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 | Bi3BrO4 | data_[Bi3Br1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9906]
_cell_length_b [3.9906]
_cell_length_c [9.4527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Bi3BrO4]
_chemical_formula_sum '[Bi3 Br1 O4]'
_cell_volume [150.5313]
_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
[
Bi Bi0 2 0.0000 0.0000 0.2735 1
Bi Bi1 1 0.5000 0.5000 0.0000 1
Br Br2 1 0.5000 0.5000 0.5000 1
O O3 4 0.0000 0.5000 0.1579 1
] | 0.926 | 0.0 | 0.3011 | 0.0 |
MP | Te2PdCl10 | data_[Te8Pd4Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3680]
_cell_length_b [7.7815]
_cell_length_c [21.4739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.8090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te2PdCl10]
_chemical_formula_sum '[Te8 Pd4 Cl40]'
_cell_volume [1789.5421]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.1540 0.5983 0.7133 1
Te Te1 4 0.2882 0.5686 0.5461 1
Pd Pd2 4 0.0346 0.2334 0.0193 1
Cl Cl3 4 0.0094 0.2030 0.1149 1
Cl Cl4 4 0.0401 0.5676 0.7548 1
Cl Cl5 4 0.0609 0.2318 0.4244 1
Cl Cl6 4 0.1771 0.7050 0.0858 1
Cl Cl7 4 0.2416 0.6348 0.2829 1
Cl Cl8 4 0.2462 0.1772 0.1235 1
Cl Cl9 4 0.3258 0.0638 0.3294 1
Cl Cl10 4 0.3286 0.6954 0.9969 1
Cl Cl11 4 0.3858 0.1337 0.0227 1
Cl Cl12 4 0.4700 0.6173 0.6851 1
] | 1.572 | 0.01 | 0.4034 | 0.0152 |
MP | Li12CrFe3P4(CO7)4 | data_[Li12Cr1Fe3P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.5551]
_cell_length_b [6.5024]
_cell_length_c [9.9813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li12CrFe3P4(CO7)4]
_chemical_formula_sum '[Li12 Cr1 Fe3 P4 C4 O28]'
_cell_volume [553.3513]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2741 0.2741 0.8772 1
Li Li1 2 0.2743 0.2741 0.3754 1
Li Li2 2 0.7254 0.2255 0.1233 1
Li Li3 2 0.7257 0.2249 0.6236 1
Li Li4 1 0.0927 0.5000 0.6203 1
Li Li5 1 0.0936 0.5000 0.1197 1
Li Li6 1 0.9050 0.0000 0.3795 1
Li Li7 1 0.9062 0.0000 0.8804 1
Cr Cr8 1 0.3348 0.0000 0.6076 1
Fe Fe9 1 0.3351 0.0000 0.1063 1
Fe Fe10 1 0.6650 0.5000 0.3929 1
Fe Fe11 1 0.6654 0.5000 0.8934 1
P P12 1 0.4119 0.5000 0.1410 1
P P13 1 0.4126 0.5000 0.6412 1
P P14 1 0.5875 0.0000 0.3589 1
P P15 1 0.5897 0.0000 0.8597 1
C C16 1 0.0322 0.0000 0.6469 1
C C17 1 0.0355 0.0000 0.1483 1
C C18 1 0.9656 0.5000 0.3519 1
C C19 1 0.9656 0.5000 0.8516 1
O O20 2 0.3105 0.3133 0.0875 1
O O21 2 0.3113 0.3138 0.5878 1
O O22 2 0.6890 0.1866 0.4126 1
O O23 2 0.6902 0.1871 0.9148 1
O O24 1 0.0641 0.0000 0.5229 1
O O25 1 0.0710 0.0000 0.0247 1
O O26 1 0.1105 0.5000 0.3219 1
O O27 1 0.1105 0.5000 0.8219 1
O O28 1 0.1466 0.0000 0.7420 1
O O29 1 0.1480 0.0000 0.2445 1
O O30 1 0.4220 0.0000 0.4085 1
O O31 1 0.4226 0.0000 0.9078 1
O O32 1 0.4275 0.5000 0.2979 1
O O33 1 0.4283 0.5000 0.7983 1
O O34 1 0.5729 0.0000 0.2018 1
O O35 1 0.5779 0.5000 0.0909 1
O O36 1 0.5785 0.5000 0.5906 1
O O37 1 0.5789 0.0000 0.7036 1
O O38 1 0.8526 0.5000 0.2552 1
O O39 1 0.8526 0.5000 0.7550 1
O O40 1 0.8877 0.0000 0.6799 1
O O41 1 0.8898 0.0000 0.1784 1
O O42 1 0.9291 0.5000 0.4753 1
O O43 1 0.9292 0.5000 0.9752 1
] | 0.225 | 0.055 | 0.1179 | 0.0585 |
MP | Cs2B12H4F9 | data_[Cs8B48H16F36]
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 [9.5972]
_cell_length_b [10.7043]
_cell_length_c [15.0878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Cs2B12H4F9]
_chemical_formula_sum '[Cs8 B48 H16 F36]'
_cell_volume [1550.0012]
_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 0.0615 0.5046 0.1190 1
Cs Cs1 4 0.0973 0.6763 0.8019 1
B B2 4 0.0089 0.9256 0.1332 1
B B3 4 0.0137 0.0926 0.1330 1
B B4 4 0.0253 0.8726 0.0221 1
B B5 4 0.0332 0.1434 0.0207 1
B B6 4 0.0391 0.0074 0.9525 1
B B7 4 0.0738 0.5105 0.4543 1
B B8 4 0.1657 0.0051 0.1621 1
B B9 4 0.1724 0.8690 0.0944 1
B B10 4 0.1804 0.1399 0.0930 1
B B11 4 0.1904 0.9197 0.9819 1
B B12 4 0.1965 0.0882 0.9805 1
B B13 4 0.2218 0.9982 0.5692 1
H H14 4 0.0134 0.7403 0.5057 1
H H15 4 0.0306 0.2788 0.5029 1
H H16 4 0.1061 0.3304 0.8069 1
H H17 4 0.2112 0.0046 0.2359 1
F F18 4 0.0101 0.5055 0.6358 1
F F19 4 0.0595 0.6579 0.3020 1
F F20 4 0.0746 0.3648 0.3032 1
F F21 4 0.0751 0.0047 0.5767 1
F F22 4 0.2203 0.5097 0.4606 1
F F23 4 0.2235 0.8519 0.4162 1
F F24 4 0.2337 0.7572 0.1239 1
F F25 4 0.2341 0.1484 0.4178 1
F F26 4 0.2443 0.2499 0.1247 1
] | 3.34 | 0.155 | 0.5739 | 0.1293 |
MP | PrBr3 | data_[Pr2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.0702]
_cell_length_b [8.0702]
_cell_length_c [4.4534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [PrBr3]
_chemical_formula_sum '[Pr2 Br6]'
_cell_volume [251.1814]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.3333 0.6667 0.2500 1
Br Br1 6 0.0871 0.3877 0.7500 1
] | 3.43 | 0.0 | 0.5803 | 0.0 |
MP | P4SeO6 | data_[P16Se4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9871]
_cell_length_b [6.7563]
_cell_length_c [12.3781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P4SeO6]
_chemical_formula_sum '[P16 Se4 O24]'
_cell_volume [864.2911]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1775 0.6356 0.5714 1
P P1 4 0.2072 0.0101 0.4627 1
P P2 4 0.3346 0.5365 0.2105 1
P P3 4 0.4302 0.7436 0.5477 1
Se Se4 4 0.1127 0.2065 0.3348 1
O O5 4 0.1233 0.6815 0.9729 1
O O6 4 0.2344 0.7260 0.1895 1
O O7 4 0.2566 0.0986 0.5924 1
O O8 4 0.3163 0.5854 0.5497 1
O O9 4 0.3385 0.5876 0.9534 1
O O10 4 0.4512 0.6331 0.1691 1
] | 3.135 | 0.085 | 0.5587 | 0.082 |
MP | RbLi2Mn2(BO3)3 | data_[Rb2Li4Mn4B6O18]
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
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.6093]
_cell_length_b [5.2161]
_cell_length_c [12.5736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [RbLi2Mn2(BO3)3]
_chemical_formula_sum '[Rb2 Li4 Mn4 B6 O18]'
_cell_volume [433.4752]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.2100 0.2500 1
Li Li1 4 0.4970 0.1545 0.1346 1
Mn Mn2 4 0.2324 0.3268 0.9388 1
B B3 4 0.1940 0.1893 0.5341 1
B B4 2 0.5000 0.3530 0.7500 1
O O5 4 0.0543 0.3147 0.5960 1
O O6 4 0.2413 0.0663 0.0498 1
O O7 4 0.2920 0.3145 0.4512 1
O O8 4 0.4156 0.2025 0.8318 1
O O9 2 0.5000 0.3894 0.2500 1
] | 0.517 | 0.089 | 0.2096 | 0.0849 |
MP | HgTeO3 | data_[Hg4Te4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3141]
_cell_length_b [7.6225]
_cell_length_c [7.6838]
_cell_angle_alpha [94.1860]
_cell_angle_beta [113.6955]
_cell_angle_gamma [92.1824]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgTeO3]
_chemical_formula_sum '[Hg4 Te4 O12]'
_cell_volume [336.8104]
_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
[
Hg Hg0 2 0.0548 0.7194 0.8486 1
Hg Hg1 2 0.4372 0.0591 0.2336 1
Te Te2 2 0.0050 0.8521 0.3216 1
Te Te3 2 0.4685 0.5157 0.2388 1
O O4 2 0.1967 0.0089 0.8635 1
O O5 2 0.2028 0.0454 0.4850 1
O O6 2 0.2272 0.8212 0.1972 1
O O7 2 0.2543 0.4565 0.9819 1
O O8 2 0.2637 0.4390 0.3500 1
O O9 2 0.3651 0.6989 0.7241 1
] | 2.236 | 0.014 | 0.4801 | 0.0199 |
MP | Mn6OF11 | data_[Mn12O2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9678]
_cell_length_b [5.8886]
_cell_length_c [16.1794]
_cell_angle_alpha [89.6681]
_cell_angle_beta [89.8160]
_cell_angle_gamma [89.8596]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn6OF11]
_chemical_formula_sum '[Mn12 O2 F22]'
_cell_volume [473.2905]
_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 1 0.4935 0.3326 0.0782 1
Mn Mn1 1 0.4965 0.6695 0.5867 1
Mn Mn2 1 0.4967 0.3276 0.4197 1
Mn Mn3 1 0.5007 0.6689 0.2501 1
Mn Mn4 1 0.5150 0.6844 0.9070 1
Mn Mn5 1 0.5226 0.3169 0.7469 1
Mn Mn6 1 0.9761 0.8546 0.7532 1
Mn Mn7 1 0.9825 0.1638 0.5909 1
Mn Mn8 1 0.9956 0.1506 0.9119 1
Mn Mn9 1 0.9987 0.8313 0.4181 1
Mn Mn10 1 0.9995 0.1725 0.2492 1
Mn Mn11 1 0.9998 0.8271 0.0816 1
O O12 1 0.7840 0.0925 0.6987 1
O O13 1 0.7972 0.9026 0.8585 1
F F14 1 0.2127 0.8759 0.6488 1
F F15 1 0.2197 0.1080 0.4807 1
F F16 1 0.2310 0.8973 0.3080 1
F F17 1 0.2322 0.1036 0.1389 1
F F18 1 0.2443 0.8932 0.9733 1
F F19 1 0.2484 0.1226 0.8116 1
F F20 1 0.2545 0.3856 0.9658 1
F F21 1 0.2577 0.6288 0.8000 1
F F22 1 0.2669 0.6014 0.1401 1
F F23 1 0.2694 0.3947 0.3088 1
F F24 1 0.2737 0.6092 0.4755 1
F F25 1 0.2778 0.3824 0.6398 1
F F26 1 0.7192 0.6102 0.0231 1
F F27 1 0.7274 0.3952 0.1899 1
F F28 1 0.7285 0.3968 0.8608 1
F F29 1 0.7313 0.6031 0.3600 1
F F30 1 0.7318 0.3947 0.5281 1
F F31 1 0.7344 0.5979 0.6943 1
F F32 1 0.7628 0.8947 0.5271 1
F F33 1 0.7677 0.1047 0.3599 1
F F34 1 0.7715 0.8956 0.1919 1
F F35 1 0.7790 0.1095 0.0228 1
] | 0.031 | 0.034 | 0.0259 | 0.0402 |
MP | SrTlVO4 | data_[Sr4Tl4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.9552]
_cell_length_b [7.6679]
