0.1271 1
Na Na3 4 0.0000 0.0000 0.3771 1
Na Na4 4 0.0000 0.0000 0.6267 1
Na Na5 4 0.0000 0.0000 0.8767 1
V V6 16 0.2496 0.0750 0.7448 1
V V7 16 0.2496 0.0750 0.9948 1
V V8 8 0.0000 0.1731 0.4403 1
V V9 8 0.0000 0.1732 0.1912 1
V V10 8 0.0000 0.1759 0.6961 1
V V11 8 0.0000 0.1761 0.9468 1
O O12 16 0.2459 0.1603 0.7232 1
O O13 16 0.2465 0.3396 0.4732 1
O O14 16 0.2491 0.0655 0.5757 1
O O15 16 0.2498 0.4345 0.8258 1
O O16 8 0.0000 0.0888 0.4645 1
O O17 8 0.0000 0.0888 0.2148 1
O O18 8 0.0000 0.0894 0.7157 1
O O19 8 0.0000 0.0895 0.9659 1
O O20 8 0.0000 0.1840 0.8659 1
O O21 8 0.0000 0.1841 0.6153 1
O O22 8 0.0000 0.1850 0.1103 1
O O23 8 0.0000 0.1851 0.3595 1
O O24 8 0.0000 0.2479 0.7278 1
O O25 8 0.0000 0.2485 0.9777 1
O O26 8 0.2483 0.0000 0.9626 1
O O27 8 0.2487 0.0000 0.7126 1
] | 0.415 | 0.033 | 0.1811 | 0.0392 |
MP | Rb3Ti3Te11 | data_[Rb12Ti12Te44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8174]
_cell_length_b [15.6710]
_cell_length_c [18.2641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3Ti3Te11]
_chemical_formula_sum '[Rb12 Ti12 Te44]'
_cell_volume [2548.9556]
_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 0.0736 0.6107 0.1237 1
Rb Rb1 4 0.2891 0.1221 0.0571 1
Rb Rb2 4 0.4271 0.5258 0.8516 1
Ti Ti3 4 0.0466 0.6886 0.8240 1
Ti Ti4 4 0.3422 0.7151 0.0221 1
Ti Ti5 4 0.3495 0.2011 0.8192 1
Te Te6 4 0.0637 0.7043 0.4564 1
Te Te7 4 0.0872 0.6533 0.6887 1
Te Te8 4 0.1418 0.1639 0.2637 1
Te Te9 4 0.1455 0.0712 0.8089 1
Te Te10 4 0.1677 0.1650 0.6321 1
Te Te11 4 0.2167 0.5643 0.9544 1
Te Te12 4 0.3113 0.7185 0.3694 1
Te Te13 4 0.3635 0.1963 0.4490 1
Te Te14 4 0.4041 0.0373 0.7781 1
Te Te15 4 0.4150 0.6103 0.5263 1
Te Te16 4 0.4464 0.7097 0.1939 1
] | 0.081 | 0.0 | 0.0548 | 0.0 |
MP | Ca(HO)2 | data_[Ca1H2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.8691]
_cell_length_b [3.8691]
_cell_length_c [4.6230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ca(HO)2]
_chemical_formula_sum '[Ca1 H2 O2]'
_cell_volume [59.9350]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.9750 1
H H1 1 0.3333 0.6667 0.0078 1
H H2 1 0.6667 0.3333 0.4191 1
O O3 1 0.3333 0.6667 0.7950 1
O O4 1 0.6667 0.3333 0.2079 1
] | 3.795 | 0.188 | 0.6049 | 0.1491 |
MP | Ti(PO3)4 | data_[Ti4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.9959]
_cell_length_b [8.3318]
_cell_length_c [9.3034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ti(PO3)4]
_chemical_formula_sum '[Ti4 P16 O48]'
_cell_volume [1007.3628]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.3481 0.7500 1
P P1 8 0.1473 0.1812 0.5061 1
P P2 8 0.1483 0.4629 0.0177 1
O O3 8 0.0694 0.4759 0.1367 1
O O4 8 0.0733 0.2008 0.6346 1
O O5 8 0.1156 0.3655 0.8879 1
O O6 8 0.1176 0.0882 0.3797 1
O O7 8 0.1828 0.3637 0.4649 1
O O8 8 0.2482 0.3833 0.0847 1
] | 2.797 | 0.006 | 0.5317 | 0.0101 |
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