_cell_length_c [10.1894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SrTlVO4]
_chemical_formula_sum '[Sr4 Tl4 V4 O16]'
_cell_volume [465.2822]
_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 0.0219 0.7508 0.7950 1
Tl Tl1 4 0.0196 0.5855 0.4227 1
V V2 4 0.0149 0.0318 0.4182 1
O O3 4 0.0014 0.9498 0.5788 1
O O4 4 0.0672 0.2532 0.4346 1
O O5 4 0.2400 0.4910 0.1635 1
O O6 4 0.2469 0.9504 0.3328 1
] | 3.238 | 0.0 | 0.5664 | 0.0 |
MP | Li4Mn3Cr3O12 | data_[Li4Mn3Cr3O12]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.0795]
_cell_length_b [8.9403]
_cell_length_c [5.1665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li4Mn3Cr3O12]
_chemical_formula_sum '[Li4 Mn3 Cr3 O12]'
_cell_volume [222.4322]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.3303 0.0000 1
Li Li1 2 0.5000 0.1680 0.0000 1
Mn Mn2 2 0.0000 0.1639 0.5000 1
Mn Mn3 1 0.0000 0.5000 0.5000 1
Cr Cr4 2 0.5000 0.3338 0.5000 1
Cr Cr5 1 0.5000 0.0000 0.5000 1
O O6 4 0.2312 0.3168 0.7201 1
O O7 4 0.2599 0.1692 0.2895 1
O O8 2 0.2353 0.0000 0.7122 1
O O9 2 0.2502 0.5000 0.2905 1
] | 0.689 | 0.195 | 0.2518 | 0.1532 |
MP | NaSbS2 | data_[Na4Sb4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.2422]
_cell_length_b [8.3963]
_cell_length_c [6.9086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8367]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaSbS2]
_chemical_formula_sum '[Na4 Sb4 S8]'
_cell_volume [397.1243]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3662 0.7500 1
Sb Sb1 4 0.0000 0.0996 0.2500 1
S S2 8 0.2225 0.0920 0.7362 1
] | 0.886 | 0.0 | 0.2934 | 0.0 |
MP | NaNdP2H2CO7 | data_[Na4Nd4P8H8C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
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 [P2_1/c]
_cell_length_a [6.8318]
_cell_length_b [15.2998]
_cell_length_c [6.7510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaNdP2H2CO7]
_chemical_formula_sum '[Na4 Nd4 P8 H8 C4 O28]'
_cell_volume [705.4089]
_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 0.1991 0.5292 0.6388 1
Nd Nd1 4 0.3253 0.1019 0.6007 1
P P2 4 0.1784 0.5955 0.1332 1
P P3 4 0.4704 0.1583 0.1054 1
H H4 4 0.1864 0.7042 0.3883 1
H H5 4 0.3131 0.7392 0.1763 1
C C6 4 0.2911 0.6834 0.2761 1
O O7 4 0.0048 0.1331 0.4722 1
O O8 4 0.0811 0.1612 0.8445 1
O O9 4 0.1340 0.5186 0.2763 1
O O10 4 0.3240 0.5603 0.9787 1
O O11 4 0.3560 0.0991 0.2438 1
O O12 4 0.3716 0.2477 0.0707 1
O O13 4 0.4894 0.6120 0.5923 1
] | 0.25 | 0.418 | 0.1272 | 0.2625 |
MP | Cr3CuO8 | data_[Cr6Cu2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3827]
_cell_length_b [5.5620]
_cell_length_c [6.6072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cr3CuO8]
_chemical_formula_sum '[Cr6 Cu2 O16]'
_cell_volume [307.2060]
_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
[
Cr Cr0 4 0.1532 0.5000 0.7318 1
Cr Cr1 2 0.0000 0.0000 0.5000 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0373 0.2453 0.7250 1
O O4 4 0.2279 0.0000 0.0587 1
O O5 4 0.2328 0.0000 0.4632 1
] | 0.489 | 0.053 | 0.2021 | 0.0569 |
MP | VO | data_[V4O4]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.2680]
_cell_length_b [3.1646]
_cell_length_c [5.4728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [VO]
_chemical_formula_sum '[V4 O4]'
_cell_volume [85.6870]
_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
[
V V0 4 0.2439 0.0000 0.2504 1
O O1 2 0.0000 0.0000 0.5000 1
O O2 2 0.0000 0.5000 0.0000 1
] | 1.978 | 0.027 | 0.4527 | 0.0335 |
MP | Sr18Ni13O42 | data_[Sr54Ni39O126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [9.4765]
_cell_length_b [9.4765]
_cell_length_c [36.1741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sr18Ni13O42]
_chemical_formula_sum '[Sr54 Ni39 O126]'
_cell_volume [2813.3718]
_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
[
Sr Sr0 9 0.0049 0.3376 0.9158 1
Sr Sr1 9 0.0074 0.6682 0.7508 1
Sr Sr2 9 0.0127 0.6482 0.8604 1
Sr Sr3 9 0.0169 0.3384 0.4728 1
Sr Sr4 9 0.0249 0.6882 0.9723 1
Sr Sr5 9 0.0254 0.3338 0.6959 1
Ni Ni6 3 0.0000 0.0000 0.0681 1
Ni Ni7 3 0.0000 0.0000 0.2161 1
Ni Ni8 3 0.0000 0.0000 0.2851 1
Ni Ni9 3 0.0000 0.0000 0.3577 1
Ni Ni10 3 0.0000 0.0000 0.4313 1
Ni Ni11 3 0.0000 0.0000 0.5000 1
Ni Ni12 3 0.0000 0.0000 0.5687 1
Ni Ni13 3 0.0000 0.0000 0.6420 1
Ni Ni14 3 0.0000 0.0000 0.7154 1
Ni Ni15 3 0.0000 0.0000 0.7846 1
Ni Ni16 3 0.0000 0.0000 0.8581 1
Ni Ni17 3 0.0000 0.0000 0.9310 1
Ni Ni18 3 0.0000 0.0000 0.9993 1
O O19 9 0.0006 0.1514 0.3999 1
O O20 9 0.0076 0.8457 0.8157 1
O O21 9 0.0085 0.1622 0.3163 1
O O22 9 0.0093 0.1562 0.5329 1
O O23 9 0.0100 0.8501 0.0313 1
O O24 9 0.1506 0.0008 0.7501 1
O O25 9 0.1519 0.1518 0.2513 1
O O26 9 0.1529 0.1513 0.6000 1
O O27 9 0.1531 0.1527 0.9001 1
O O28 9 0.1572 0.1493 0.4670 1
O O29 9 0.1575 0.0086 0.9667 1
O O30 9 0.1615 0.1530 0.6841 1
O O31 9 0.1656 0.4903 0.8568 1
O O32 9 0.1666 0.0034 0.0939 1
] | 0.008 | 0.021 | 0.0088 | 0.0275 |
MP | TlIO3 | data_[Tl3I3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.4089]
_cell_length_b [6.4089]
_cell_length_c [8.1299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TlIO3]
_chemical_formula_sum '[Tl3 I3 O9]'
_cell_volume [289.1859]
_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
[
Tl Tl0 3 0.0000 0.0000 0.0025 1
I I1 3 0.0000 0.0000 0.5052 1
O O2 9 0.1864 0.3727 0.2767 1
] | 2.763 | 0.0 | 0.5288 | 0.0 |
MP | NaFeCl4 | data_[Na4Fe4Cl16]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.3354]
_cell_length_b [10.0562]
_cell_length_c [10.5588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaFeCl4]
_chemical_formula_sum '[Na4 Fe4 Cl16]'
_cell_volume [672.6973]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0613 0.5354 0.6331 1
Fe Fe1 4 0.0417 0.2397 0.2886 1
Cl Cl2 4 0.1473 0.0645 0.3972 1
Cl Cl3 4 0.1735 0.4217 0.3777 1
Cl Cl4 4 0.1758 0.2356 0.0949 1
Cl Cl5 4 0.1917 0.2591 0.7162 1
] | 0.225 | 0.0 | 0.1179 | 0.0 |
MP | NaLi5Mn2P2(CO7)2 | data_[Na2Li10Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
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 [P-1]
_cell_length_a [6.6972]
_cell_length_b [8.6314]
_cell_length_c [10.0097]
_cell_angle_alpha [87.5206]
_cell_angle_beta [89.9203]
_cell_angle_gamma [89.1598]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaLi5Mn2P2(CO7)2]
_chemical_formula_sum '[Na2 Li10 Mn4 P4 C4 O28]'
_cell_volume [578.0224]
_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 0.4981 0.7526 0.3746 1
Li Li1 2 0.0291 0.2715 0.6142 1
Li Li2 2 0.0297 0.2698 0.1169 1
Li Li3 2 0.2307 0.0866 0.3710 1
Li Li4 2 0.2350 0.0884 0.8739 1
Li Li5 2 0.4730 0.2656 0.1182 1
Mn Mn6 2 0.2458 0.6451 0.6143 1
Mn Mn7 2 0.2468 0.6502 0.1094 1
P P8 2 0.2462 0.4075 0.3542 1
P P9 2 0.2471 0.4080 0.8582 1
C C10 2 0.2397 0.9568 0.6399 1
C C11 2 0.2483 0.9627 0.1351 1
O O12 2 0.0695 0.3125 0.9169 1
O O13 2 0.0727 0.3022 0.4062 1
O O14 2 0.2216 0.1004 0.6735 1
O O15 2 0.2290 0.5745 0.4059 1
O O16 2 0.2313 0.4180 0.7025 1
O O17 2 0.2415 0.4206 0.1975 1
O O18 2 0.2444 0.8569 0.2322 1
O O19 2 0.2469 0.9221 0.0127 1
O O20 2 0.2470 0.8485 0.7344 1
O O21 2 0.2503 0.9214 0.5153 1
O O22 2 0.2520 0.5774 0.9052 1
O O23 2 0.2525 0.1081 0.1660 1
O O24 2 0.4354 0.3115 0.9030 1
O O25 2 0.4391 0.3208 0.4003 1
] | 3.841 | 0.048 | 0.6078 | 0.0526 |
MP | LiLa2HO3 | data_[Li2La4H2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.5817]
_cell_length_b [3.7984]
_cell_length_c [12.9306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiLa2HO3]
_chemical_formula_sum '[Li2 La4 H2 O6]'
_cell_volume [175.9165]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
La La1 4 0.0000 0.0000 0.3634 1
H H2 2 0.0000 0.5000 0.5000 1
O O3 4 0.0000 0.0000 0.1772 1
O O4 2 0.0000 0.5000 0.0000 1
] | 1.958 | 0.02 | 0.4505 | 0.0264 |
MP | Li7CuAs4ClO14 | data_[Li28Cu4As16Cl4O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.2520]
_cell_length_b [8.4937]
_cell_length_c [15.1580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li7CuAs4ClO14]
_chemical_formula_sum '[Li28 Cu4 As16 Cl4 O56]'
_cell_volume [1313.7894]
_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 0.0357 0.0751 0.5046 1
Li Li1 4 0.0915 0.2911 0.1774 1
Li Li2 4 0.2038 0.2099 0.6806 1
Li Li3 4 0.2210 0.0894 0.3416 1
Li Li4 4 0.2638 0.2403 0.9957 1
Li Li5 4 0.3507 0.2309 0.5265 1
Li Li6 4 0.4248 0.0593 0.1914 1
Cu Cu7 4 0.2165 0.4957 0.3401 1
As As8 4 0.0167 0.1861 0.8449 1
As As9 4 0.0737 0.4457 0.5171 1
As As10 4 0.3859 0.4842 0.1702 1
As As11 4 0.4292 0.1916 0.8428 1
Cl Cl12 4 0.2010 0.0744 0.1154 1
O O13 4 0.0072 0.4509 0.0966 1
O O14 4 0.0123 0.0347 0.7589 1
O O15 4 0.0651 0.3355 0.7788 1
O O16 4 0.0897 0.2980 0.3187 1
O O17 4 0.1287 0.0906 0.9168 1
O O18 4 0.1482 0.2686 0.5405 1
O O19 4 0.1694 0.4383 0.9575 1
O O20 4 0.2441 0.4436 0.2178 1
O O21 4 0.3274 0.0826 0.7718 1
O O22 4 0.3729 0.2733 0.3897 1
O O23 4 0.3747 0.3663 0.8807 1
O O24 4 0.3960 0.3211 0.6446 1
O O25 4 0.4069 0.3569 0.0871 1
O O26 4 0.4255 0.0825 0.9450 1
] | 0.387 | 0.08 | 0.1727 | 0.0783 |
MP | NdSeF | data_[Nd2Se2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0496]
_cell_length_b [4.0496]
_cell_length_c [7.2426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NdSeF]
_chemical_formula_sum '[Nd2 Se2 F2]'
_cell_volume [118.7706]
_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 0.0000 0.5000 0.7822 1
Se Se1 2 0.0000 0.5000 0.3560 1
F F2 2 0.0000 0.0000 0.0000 1
] | 0.916 | 0.0 | 0.2992 | 0.0 |
MP | La3SmV2Cr2O12 | data_[La3Sm1V2Cr2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.9091]
_cell_length_b [7.8855]
_cell_length_c [7.8833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [La3SmV2Cr2O12]
_chemical_formula_sum '[La3 Sm1 V2 Cr2 O12]'
_cell_volume [243.0033]
_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
[
La La0 1 0.5000 0.0000 0.2510 1
La La1 1 0.5000 0.5000 0.2539 1
La La2 1 0.5000 0.5000 0.7495 1
Sm Sm3 1 0.5000 0.0000 0.7454 1
V V4 2 0.0000 0.2491 0.9989 1
Cr Cr5 2 0.0000 0.2493 0.5006 1
O O6 2 0.0000 0.2446 0.7471 1
O O7 2 0.0000 0.2510 0.2526 1
O O8 2 0.5000 0.2475 0.5025 1
O O9 2 0.5000 0.2483 0.9983 1
O O10 1 0.0000 0.0000 0.5035 1
O O11 1 0.0000 0.0000 0.9927 1
O O12 1 0.0000 0.5000 0.0030 1
O O13 1 0.0000 0.5000 0.5011 1
] | 0.75 | 0.132 | 0.2653 | 0.1146 |
MP | Li3Cr(BO3)2 | data_[Li6Cr2B4O12]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2568]
_cell_length_b [5.8194]
_cell_length_c [7.4705]
_cell_angle_alpha [79.4724]
_cell_angle_beta [88.5079]
_cell_angle_gamma [87.6454]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Cr(BO3)2]
_chemical_formula_sum '[Li6 Cr2 B4 O12]'
_cell_volume [224.4552]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2032 0.8385 0.8662 1
Li Li1 2 0.3169 0.0167 0.2338 1
Li Li2 2 0.3870 0.7580 0.5472 1
Cr Cr3 2 0.1030 0.5366 0.2024 1
B B4 2 0.1651 0.1896 0.5664 1
B B5 2 0.3450 0.3675 0.8962 1
O O6 2 0.0806 0.7760 0.3619 1
O O7 2 0.1425 0.2813 0.0200 1
O O8 2 0.2382 0.2881 0.3890 1
O O9 2 0.2594 0.5384 0.7546 1
O O10 2 0.3421 0.0450 0.6661 1
O O11 2 0.4077 0.7087 0.0788 1
] | 2.104 | 0.066 | 0.4664 | 0.0675 |
MP | KAsSe2 | data_[K8As8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.9382]
_cell_length_b [11.2330]
_cell_length_c [12.8873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [KAsSe2]
_chemical_formula_sum '[K8 As8 Se16]'
_cell_volume [1097.5554]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0654 0.2756 0.2445 1
K K1 4 0.1296 0.0035 0.0050 1
As As2 4 0.0515 0.3564 0.8234 1
As As3 4 0.1190 0.4229 0.5556 1
Se Se4 4 0.2304 0.3824 0.0161 1
Se Se5 4 0.2751 0.4561 0.7520 1
Se Se6 4 0.2978 0.2847 0.5023 1
Se Se7 4 0.3179 0.0068 0.2913 1
] | 1.596 | 0.0 | 0.4065 | 0.0 |
MP | RbAuCl4 | data_[Rb4Au4Cl16]
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 [12.8592]
_cell_length_b [6.0863]
_cell_length_c [10.3341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbAuCl4]
_chemical_formula_sum '[Rb4 Au4 Cl16]'
_cell_volume [789.9775]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2259 0.2500 1
Au Au1 4 0.2500 0.2500 0.0000 1
Cl Cl2 8 0.0663 0.2689 0.9314 1
Cl Cl3 8 0.2321 0.0368 0.6421 1
] | 1.936 | 0.0 | 0.448 | 0.0 |
MP | Na5Fe2P2(CO7)2 | data_[Na10Fe4P4C4O28]
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 [Pc]
_cell_length_a [10.3782]
_cell_length_b [6.6131]
_cell_length_c [10.5017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Na5Fe2P2(CO7)2]
_chemical_formula_sum '[Na10 Fe4 P4 C4 O28]'
_cell_volume [623.8138]
_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 0.0740 0.0087 0.4162 1
Na Na1 2 0.2606 0.2512 0.7565 1
Na Na2 2 0.2607 0.2511 0.2563 1
Na Na3 2 0.7335 0.2664 0.7412 1
Na Na4 2 0.9128 0.4987 0.5722 1
Fe Fe5 2 0.3536 0.4994 0.0657 1
Fe Fe6 2 0.6530 0.0039 0.4330 1
P P7 2 0.4202 0.0001 0.5656 1
P P8 2 0.5818 0.4984 0.9403 1
C C9 2 0.0630 0.4956 0.8952 1
C C10 2 0.9377 0.0013 0.1033 1
O O11 2 0.0810 0.0003 0.6855 1
O O12 2 0.1272 0.4979 0.5398 1
O O13 2 0.1494 0.4982 0.3371 1
O O14 2 0.3191 0.1840 0.5448 1
O O15 2 0.3225 0.1854 0.0481 1
O O16 2 0.4324 0.4992 0.2939 1
O O17 2 0.4608 0.0007 0.9391 1
O O18 2 0.5527 0.4981 0.0703 1
O O19 2 0.5669 0.0066 0.7161 1
O O20 2 0.6770 0.3103 0.9463 1
O O21 2 0.6781 0.3087 0.4575 1
O O22 2 0.8497 0.0121 0.6574 1
O O23 2 0.8734 0.0162 0.9605 1
O O24 2 0.9223 0.4847 0.8148 1
] | 0.967 | 0.024 | 0.3088 | 0.0305 |
MP | LiTi(PO3)4 | data_[Li4Ti4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
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 [7.3031]
_cell_length_b [13.0965]
_cell_length_c [11.5763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3335]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiTi(PO3)4]
_chemical_formula_sum '[Li4 Ti4 P16 O48]'
_cell_volume [903.2609]
_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 0.1215 0.2185 0.0406 1
Ti Ti1 4 0.4820 0.2010 0.9357 1
P P2 4 0.0710 0.1063 0.7704 1
P P3 4 0.1705 0.6112 0.2459 1
P P4 4 0.4139 0.6342 0.8052 1
P P5 4 0.4575 0.0837 0.2915 1
O O6 4 0.0303 0.5052 0.2045 1
O O7 4 0.0418 0.6827 0.1253 1
O O8 4 0.1596 0.1810 0.7135 1
O O9 4 0.1741 0.6331 0.7797 1
O O10 4 0.2185 0.0975 0.1750 1
O O11 4 0.2406 0.6422 0.3926 1
O O12 4 0.2409 0.1087 0.9312 1
O O13 4 0.3818 0.6408 0.6651 1
O O14 4 0.3975 0.5698 0.2707 1
O O15 4 0.4305 0.6623 0.0896 1
O O16 4 0.4472 0.2157 0.5859 1
O O17 4 0.4871 0.0244 0.6250 1
] | 0.147 | 0.102 | 0.0861 | 0.0943 |
MP | BiBO3 | data_[Bi4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6516]
_cell_length_b [5.1111]
_cell_length_c [8.4610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiBO3]
_chemical_formula_sum '[Bi4 B4 O12]'
_cell_volume [270.9029]
_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
[
Bi Bi0 4 0.2554 0.2355 0.8777 1
B B1 4 0.2170 0.7439 0.1135 1
O O2 4 0.0814 0.6133 0.6743 1
O O3 4 0.2413 0.0252 0.6370 1
O O4 4 0.3404 0.6325 0.5327 1
] | 3.01 | 0.0 | 0.549 | 0.0 |
MP | Cs2RbTbCl6 | data_[Cs8Rb4Tb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Tb 1.1000 1.7500 0.9815
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5936]
_cell_length_b [11.5936]
_cell_length_c [11.5936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbTbCl6]
_chemical_formula_sum '[Cs8 Rb4 Tb4 Cl24]'
_cell_volume [1558.2969]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Tb Tb2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2289 1
] | 4.923 | 0.0 | 0.6692 | 0.0 |
MP | V18Ag7O48 | data_[V18Ag7O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3601]
_cell_length_b [10.4580]
_cell_length_c [12.9058]
_cell_angle_alpha [66.2072]
_cell_angle_beta [82.1704]
_cell_angle_gamma [70.1214]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V18Ag7O48]
_chemical_formula_sum '[V18 Ag7 O48]'
_cell_volume [970.9299]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.1366 0.5982 0.1895 1
V V1 1 0.1445 0.1775 0.5397 1
V V2 1 0.1533 0.7415 0.9209 1
V V3 1 0.1792 0.9231 0.0806 1
V V4 1 0.1884 0.4904 0.4591 1
V V5 1 0.1916 0.0690 0.8070 1
V V6 1 0.4730 0.2657 0.1929 1
V V7 1 0.4779 0.8430 0.5407 1
V V8 1 0.4936 0.4131 0.9184 1
V V9 1 0.5140 0.5932 0.0792 1
V V10 1 0.5219 0.1557 0.4601 1
V V11 1 0.5291 0.7351 0.8103 1
V V12 1 0.8036 0.9320 0.1897 1
V V13 1 0.8110 0.5105 0.5399 1
V V14 1 0.8216 0.0740 0.9212 1
V V15 1 0.8444 0.2589 0.0805 1
V V16 1 0.8554 0.8231 0.4591 1
V V17 1 0.8606 0.4041 0.8035 1
Ag Ag18 1 0.1416 0.0354 0.3204 1
Ag Ag19 1 0.1899 0.6312 0.6801 1
Ag Ag20 1 0.2121 0.2522 0.9789 1
Ag Ag21 1 0.4758 0.7030 0.3192 1
Ag Ag22 1 0.5248 0.2966 0.6801 1
Ag Ag23 1 0.8090 0.3706 0.3189 1
Ag Ag24 1 0.8573 0.9625 0.6814 1
O O25 1 0.0178 0.7974 0.1725 1
O O26 1 0.0189 0.4989 0.2703 1
O O27 1 0.0301 0.3700 0.5383 1
O O28 1 0.0328 0.1670 0.4478 1
O O29 1 0.0346 0.9266 0.9294 1
O O30 1 0.0571 0.7460 0.8151 1
O O31 1 0.0655 0.6331 0.0467 1
O O32 1 0.0813 0.0762 0.6750 1
O O33 1 0.2522 0.5895 0.3238 1
O O34 1 0.2681 0.0334 0.9560 1
O O35 1 0.2758 0.9204 0.1861 1
O O36 1 0.2990 0.7384 0.0720 1
O O37 1 0.3010 0.4998 0.5512 1
O O38 1 0.3039 0.2961 0.4611 1
O O39 1 0.3132 0.1681 0.7308 1
O O40 1 0.3141 0.8676 0.8292 1
O O41 1 0.3511 0.4643 0.1732 1
O O42 1 0.3524 0.1667 0.2693 1
O O43 1 0.3633 0.0375 0.5386 1
O O44 1 0.3655 0.5940 0.9296 1
O O45 1 0.3659 0.8336 0.4482 1
O O46 1 0.3929 0.4128 0.8154 1
O O47 1 0.4036 0.3012 0.0465 1
O O48 1 0.4127 0.7448 0.6754 1
O O49 1 0.5860 0.2561 0.3241 1
O O50 1 0.6012 0.6995 0.9549 1
O O51 1 0.6104 0.5874 0.1858 1
O O52 1 0.6301 0.4063 0.0716 1
O O53 1 0.6339 0.1663 0.5518 1
O O54 1 0.6368 0.9632 0.4613 1
O O55 1 0.6409 0.5389 0.8294 1
O O56 1 0.6478 0.8340 0.7300 1
O O57 1 0.6850 0.1309 0.1729 1
O O58 1 0.6855 0.8328 0.2699 1
O O59 1 0.6961 0.7042 0.5383 1
O O60 1 0.6994 0.5006 0.4473 1
O O61 1 0.7020 0.2618 0.9276 1
O O62 1 0.7247 0.0796 0.8150 1
O O63 1 0.7312 0.9684 0.0462 1
O O64 1 0.7448 0.4108 0.6732 1
O O65 1 0.9187 0.9228 0.3237 1
O O66 1 0.9333 0.3656 0.9581 1
O O67 1 0.9419 0.2536 0.1869 1
O O68 1 0.9658 0.0713 0.0716 1
O O69 1 0.9669 0.8340 0.5509 1
O O70 1 0.9705 0.6298 0.4610 1
O O71 1 0.9848 0.5022 0.7282 1
O O72 1 0.9866 0.1961 0.8288 1
] | 0.747 | 0.001 | 0.2647 | 0.0024 |
MP | Cs2Te(MoO4)3 | data_[Cs4Te2Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [7.5096]
_cell_length_b [7.5096]
_cell_length_c [12.6411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Cs2Te(MoO4)3]
_chemical_formula_sum '[Cs4 Te2 Mo6 O24]'
_cell_volume [617.3806]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.0969 1
Cs Cs1 2 0.3333 0.6667 0.7290 1
Te Te2 2 0.0000 0.0000 0.1622 1
Mo Mo3 6 0.1403 0.3381 0.3955 1
O O4 6 0.0891 0.5451 0.3584 1
O O5 6 0.1171 0.8572 0.2321 1
O O6 6 0.1239 0.8744 0.9058 1
O O7 6 0.1860 0.7988 0.5307 1
] | 2.576 | 0.013 | 0.5125 | 0.0188 |
MP | H12Pd(I2N)4 | data_[H24Pd2I16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.6351]
_cell_length_b [8.6969]
_cell_length_c [13.2212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9694]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H12Pd(I2N)4]
_chemical_formula_sum '[H24 Pd2 I16 N8]'
_cell_volume [1087.6311]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0297 0.5253 0.8227 1
H H1 4 0.0631 0.5151 0.2928 1
H H2 4 0.0717 0.6054 0.7190 1
H H3 4 0.2621 0.0049 0.1703 1
H H4 4 0.3289 0.0278 0.2953 1
H H5 4 0.3948 0.1247 0.2066 1
Pd Pd6 2 0.1543 0.2500 0.2361 1
I I7 2 0.0816 0.7500 0.0446 1
I I8 2 0.1049 0.2500 0.5544 1
I I9 2 0.2077 0.2500 0.9102 1
I I10 2 0.2107 0.7500 0.4071 1
I I11 2 0.3075 0.7500 0.6626 1
I I12 2 0.3889 0.7500 0.8826 1
I I13 2 0.3909 0.2500 0.5289 1
I I14 2 0.4988 0.2500 0.8687 1
N N15 4 0.0123 0.0724 0.2476 1
N N16 4 0.3028 0.0835 0.2256 1
] | 1.457 | 0.046 | 0.3877 | 0.0509 |
MP | Cu4SiP8 | data_[Cu16Si4P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [12.2125]
_cell_length_b [12.2125]
_cell_length_c [5.7317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Cu4SiP8]
_chemical_formula_sum '[Cu16 Si4 P32]'
_cell_volume [854.8487]
_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 16 0.0108 0.2017 0.4335 1
Si Si1 4 0.0000 0.0000 0.0000 1
P P2 16 0.0878 0.1155 0.7547 1
P P3 16 0.1536 0.2723 0.2282 1
] | 1.208 | 0.0 | 0.3503 | 0.0 |
MP | CsHoS2 | data_[Cs2Ho2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0905]
_cell_length_b [4.0905]
_cell_length_c [16.0767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsHoS2]
_chemical_formula_sum '[Cs2 Ho2 S4]'
_cell_volume [232.9566]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.2500 1
Ho Ho1 2 0.0000 0.0000 0.0000 1
S S2 4 0.3333 0.6667 0.9097 1
] | 2.224 | 0.0 | 0.4789 | 0.0 |
MP | La6Sm2Cr3Fe5O24 | data_[La6Sm2Cr3Fe5O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.8741]
_cell_length_b [7.8751]
_cell_length_c [7.8753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [La6Sm2Cr3Fe5O24]
_chemical_formula_sum '[La6 Sm2 Cr3 Fe5 O24]'
_cell_volume [488.3396]
_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
[
La La0 2 0.2509 0.2497 0.7503 1
La La1 2 0.7492 0.2497 0.2497 1
La La2 2 0.7492 0.2497 0.7503 1
Sm Sm3 2 0.2509 0.2497 0.2497 1
Cr Cr4 1 0.4995 0.0000 0.0006 1
Cr Cr5 1 0.4995 0.0000 0.4995 1
Cr Cr6 1 0.4995 0.5000 0.0005 1
Fe Fe7 1 0.0006 0.5000 0.4994 1
Fe Fe8 1 0.0006 0.0000 0.4994 1
Fe Fe9 1 0.0006 0.0000 0.0006 1
Fe Fe10 1 0.0007 0.5000 0.0006 1
Fe Fe11 1 0.4994 0.5000 0.4994 1
O O12 2 0.0012 0.2498 0.4988 1
O O13 2 0.0012 0.2499 0.0012 1
O O14 2 0.4987 0.2498 0.0013 1
O O15 2 0.4987 0.2494 0.4987 1
O O16 1 0.0001 0.5000 0.7502 1
O O17 1 0.0001 0.0000 0.7501 1
O O18 1 0.0022 0.5000 0.2498 1
O O19 1 0.0022 0.0000 0.2499 1
O O20 1 0.2507 0.5000 0.4978 1
O O21 1 0.2509 0.0000 0.4976 1
O O22 1 0.2509 0.5000 0.0024 1
O O23 1 0.2510 0.0000 0.0024 1
O O24 1 0.4974 0.0000 0.2498 1
O O25 1 0.4976 0.5000 0.2494 1
O O26 1 0.4999 0.5000 0.7505 1
O O27 1 0.4999 0.0000 0.7502 1
O O28 1 0.7490 0.0000 0.0001 1
O O29 1 0.7492 0.0000 0.4999 1
O O30 1 0.7492 0.5000 0.0001 1
O O31 1 0.7493 0.5000 0.4999 1
] | 0.865 | 0.132 | 0.2892 | 0.1146 |
MP | CoSbO3 | data_[Co1Sb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7648]
_cell_length_b [3.7648]
_cell_length_c [3.7648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CoSbO3]
_chemical_formula_sum '[Co1 Sb1 O3]'
_cell_volume [53.3595]
_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
[
Co Co0 1 0.0000 0.0000 0.0000 1
Sb Sb1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.0000 0.5000 1
] | 0.295 | 0.58 | 0.143 | 0.3257 |
MP | BaCuAs2O7 | data_[Ba4Cu4As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0117]
_cell_length_b [8.5250]
_cell_length_c [14.3330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7436]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCuAs2O7]
_chemical_formula_sum '[Ba4 Cu4 As8 O28]'
_cell_volume [677.4478]
_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 0.4980 0.6510 0.7872 1
Cu Cu1 4 0.1530 0.1412 0.3789 1
As As2 4 0.0946 0.5342 0.3429 1
As As3 4 0.1646 0.6806 0.9945 1
O O4 4 0.0015 0.1537 0.8488 1
O O5 4 0.1273 0.1494 0.5130 1
O O6 4 0.1634 0.1273 0.2389 1
O O7 4 0.1729 0.6134 0.4668 1
O O8 4 0.2001 0.5881 0.8936 1
O O9 4 0.3333 0.5565 0.3100 1
O O10 4 0.3929 0.6582 0.1078 1
] | 0.68 | 0.0 | 0.2497 | 0.0 |
MP | K2MgF4 | data_[K4Mg2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0352]
_cell_length_b [4.0352]
_cell_length_c [13.3505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2MgF4]
_chemical_formula_sum '[K4 Mg2 F8]'
_cell_volume [217.3839]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.3518 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.0000 0.1521 1
F F3 4 0.0000 0.5000 0.0000 1
] | 6.406 | 0.0 | 0.7357 | 0.0 |
MP | NaMo2P3O13 | data_[Na4Mo8P12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
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 [6.4772]
_cell_length_b [22.6956]
_cell_length_c [8.7915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaMo2P3O13]
_chemical_formula_sum '[Na4 Mo8 P12 O52]'
_cell_volume [1043.4436]
_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 0.0345 0.6326 0.2038 1
Mo Mo1 4 0.2542 0.2077 0.0405 1
Mo Mo2 4 0.4489 0.5635 0.7230 1
P P3 4 0.0206 0.5987 0.7978 1
P P4 4 0.3592 0.7032 0.5861 1
P P5 4 0.4710 0.0829 0.3502 1
O O6 4 0.0578 0.1591 0.7944 1
O O7 4 0.0644 0.7067 0.4569 1
O O8 4 0.1329 0.5577 0.7255 1
O O9 4 0.1812 0.2237 0.4418 1
O O10 4 0.1854 0.0662 0.7016 1
O O11 4 0.2422 0.6121 0.0183 1
O O12 4 0.2792 0.5607 0.4828 1
O O13 4 0.3188 0.1246 0.1844 1
O O14 4 0.3671 0.0784 0.4672 1
O O15 4 0.4240 0.6889 0.4444 1
O O16 4 0.4517 0.6534 0.7333 1
O O17 4 0.4860 0.5236 0.2100 1
O O18 4 0.4897 0.7388 0.1886 1
] | 2.267 | 0.008 | 0.4832 | 0.0128 |
MP | PNClF | data_[P12N12Cl12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.9138]
_cell_length_b [9.9590]
_cell_length_c [7.9691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [PNClF]
_chemical_formula_sum '[P12 N12 Cl12 F12]'
_cell_volume [1024.8944]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.1070 0.1929 0.0120 1
P P1 4 0.0000 0.3281 0.2593 1
N N2 8 0.1059 0.2913 0.1691 1
N N3 4 0.0000 0.1446 0.9338 1
Cl Cl4 8 0.1987 0.0358 0.0563 1
Cl Cl5 4 0.0000 0.2632 0.4965 1
F F6 8 0.1705 0.2637 0.8693 1
F F7 4 0.0000 0.4837 0.2912 1
] | 5.069 | 0.008 | 0.6766 | 0.0128 |
MP | NaLi5Fe2P2(CO7)2 | data_[Na2Li10Fe4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
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 [P1]
_cell_length_a [5.0187]
_cell_length_b [8.6238]
_cell_length_c [13.0900]
_cell_angle_alpha [90.4962]
_cell_angle_beta [90.0009]
_cell_angle_gamma [92.5407]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLi5Fe2P2(CO7)2]
_chemical_formula_sum '[Na2 Li10 Fe4 P4 C4 O28]'
_cell_volume [565.9577]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.2476 0.7457 0.9991 1
Na Na1 1 0.7544 0.9138 0.3774 1
Li Li2 1 0.2265 0.7280 0.2612 1
Li Li3 1 0.2375 0.7338 0.4980 1
Li Li4 1 0.2398 0.7299 0.7554 1
Li Li5 1 0.2494 0.0852 0.6252 1
Li Li6 1 0.2513 0.0922 0.1296 1
Li Li7 1 0.7517 0.9157 0.8684 1
Li Li8 1 0.7567 0.2658 0.0045 1
Li Li9 1 0.7619 0.2689 0.7412 1
Li Li10 1 0.7708 0.2655 0.2440 1
Li Li11 1 0.7710 0.2697 0.5104 1
Fe Fe12 1 0.2120 0.3468 0.8743 1
Fe Fe13 1 0.2239 0.3499 0.3754 1
Fe Fe14 1 0.7741 0.6473 0.1260 1
Fe Fe15 1 0.7875 0.6515 0.6262 1
P P16 1 0.2904 0.4079 0.1259 1
P P17 1 0.2944 0.4092 0.6264 1
P P18 1 0.7019 0.5901 0.8719 1
P P19 1 0.7083 0.5825 0.3758 1
C C20 1 0.2699 0.0494 0.3753 1
C C21 1 0.2835 0.0458 0.8697 1
C C22 1 0.7202 0.9575 0.6233 1
C C23 1 0.7326 0.9579 0.1276 1
O O24 1 0.0381 0.0880 0.8739 1
O O25 1 0.0414 0.1150 0.3741 1
O O26 1 0.1816 0.5724 0.1335 1
O O27 1 0.1859 0.3159 0.0300 1
O O28 1 0.1907 0.3108 0.5333 1
O O29 1 0.1907 0.3106 0.7190 1
O O30 1 0.1911 0.5756 0.6262 1
O O31 1 0.1957 0.3032 0.2161 1
O O32 1 0.2805 0.8991 0.3765 1
O O33 1 0.3390 0.9014 0.8594 1
O O34 1 0.3927 0.5725 0.8622 1
O O35 1 0.3950 0.5755 0.3750 1
O O36 1 0.4788 0.1506 0.8763 1
O O37 1 0.4849 0.1388 0.3754 1
O O38 1 0.5218 0.8552 0.6212 1
O O39 1 0.5396 0.8522 0.1326 1
O O40 1 0.6023 0.4220 0.1235 1
O O41 1 0.6061 0.4214 0.6268 1
O O42 1 0.6712 0.1048 0.6256 1
O O43 1 0.6745 0.1036 0.1244 1
O O44 1 0.7777 0.6904 0.9677 1
O O45 1 0.8064 0.4149 0.3746 1
O O46 1 0.8103 0.6756 0.4713 1
O O47 1 0.8142 0.4258 0.8751 1
O O48 1 0.8146 0.6781 0.2838 1
O O49 1 0.8169 0.6893 0.7811 1
O O50 1 0.9634 0.9120 0.6227 1
O O51 1 0.9773 0.9156 0.1266 1
] | 3.456 | 0.049 | 0.5821 | 0.0535 |
MP | TiVO4 | data_[Ti4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [6.4905]
_cell_length_b [6.4905]
_cell_length_c [5.9871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [TiVO4]
_chemical_formula_sum '[Ti4 V4 O16]'
_cell_volume [252.2206]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.5036 1
V V1 4 0.0000 0.0000 0.9991 1
O O2 8 0.0000 0.1959 0.7468 1
O O3 8 0.0000 0.2034 0.2512 1
] | 1.181 | 0.055 | 0.346 | 0.0585 |
MP | NiH2SeO5 | data_[Ni4H8Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4392]
_cell_length_b [7.1766]
_cell_length_c [7.9648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4989]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH2SeO5]
_chemical_formula_sum '[Ni4 H8 Se4 O20]'
_cell_volume [383.8080]
_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
[
Ni Ni0 4 0.0000 0.0000 0.0000 1
H H1 8 0.1109 0.3824 0.0006 1
Se Se2 4 0.0000 0.3090 0.2500 1
O O3 8 0.0946 0.2694 0.0667 1
O O4 8 0.1909 0.4431 0.3903 1
O O5 4 0.0000 0.0654 0.2500 1
] | 2.313 | 0.12 | 0.4878 | 0.1067 |
MP | NaFe11O17 | data_[Na4Fe44O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.4553]
_cell_length_b [6.0533]
_cell_length_c [24.0957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2221]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaFe11O17]
_chemical_formula_sum '[Na4 Fe44 O68]'
_cell_volume [1524.9885]
_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 0.1653 0.5012 0.2504 1
Fe Fe1 8 0.0821 0.7496 0.1052 1
Fe Fe2 8 0.0822 0.2530 0.1051 1
Fe Fe3 8 0.1642 0.5006 0.9735 1
Fe Fe4 8 0.1655 0.5026 0.6739 1
Fe Fe5 8 0.1691 0.0012 0.6075 1
Fe Fe6 4 0.0000 0.0012 0.5000 1
O O7 8 0.0014 0.0018 0.3580 1
O O8 8 0.0060 0.5111 0.1491 1
O O9 8 0.0741 0.2366 0.9476 1
O O10 8 0.0770 0.7659 0.5498 1
O O11 8 0.1583 0.0014 0.4502 1
O O12 8 0.1647 0.5009 0.0540 1
O O13 8 0.2449 0.2613 0.3511 1
O O14 8 0.2482 0.7426 0.3534 1
O O15 4 0.1656 0.5018 0.7494 1
] | 1.263 | 0.109 | 0.359 | 0.0992 |
MP | Ba3Co(CN)3 | data_[Ba6Co2C6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.1200]
_cell_length_b [9.1200]
_cell_length_c [5.8295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3Co(CN)3]
_chemical_formula_sum '[Ba6 Co2 C6 N6]'
_cell_volume [419.9007]
_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 6 0.0698 0.3783 0.2500 1
Co Co1 2 0.3333 0.6667 0.7500 1
C C2 6 0.1554 0.4581 0.7500 1
N N3 6 0.0335 0.3107 0.7500 1
] | 0.798 | 0.0 | 0.2755 | 0.0 |
MP | Sr5Cr3ClO12 | data_[Sr10Cr6Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.2826]
_cell_length_b [10.2826]
_cell_length_c [7.3793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Sr5Cr3ClO12]
_chemical_formula_sum '[Sr10 Cr6 Cl2 O24]'
_cell_volume [675.6922]
_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 6 0.0020 0.2540 0.2557 1
Sr Sr1 2 0.3333 0.6667 0.4978 1
Sr Sr2 2 0.3333 0.6667 1.0000 1
Cr Cr3 6 0.0321 0.4054 0.7535 1
Cl Cl4 2 0.0000 0.0000 0.0099 1
O O5 6 0.0933 0.3469 0.5703 1
O O6 6 0.0980 0.3622 0.9448 1
O O7 6 0.1304 0.5997 0.7463 1
O O8 6 0.1617 0.6815 0.2506 1
] | 1.143 | 0.0 | 0.3397 | 0.0 |
MP | Ni(IO3)2 | data_[Ni4I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6602]
_cell_length_b [10.8718]
_cell_length_c [8.6057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ni(IO3)2]
_chemical_formula_sum '[Ni4 I8 O24]'
_cell_volume [552.4042]
_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
[
Ni Ni0 4 0.1093 0.0945 0.9143 1
I I1 4 0.2311 0.0831 0.4768 1
I I2 4 0.3611 0.7064 0.5731 1
O O3 4 0.0352 0.5410 0.8431 1
O O4 4 0.0440 0.2184 0.3871 1
O O5 4 0.1483 0.5779 0.5184 1
O O6 4 0.3986 0.1008 0.3580 1
O O7 4 0.4062 0.1093 0.9053 1
O O8 4 0.4418 0.7173 0.8061 1
] | 0.448 | 0.054 | 0.1906 | 0.0577 |
MP | LiFe(GeO3)2 | data_[Li4Fe4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7508]
_cell_length_b [8.9372]
_cell_length_c [5.4554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFe(GeO3)2]
_chemical_formula_sum '[Li4 Fe4 Ge8 O24]'
_cell_volume [463.1220]
_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 0.2579 0.0112 0.0366 1
Fe Fe1 4 0.2507 0.6508 0.0365 1
Ge Ge2 4 0.0456 0.1580 0.2662 1
Ge Ge3 4 0.4482 0.1602 0.6784 1
O O4 4 0.1148 0.5201 0.8279 1
O O5 4 0.1173 0.2094 0.0043 1
O O6 4 0.1415 0.6682 0.3164 1
O O7 4 0.3639 0.6683 0.7567 1
O O8 4 0.3707 0.5034 0.2536 1
O O9 4 0.3875 0.1908 0.3470 1
] | 2.765 | 0.022 | 0.529 | 0.0285 |
MP | Rb2TiFe(PO4)3 | data_[Rb8Ti4Fe4P12O48]
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
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 [10.0520]
_cell_length_b [10.0520]
_cell_length_c [10.0520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2TiFe(PO4)3]
_chemical_formula_sum '[Rb8 Ti4 Fe4 P12 O48]'
_cell_volume [1015.6840]
_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 0.0693 0.0693 0.0693 1
Rb Rb1 4 0.2094 0.7094 0.7906 1
Ti Ti2 4 0.1419 0.3581 0.6419 1
Fe Fe3 4 0.0872 0.9128 0.4128 1
P P4 12 0.0434 0.7261 0.1265 1
O O5 12 0.0009 0.0821 0.3519 1
O O6 12 0.0129 0.9610 0.7943 1
O O7 12 0.0183 0.8081 0.2534 1
O O8 12 0.0846 0.1931 0.7324 1
] | 2.419 | 0.17 | 0.498 | 0.1384 |
MP | Rb2CoP4(HO2)8 | data_[Rb2Co1P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1053]
_cell_length_b [7.4463]
_cell_length_c [7.8624]
_cell_angle_alpha [82.3376]
_cell_angle_beta [70.7925]
_cell_angle_gamma [88.4483]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2CoP4(HO2)8]
_chemical_formula_sum '[Rb2 Co1 P4 H8 O16]'
_cell_volume [389.2560]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.4094 0.2896 0.2086 1
Co Co1 1 0.0000 0.5000 0.0000 1
P P2 2 0.1410 0.7444 0.2672 1
P P3 2 0.2672 0.2074 0.7433 1
H H4 2 0.1140 0.7015 0.6601 1
H H5 2 0.1215 0.8318 0.8051 1
H H6 2 0.2314 0.9740 0.0445 1
H H7 2 0.4107 0.7387 0.4220 1
O O8 2 0.0626 0.7177 0.7906 1
O O9 2 0.0972 0.2300 0.6443 1
O O10 2 0.1818 0.6161 0.1251 1
O O11 2 0.2110 0.6858 0.4282 1
O O12 2 0.2333 0.9386 0.1762 1
O O13 2 0.2445 0.0164 0.8471 1
O O14 2 0.2574 0.3602 0.8553 1
O O15 2 0.4539 0.2250 0.5657 1
] | 3.483 | 0.0 | 0.584 | 0.0 |
MP | NiH12SO9 | data_[Ni3H36S3O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7585]
_cell_length_b [8.7585]
_cell_length_c [9.2873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NiH12SO9]
_chemical_formula_sum '[Ni3 H36 S3 O27]'
_cell_volume [616.9909]
_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
[
Ni Ni0 3 0.0000 0.0000 0.9909 1
H H1 9 0.0341 0.4676 0.8253 1
H H2 9 0.0819 0.7337 0.5441 1
H H3 9 0.1508 0.3723 0.8194 1
H H4 9 0.1758 0.6921 0.4152 1
S S5 3 0.0000 0.0000 0.5007 1
O O6 9 0.0048 0.8098 0.8522 1
O O7 9 0.1341 0.4666 0.7759 1
O O8 9 0.1809 0.1296 0.5709 1
] | 4.129 | 0.034 | 0.6256 | 0.0402 |
MP | BaGa2GeS6 | data_[Ba1Ga2Ge1S6]
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
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3038]
_cell_length_b [6.3515]
_cell_length_c [6.4004]
_cell_angle_alpha [100.4502]
_cell_angle_beta [101.0831]
_cell_angle_gamma [99.8118]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaGa2GeS6]
_chemical_formula_sum '[Ba1 Ga2 Ge1 S6]'
_cell_volume [241.6498]
_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 0.0567 0.0569 0.0605 1
Ga Ga1 1 0.2475 0.5252 0.6594 1
Ga Ga2 1 0.5158 0.6651 0.2440 1
Ge Ge3 1 0.6633 0.2438 0.5201 1
S S4 1 0.1796 0.6085 0.3256 1
S S5 1 0.3359 0.1840 0.6089 1
S S6 1 0.4773 0.7948 0.9316 1
S S7 1 0.6152 0.3284 0.1917 1
S S8 1 0.7970 0.9369 0.4818 1
S S9 1 0.9265 0.4712 0.7913 1
] | 2.766 | 0.0 | 0.5291 | 0.0 |
MP | NaIO4 | data_[Na4I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.4339]
_cell_length_b [5.4339]
_cell_length_c [12.1697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [NaIO4]
_chemical_formula_sum '[Na4 I4 O16]'
_cell_volume [359.3385]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
I I1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1497 0.2347 0.9196 1
] | 1.884 | 0.008 | 0.442 | 0.0128 |
MP | Mn(SO4)2 | data_[Mn9S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.2097]
_cell_length_b [8.2097]
_cell_length_c [22.3175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn(SO4)2]
_chemical_formula_sum '[Mn9 S18 O72]'
_cell_volume [1302.6535]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 0.0000 0.1522 1
Mn Mn1 3 0.0000 0.0000 0.6463 1
Mn Mn2 3 0.0000 0.0000 0.8466 1
S S3 9 0.0004 0.7111 0.2506 1
S S4 9 0.0022 0.2978 0.7517 1
O O5 9 0.0113 0.2130 0.6929 1
O O6 9 0.0360 0.8319 0.5865 1
O O7 9 0.0803 0.8582 0.9000 1
O O8 9 0.0849 0.8533 0.1995 1
O O9 9 0.1389 0.6804 0.9723 1
O O10 9 0.1620 0.4489 0.0819 1
O O11 9 0.1900 0.4412 0.4653 1
O O12 9 0.2049 0.4359 0.7660 1
] | 0.266 | 0.035 | 0.1329 | 0.0411 |
MP | ZrP2NCl11 | data_[Zr8P16N8Cl88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [18.6434]
_cell_length_b [12.0524]
_cell_length_c [16.2778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [ZrP2NCl11]
_chemical_formula_sum '[Zr8 P16 N8 Cl88]'
_cell_volume [3657.5999]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.0000 0.1480 0.5664 1
P P1 16 0.1970 0.0014 0.8167 1
N N2 8 0.2500 0.0477 0.7500 1
Cl Cl3 16 0.1181 0.0892 0.2290 1
Cl Cl4 16 0.1319 0.1433 0.5612 1
Cl Cl5 16 0.1523 0.1266 0.8755 1
Cl Cl6 16 0.2448 0.0913 0.0988 1
Cl Cl7 8 0.0000 0.0732 0.4138 1
Cl Cl8 8 0.0000 0.1602 0.0253 1
Cl Cl9 8 0.0000 0.1682 0.7145 1
] | 2.869 | 0.0 | 0.5377 | 0.0 |
MP | Ba5B3ClO9 | data_[Ba20B12Cl4O36]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [10.6073]
_cell_length_b [15.1364]
_cell_length_c [7.9909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Ba5B3ClO9]
_chemical_formula_sum '[Ba20 B12 Cl4 O36]'
_cell_volume [1283.0029]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1345 0.1296 0.5564 1
Ba Ba1 4 0.0000 0.3589 0.7500 1
Ba Ba2 4 0.0000 0.3630 0.2500 1
Ba Ba3 4 0.2388 0.0000 0.0000 1
B B4 8 0.1945 0.2095 0.9686 1
B B5 4 0.1275 0.5000 0.0000 1
Cl Cl6 4 0.0000 0.0471 0.2500 1
O O7 8 0.1208 0.1495 0.8808 1
O O8 8 0.1436 0.2913 0.0143 1
O O9 8 0.1793 0.3113 0.5079 1
O O10 8 0.1911 0.4985 0.8474 1
O O11 4 0.0053 0.5000 0.5000 1
] | 3.731 | 0.0 | 0.6007 | 0.0 |
MP | Ca3Ga2(GeO4)3 | data_[Ca24Ga16Ge24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.3983]
_cell_length_b [12.3983]
_cell_length_c [12.3983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ca3Ga2(GeO4)3]
_chemical_formula_sum '[Ca24 Ga16 Ge24 O96]'
_cell_volume [1905.8593]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 24 0.0000 0.2500 0.1250 1
Ga Ga1 16 0.0000 0.0000 0.0000 1
Ge Ge2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0332 0.0508 0.6510 1
] | 3.172 | 0.0 | 0.5615 | 0.0 |
MP | H15RhBr3N5 | data_[H60Rh4Br12N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.1014]
_cell_length_b [11.0960]
_cell_length_c [7.1176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H15RhBr3N5]
_chemical_formula_sum '[H60 Rh4 Br12 N20]'
_cell_volume [1113.6894]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0327 0.1744 0.3975 1
H H1 8 0.0372 0.5301 0.8674 1
H H2 8 0.1138 0.5282 0.6901 1
H H3 8 0.1535 0.5259 0.9089 1
H H4 8 0.1887 0.6746 0.1343 1
H H5 8 0.2148 0.6743 0.5527 1
H H6 4 0.0445 0.7500 0.4717 1
H H7 4 0.2187 0.2500 0.2020 1
H H8 4 0.2325 0.2500 0.5067 1
Rh Rh9 4 0.1031 0.7500 0.8265 1
Br Br10 8 0.1482 0.0013 0.3476 1
Br Br11 4 0.0340 0.2500 0.9434 1
N N12 8 0.1022 0.5616 0.8234 1
N N13 4 0.0100 0.7500 0.5986 1
N N14 4 0.1985 0.7500 0.0512 1
N N15 4 0.2166 0.7500 0.6371 1
] | 2.664 | 0.0 | 0.5203 | 0.0 |
MP | Ba2SbI | data_[Ba4Sb2I2]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.1408]
_cell_length_b [13.4250]
_cell_length_c [18.9292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2SbI]
_chemical_formula_sum '[Ba4 Sb2 I2]'
_cell_volume [3339.3995]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2347 0.0000 0.0000 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
I I2 2 0.0000 0.5000 0.5000 1
] | 0.834 | 1.179 | 0.283 | 0.4986 |
MP | TbTlS2 | data_[Tb3Tl3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0557]
_cell_length_b [4.0557]
_cell_length_c [22.5987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TbTlS2]
_chemical_formula_sum '[Tb3 Tl3 S6]'
_cell_volume [321.9228]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 3 0.0000 0.0000 0.0000 1
Tl Tl1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2673 1
] | 1.625 | 0.0 | 0.4103 | 0.0 |
MP | Pr4B10O21 | data_[Pr16B40O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2223]
_cell_length_b [19.6864]
_cell_length_c [11.6791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr4B10O21]
_chemical_formula_sum '[Pr16 B40 O84]'
_cell_volume [1364.7011]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0047 0.5806 0.6597 1
Pr Pr1 4 0.0744 0.7066 0.1768 1
Pr Pr2 4 0.4654 0.2002 0.8386 1
Pr Pr3 4 0.4698 0.0828 0.3336 1
B B4 4 0.0004 0.6873 0.4546 1
B B5 4 0.0408 0.0939 0.5552 1
B B6 4 0.0585 0.7031 0.8802 1
B B7 4 0.0632 0.5769 0.3607 1
B B8 4 0.0912 0.0211 0.3976 1
B B9 4 0.3974 0.5237 0.6004 1
B B10 4 0.4122 0.2068 0.1214 1
B B11 4 0.4382 0.0712 0.6339 1
B B12 4 0.4689 0.5949 0.4436 1
B B13 4 0.4798 0.1772 0.5452 1
O O14 4 0.0034 0.0483 0.6382 1
O O15 4 0.0373 0.5714 0.0839 1
O O16 4 0.0630 0.1878 0.7572 1
O O17 4 0.0845 0.1248 0.1261 1
O O18 4 0.1042 0.6570 0.9810 1
O O19 4 0.1045 0.0395 0.2755 1
O O20 4 0.1424 0.7306 0.4182 1
O O21 4 0.1523 0.6775 0.6030 1
O O22 4 0.1619 0.5256 0.4732 1
O O23 4 0.1895 0.2336 0.0796 1
O O24 4 0.2309 0.6135 0.3556 1
O O25 4 0.2810 0.1176 0.6347 1
O O26 4 0.3249 0.0177 0.5288 1
O O27 4 0.3343 0.1874 0.4057 1
O O28 4 0.3907 0.5415 0.7263 1
O O29 4 0.3920 0.1588 0.0191 1
O O30 4 0.4196 0.6131 0.9022 1
O O31 4 0.4515 0.7298 0.8614 1
O O32 4 0.4529 0.6839 0.2360 1
O O33 4 0.4636 0.0722 0.9158 1
O O34 4 0.4697 0.0479 0.1271 1
] | 4.99 | 0.012 | 0.6726 | 0.0176 |
MP | Mn2Cr3Sb3O16 | data_[Mn4Cr6Sb6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5551]
_cell_length_b [6.1245]
_cell_length_c [8.9390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4821]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn2Cr3Sb3O16]
_chemical_formula_sum '[Mn4 Cr6 Sb6 O32]'
_cell_volume [577.8345]
_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 0.1730 0.5000 0.9953 1
Mn Mn1 2 0.3417 0.0000 0.4782 1
Cr Cr2 4 0.4137 0.2464 0.2079 1
Cr Cr3 2 0.3296 0.5000 0.7110 1
Sb Sb4 4 0.0815 0.2515 0.7101 1
Sb Sb5 2 0.1657 0.0000 0.2051 1
O O6 4 0.0877 0.2594 0.0989 1
O O7 4 0.2362 0.2876 0.8426 1
O O8 4 0.2639 0.2101 0.3473 1
O O9 4 0.4172 0.2468 0.6019 1
O O10 2 0.0016 0.0000 0.3105 1
O O11 2 0.0221 0.5000 0.8469 1
O O12 2 0.1637 0.5000 0.5926 1
O O13 2 0.1685 0.0000 0.6032 1
O O14 2 0.3293 0.0000 0.0968 1
O O15 2 0.3299 0.5000 0.0965 1
O O16 2 0.4750 0.0000 0.3411 1
O O17 2 0.4998 0.5000 0.8211 1
] | 0.816 | 0.115 | 0.2793 | 0.1033 |
MP | BaMg30NbO32 | data_[Ba1Mg30Nb1O32]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6877]
_cell_length_b [8.6877]
_cell_length_c [8.6735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaMg30NbO32]
_chemical_formula_sum '[Ba1 Mg30 Nb1 O32]'
_cell_volume [654.6458]
_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
Mg Mg1 8 0.0000 0.2573 0.2572 1
Mg Mg2 8 0.2484 0.5000 0.2521 1
Mg Mg3 4 0.2503 0.2503 0.5000 1
Mg Mg4 4 0.2554 0.2554 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Nb Nb9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2497 0.2497 0.2492 1
O O11 4 0.0000 0.2555 0.5000 1
O O12 4 0.0000 0.2782 0.0000 1
O O13 4 0.0000 0.5000 0.2571 1
O O14 4 0.2422 0.5000 0.0000 1
O O15 4 0.2498 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2791 1
O O17 2 0.5000 0.5000 0.2618 1
] | 0.108 | 0.135 | 0.0683 | 0.1166 |
MP | Li2V(PO4)2 | data_[Li8V4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5531]
_cell_length_b [12.6244]
_cell_length_c [6.2735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2V(PO4)2]
_chemical_formula_sum '[Li8 V4 P8 O32]'
_cell_volume [592.5212]
_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 0.0926 0.2277 0.6960 1
Li Li1 4 0.4446 0.1151 0.5433 1
V V2 4 0.2258 0.5799 0.2517 1
P P3 4 0.1719 0.5254 0.7401 1
P P4 4 0.3608 0.1423 0.0380 1
O O5 4 0.0244 0.0343 0.7287 1
O O6 4 0.0970 0.6823 0.1693 1
O O7 4 0.2012 0.0936 0.1622 1
O O8 4 0.2258 0.5994 0.5686 1
O O9 4 0.2860 0.2469 0.4886 1
O O10 4 0.3001 0.5380 0.9544 1
O O11 4 0.3735 0.0740 0.8400 1
O O12 4 0.4730 0.6416 0.2898 1
] | 2.641 | 0.041 | 0.5183 | 0.0465 |
MP | SbOF | data_[Sb4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7692]
_cell_length_b [3.4591]
_cell_length_c [8.2672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SbOF]
_chemical_formula_sum '[Sb4 O4 F4]'
_cell_volume [193.5763]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1921 0.7500 0.9252 1
O O1 4 0.0032 0.7500 0.1200 1
F F2 4 0.1702 0.7500 0.5736 1
] | 2.962 | 0.098 | 0.5452 | 0.0914 |
MP | Li3InCl6 | data_[Li36In12Cl72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.5860]
_cell_length_b [11.3359]
_cell_length_c [35.8931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3InCl6]
_chemical_formula_sum '[Li36 In12 Cl72]'
_cell_volume [2679.5056]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0004 0.6564 0.2500 1
Li Li1 4 0.0010 0.3428 0.7500 1
Li Li2 4 0.0017 0.0003 0.2500 1
Li Li3 4 0.1488 0.5054 0.9169 1
Li Li4 4 0.1666 0.5000 0.4167 1
Li Li5 4 0.1667 0.1574 0.4167 1
Li Li6 4 0.1667 0.8425 0.4167 1
Li Li7 4 0.1675 0.8330 0.9165 1
Li Li8 4 0.1804 0.1620 0.9164 1
In In9 4 0.1668 0.5000 0.6667 1
In In10 4 0.1688 0.4992 0.1667 1
In In11 2 0.0000 0.6688 0.0000 1
In In12 2 0.0000 0.9999 0.5000 1
Cl Cl13 4 0.0133 0.6570 0.1256 1
Cl Cl14 4 0.0139 0.3458 0.1218 1
Cl Cl15 4 0.0154 0.6543 0.6217 1
Cl Cl16 4 0.0154 0.3457 0.6217 1
Cl Cl17 4 0.0235 0.0000 0.3736 1
Cl Cl18 4 0.0278 0.9998 0.8772 1
Cl Cl19 4 0.1435 0.4986 0.7925 1
Cl Cl20 4 0.1437 0.4998 0.2930 1
Cl Cl21 4 0.1513 0.1543 0.5450 1
Cl Cl22 4 0.1513 0.8456 0.5450 1
Cl Cl23 4 0.1539 0.8207 0.0444 1
Cl Cl24 4 0.1573 0.5115 0.0411 1
Cl Cl25 4 0.1789 0.1534 0.7883 1
Cl Cl26 4 0.1804 0.8459 0.7889 1
Cl Cl27 4 0.1814 0.8454 0.2884 1
Cl Cl28 4 0.1824 0.1548 0.2884 1
Cl Cl29 4 0.1901 0.5000 0.5403 1
Cl Cl30 4 0.1949 0.1673 0.0445 1
] | 3.373 | 0.0 | 0.5763 | 0.0 |
MP | ZnS | data_[Zn20S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.8537]
_cell_length_b [3.8537]
_cell_length_c [62.9873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn20 S20]'
_cell_volume [810.0971]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Zn Zn1 1 0.0000 0.0000 0.1500 1
Zn Zn2 1 0.0000 0.0000 0.3000 1
Zn Zn3 1 0.0000 0.0000 0.4500 1
Zn Zn4 1 0.0000 0.0000 0.6500 1
Zn Zn5 1 0.0000 0.0000 0.7500 1
Zn Zn6 1 0.0000 0.0000 0.9000 1
Zn Zn7 1 0.3333 0.6667 0.0500 1
Zn Zn8 1 0.3333 0.6667 0.2000 1
Zn Zn9 1 0.3333 0.6667 0.4000 1
Zn Zn10 1 0.3333 0.6667 0.5500 1
Zn Zn11 1 0.3333 0.6667 0.7000 1
Zn Zn12 1 0.3333 0.6667 0.8500 1
Zn Zn13 1 0.6667 0.3333 0.1000 1
Zn Zn14 1 0.6667 0.3333 0.2500 1
Zn Zn15 1 0.6667 0.3333 0.3500 1
Zn Zn16 1 0.6667 0.3333 0.5000 1
Zn Zn17 1 0.6667 0.3333 0.6000 1
Zn Zn18 1 0.6667 0.3333 0.8000 1
Zn Zn19 1 0.6667 0.3333 0.9500 1
S S20 1 0.0000 0.0000 0.0375 1
S S21 1 0.0000 0.0000 0.1875 1
S S22 1 0.0000 0.0000 0.3375 1
S S23 1 0.0000 0.0000 0.4875 1
S S24 1 0.0000 0.0000 0.6875 1
S S25 1 0.0000 0.0000 0.7875 1
S S26 1 0.0000 0.0000 0.9375 1
S S27 1 0.3333 0.6667 0.0875 1
S S28 1 0.3333 0.6667 0.2375 1
S S29 1 0.3333 0.6667 0.4375 1
S S30 1 0.3333 0.6667 0.5875 1
S S31 1 0.3333 0.6667 0.7375 1
S S32 1 0.3333 0.6667 0.8875 1
S S33 1 0.6667 0.3333 0.1375 1
S S34 1 0.6667 0.3333 0.2875 1
S S35 1 0.6667 0.3333 0.3875 1
S S36 1 0.6667 0.3333 0.5375 1
S S37 1 0.6667 0.3333 0.6375 1
S S38 1 0.6667 0.3333 0.8375 1
S S39 1 0.6667 0.3333 0.9875 1
] | 2.024 | 0.0 | 0.4578 | 0.0 |
MP | Cs2YAgI6 | data_[Cs8Y4Ag4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.1957]
_cell_length_b [12.1957]
_cell_length_c [12.1957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2YAgI6]
_chemical_formula_sum '[Cs8 Y4 Ag4 I24]'
_cell_volume [1813.9099]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Y Y1 4 0.0000 0.0000 0.5000 1
Ag Ag2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2510 1
] | 2.459 | 0.021 | 0.5018 | 0.0275 |
MP | K4P21I | data_[K16P84I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [21.9568]
_cell_length_b [13.3878]
_cell_length_c [9.8835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K4P21I]
_chemical_formula_sum '[K16 P84 I4]'
_cell_volume [2905.2806]
_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 0.0889 0.1573 0.2500 1
K K1 8 0.1209 0.5000 0.0000 1
P P2 16 0.0742 0.2546 0.6351 1
P P3 16 0.1512 0.1592 0.5757 1
P P4 16 0.2210 0.2802 0.5843 1
P P5 8 0.0000 0.1458 0.5864 1
P P6 8 0.1750 0.0570 0.7500 1
P P7 8 0.2189 0.2753 0.2500 1
P P8 8 0.2271 0.4359 0.2500 1
P P9 4 0.0000 0.0396 0.7500 1
I I10 4 0.0000 0.3991 0.2500 1
] | 1.264 | 0.0 | 0.3592 | 0.0 |
MP | Ca3SiCSO24 | data_[Ca6Si2C2S2O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.0450]
_cell_length_b [9.9176]
_cell_length_c [10.0476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ca3SiCSO24]
_chemical_formula_sum '[Ca6 Si2 C2 S2 O48]'
_cell_volume [866.9947]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0040 0.2573 0.2117 1
Ca Ca1 2 0.2072 0.2581 0.9953 1
Ca Ca2 2 0.2119 0.7574 0.2074 1
Si Si3 2 0.0003 0.9860 0.9999 1
C C4 2 0.3328 0.5196 0.6665 1
S S5 2 0.3324 0.9740 0.6659 1
O O6 2 0.0002 0.1520 0.9999 1
O O7 2 0.0024 0.7498 0.3998 1
O O8 2 0.0031 0.9736 0.6879 1
O O9 2 0.0314 0.9209 0.1643 1
O O10 2 0.1132 0.7003 0.3851 1
O O11 2 0.1291 0.2657 0.7251 1
O O12 2 0.1334 0.9206 0.9688 1
O O13 2 0.1643 0.4209 0.1330 1
O O14 2 0.1731 0.0274 0.5594 1
O O15 2 0.1974 0.5194 0.6497 1
O O16 2 0.2724 0.6990 0.8885 1
O O17 2 0.2741 0.2647 0.4026 1
O O18 2 0.3110 0.9736 0.3145 1
O O19 2 0.3162 0.4743 0.0027 1
O O20 2 0.3345 0.8280 0.6683 1
O O21 2 0.3395 0.2073 0.6730 1
O O22 2 0.3497 0.5188 0.5479 1
O O23 2 0.3852 0.2002 0.2712 1
O O24 2 0.3856 0.0289 0.8257 1
O O25 2 0.3976 0.7498 0.9981 1
O O26 2 0.3992 0.2491 0.3964 1
O O27 2 0.4044 0.7667 0.1298 1
O O28 2 0.4393 0.0279 0.6131 1
O O29 2 0.4516 0.5187 0.8020 1
] | 0.375 | 0.923 | 0.169 | 0.4335 |
MP | Y6Mg(SiS7)2 | data_[Y6Mg1Si2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.9562]
_cell_length_b [9.9562]
_cell_length_c [5.6204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Y6Mg(SiS7)2]
_chemical_formula_sum '[Y6 Mg1 Si2 S14]'
_cell_volume [482.4872]
_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
[
Y Y0 3 0.0995 0.7893 0.2489 1
Y Y1 3 0.4565 0.0236 0.7521 1
Mg Mg2 1 0.3333 0.6667 0.5130 1
Si Si3 1 0.0000 0.0000 0.6607 1
Si Si4 1 0.6667 0.3333 0.1652 1
S S5 3 0.0826 0.5036 0.2742 1
S S6 3 0.1681 0.7516 0.7573 1
S S7 3 0.2246 0.0778 0.5104 1
S S8 3 0.4420 0.2554 0.0135 1
S S9 1 0.0000 0.0000 0.0363 1
S S10 1 0.6667 0.3333 0.5397 1
] | 2.045 | 0.003 | 0.4601 | 0.0058 |
MP | SrNdScO4 | data_[Sr4Nd4Sc4O16]
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
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.7134]
_cell_length_b [12.3575]
_cell_length_c [5.8769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SrNdScO4]
_chemical_formula_sum '[Sr4 Nd4 Sc4 O16]'
_cell_volume [414.9297]
_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 0.1044 0.4866 1
Nd Nd1 4 0.0000 0.3917 0.5142 1
Sc Sc2 4 0.0000 0.2463 0.0048 1
O O3 8 0.2435 0.2735 0.2607 1
O O4 4 0.0000 0.0835 0.0656 1
O O5 4 0.0000 0.4309 0.9074 1
] | 3.742 | 0.044 | 0.6014 | 0.0492 |
MP | Na3Pb2S3ClO12 | data_[Na6Pb4S6Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.9628]
_cell_length_b [7.1794]
_cell_length_c [10.0175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8181]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3Pb2S3ClO12]
_chemical_formula_sum '[Na6 Pb4 S6 Cl2 O24]'
_cell_volume [621.6617]
_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 0.3395 0.5026 0.6752 1
Na Na1 2 0.2633 0.7500 0.0029 1
Pb Pb2 2 0.0106 0.2500 0.7591 1
Pb Pb3 2 0.2575 0.2500 0.2533 1
S S4 2 0.0331 0.2500 0.4126 1
S S5 2 0.3769 0.2500 0.9646 1
S S6 2 0.4134 0.7500 0.3818 1
Cl Cl7 2 0.0000 0.0000 0.0000 1
O O8 4 0.0832 0.0831 0.3578 1
O O9 4 0.2717 0.0822 0.9154 1
O O10 4 0.3584 0.5826 0.2803 1
O O11 2 0.1234 0.2500 0.5857 1
O O12 2 0.1345 0.7500 0.6451 1
O O13 2 0.3588 0.7500 0.4951 1
O O14 2 0.4117 0.2500 0.5360 1
O O15 2 0.4663 0.2500 0.8824 1
O O16 2 0.4808 0.2500 0.1345 1
] | 4.148 | 0.001 | 0.6267 | 0.0024 |
MP | CoSbS | data_[Co4Sb4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [5.8437]
_cell_length_b [5.8437]
_cell_length_c [5.8437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CoSbS]
_chemical_formula_sum '[Co4 Sb4 S4]'
_cell_volume [199.5513]
_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
[
Co Co0 4 0.0195 0.0195 0.0195 1
Sb Sb1 4 0.1278 0.6278 0.8722 1
S S2 4 0.1225 0.8775 0.3775 1
] | 0.552 | 0.011 | 0.2187 | 0.0164 |
MP | GeO2 | data_[Ge4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [5.0873]
_cell_length_b [5.0873]
_cell_length_c [7.2915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [GeO2]
_chemical_formula_sum '[Ge4 O8]'
_cell_volume [188.7078]
_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
[
Ge Ge0 4 0.1812 0.8188 0.2500 1
O O1 8 0.1567 0.2280 0.7959 1
] | 3.278 | 0.093 | 0.5694 | 0.0879 |
MP | Ba3Fe4P8PbO28 | data_[Ba3Fe4P8Pb1O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5908]
_cell_length_b [8.5349]
_cell_length_c [13.0113]
_cell_angle_alpha [89.5507]
_cell_angle_beta [89.0675]
_cell_angle_gamma [89.9394]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba3Fe4P8PbO28]
_chemical_formula_sum '[Ba3 Fe4 P8 Pb1 O28]'
_cell_volume [620.7509]
_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 0.2197 0.3566 0.2176 1
Ba Ba1 1 0.2806 0.8571 0.2819 1
Ba Ba2 1 0.7799 0.6444 0.7819 1
Fe Fe3 1 0.1852 0.3424 0.8914 1
Fe Fe4 1 0.3157 0.8439 0.6092 1
Fe Fe5 1 0.6851 0.1566 0.3922 1
Fe Fe6 1 0.8129 0.6562 0.1092 1
P P7 1 0.1878 0.1904 0.5178 1
P P8 1 0.2430 0.9556 0.8380 1
P P9 1 0.2567 0.4475 0.6603 1
P P10 1 0.3113 0.6919 0.9833 1
P P11 1 0.6877 0.3086 0.0154 1
P P12 1 0.7433 0.5477 0.3402 1
P P13 1 0.7565 0.0481 0.1601 1
P P14 1 0.8125 0.8086 0.4843 1
Pb Pb15 1 0.7134 0.1510 0.7180 1
O O16 1 0.0088 0.0768 0.1977 1
O O17 1 0.0624 0.3717 0.7307 1
O O18 1 0.0846 0.8315 0.4818 1
O O19 1 0.1905 0.5879 0.9024 1
O O20 1 0.1946 0.6762 0.0909 1
O O21 1 0.2029 0.6223 0.6472 1
O O22 1 0.2370 0.3724 0.5470 1
O O23 1 0.2591 0.8730 0.9509 1
O O24 1 0.2999 0.1749 0.4094 1
O O25 1 0.3112 0.1275 0.8537 1
O O26 1 0.3187 0.0887 0.5981 1
O O27 1 0.4159 0.3324 0.0184 1
O O28 1 0.4337 0.8775 0.7678 1
O O29 1 0.4915 0.5764 0.3018 1
O O30 1 0.5099 0.4142 0.6982 1
O O31 1 0.5662 0.1246 0.2313 1
O O32 1 0.5836 0.6690 0.9818 1
O O33 1 0.6899 0.9128 0.4027 1
O O34 1 0.6956 0.8751 0.1453 1
O O35 1 0.6959 0.8225 0.5914 1
O O36 1 0.7374 0.1272 0.0468 1
O O37 1 0.7629 0.6272 0.4526 1
O O38 1 0.8034 0.3739 0.3554 1
O O39 1 0.8037 0.3250 0.9077 1
O O40 1 0.8109 0.4107 0.0968 1
O O41 1 0.9151 0.1668 0.5231 1
O O42 1 0.9346 0.6230 0.2684 1
O O43 1 0.9886 0.9322 0.8000 1
] | 4.05 | 0.0 | 0.6208 | 0.0 |
MP | KUVO6 | data_[K4U4V4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9325]
_cell_length_b [8.4844]
_cell_length_c [10.5955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KUVO6]
_chemical_formula_sum '[K4 U4 V4 O24]'
_cell_volume [601.8579]
_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 0.4613 0.2322 0.6373 1
U U1 4 0.0107 0.0206 0.8196 1
V V2 4 0.1108 0.6481 0.0552 1
O O3 4 0.0302 0.6552 0.4929 1
O O4 4 0.0365 0.0597 0.6073 1
O O5 4 0.0764 0.7102 0.2157 1
O O6 4 0.2589 0.0190 0.2357 1
O O7 4 0.2794 0.0606 0.8750 1
O O8 4 0.3514 0.6349 0.0681 1
] | 1.981 | 0.0 | 0.453 | 0.0 |
MP | V2NiP2H6O13 | data_[V8Ni4P8H24O52]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4284]
_cell_length_b [9.5208]
_cell_length_c [9.8242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [V2NiP2H6O13]
_chemical_formula_sum '[V8 Ni4 P8 H24 O52]'
_cell_volume [975.4167]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0299 0.7500 0.4116 1
V V1 4 0.1553 0.2500 0.2761 1
Ni Ni2 4 0.2485 0.7500 0.1275 1
P P3 8 0.0951 0.5503 0.6805 1
H H4 8 0.0987 0.5238 0.1129 1
H H5 8 0.1492 0.5678 0.9636 1
H H6 4 0.0603 0.2500 0.0029 1
H H7 4 0.2134 0.2500 0.9834 1
O O8 8 0.0287 0.0955 0.2435 1
O O9 8 0.0974 0.1147 0.6806 1
O O10 8 0.0991 0.6046 0.5340 1
O O11 8 0.1209 0.6035 0.0524 1
O O12 8 0.2132 0.5983 0.7628 1
O O13 4 0.1412 0.2500 0.4491 1
O O14 4 0.1432 0.2500 0.0499 1
O O15 4 0.1532 0.7500 0.3023 1
] | 1.913 | 0.01 | 0.4454 | 0.0152 |
MP | Hg4AsI5 | data_[Hg32As8I40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [12.3895]
_cell_length_b [12.5102]
_cell_length_c [20.5506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Hg4AsI5]
_chemical_formula_sum '[Hg32 As8 I40]'
_cell_volume [3185.2315]
_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
[
Hg Hg0 16 0.1614 0.3957 0.6722 1
Hg Hg1 8 0.0000 0.0531 0.6707 1
Hg Hg2 8 0.0000 0.2345 0.8291 1
As As3 8 0.0000 0.1060 0.2505 1
I I4 16 0.1798 0.1110 0.4174 1
I I5 8 0.0000 0.0727 0.9163 1
I I6 8 0.0000 0.2127 0.5825 1
I I7 8 0.2500 0.1402 0.7500 1
] | 1.327 | 0.011 | 0.3688 | 0.0164 |
MP | TiPb9O11 | data_[Ti1Pb9O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4]
_cell_length_a [9.1765]
_cell_length_b [9.1765]
_cell_length_c [4.7344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [75]
_chemical_formula_structural [TiPb9O11]
_chemical_formula_sum '[Ti1 Pb9 O11]'
_cell_volume [398.6724]
_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
[
Ti Ti0 1 0.5000 0.5000 0.0076 1
Pb Pb1 4 0.0985 0.3020 0.7585 1
Pb Pb2 4 0.2016 0.5998 0.2546 1
Pb Pb3 1 0.0000 0.0000 0.2424 1
O O4 4 0.1067 0.8023 0.0029 1
O O5 4 0.3050 0.4046 0.9786 1
O O6 2 0.0000 0.5000 0.0115 1
O O7 1 0.5000 0.5000 0.3793 1
] | 2.017 | 0.065 | 0.457 | 0.0667 |
MP | Sm2MnSb3 | data_[Sm2Mn1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.2428]
_cell_length_b [9.2428]
_cell_length_c [40.1791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sm2MnSb3]
_chemical_formula_sum '[Sm2 Mn1 Sb3]'
_cell_volume [3432.4761]
_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
[
Sm Sm0 2 0.5000 0.5000 0.2427 1
Mn Mn1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3093 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.082 | 3.249 | 0.0553 | 0.8182 |
MP | WBr2 | data_[W24Br48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.0289]
_cell_length_b [12.1177]
_cell_length_c [12.1224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [WBr2]
_chemical_formula_sum '[W24 Br48]'
_cell_volume [2354.5781]
_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
[
W W0 8 0.0000 0.0698 0.8619 1
W W1 8 0.0000 0.1382 0.0697 1
W W2 8 0.1173 0.0000 0.0000 1
Br Br3 16 0.1163 0.4309 0.7082 1
Br Br4 16 0.1164 0.2083 0.9309 1
Br Br5 8 0.0000 0.1559 0.6558 1
Br Br6 8 0.2217 0.0000 0.5000 1
] | 2.443 | 0.0 | 0.5003 | 0.0 |
MP | Cs3BiO3 | data_[Cs12Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.4458]
_cell_length_b [9.4458]
_cell_length_c [9.4458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Cs3BiO3]
_chemical_formula_sum '[Cs12 Bi4 O12]'
_cell_volume [842.7783]
_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 0.0277 0.0277 0.0277 1
Cs Cs1 4 0.0310 0.9690 0.4690 1
Cs Cs2 4 0.2355 0.2645 0.7355 1
Bi Bi3 4 0.2446 0.7446 0.7554 1
O O4 12 0.0366 0.2547 0.2944 1
] | 3.048 | 0.0 | 0.552 | 0.0 |
MP | Li2CuPO4 | data_[Li4Cu2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.0573]
_cell_length_b [5.4177]
_cell_length_c [7.9821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.3144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2CuPO4]
_chemical_formula_sum '[Li4 Cu2 P2 O8]'
_cell_volume [169.2034]
_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 0.5013 0.1520 0.0001 1
Li Li1 2 0.7532 0.3286 0.7530 1
Cu Cu2 2 0.2537 0.3440 0.2448 1
P P3 2 0.0047 0.1705 0.5001 1
O O4 2 0.0995 0.2966 0.7086 1
O O5 2 0.3219 0.1699 0.5097 1
O O6 2 0.7082 0.3143 0.2925 1
O O7 2 0.8863 0.0988 0.9899 1
] | 1.602 | 0.064 | 0.4073 | 0.0659 |
MP | H13S2N3O8 | data_[H52S8N12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
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/c]
_cell_length_a [10.3215]
_cell_length_b [5.8990]
_cell_length_c [17.3331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4991]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H13S2N3O8]
_chemical_formula_sum '[H52 S8 N12 O32]'
_cell_volume [960.3280]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0358 0.3543 0.7132 1
H H1 4 0.0811 0.4446 0.2907 1
H H2 4 0.1419 0.4242 0.4874 1
H H3 4 0.1498 0.3632 0.5840 1
H H4 4 0.1871 0.0474 0.4245 1
H H5 4 0.1903 0.3674 0.0640 1
H H6 4 0.2666 0.2894 0.2538 1
H H7 4 0.2869 0.1863 0.9243 1
H H8 4 0.3026 0.4164 0.5716 1
H H9 4 0.3262 0.0388 0.0136 1
H H10 4 0.3583 0.0778 0.4341 1
H H11 4 0.4134 0.0585 0.2141 1
H H12 4 0.4773 0.1428 0.7917 1
S S13 4 0.1044 0.0417 0.1428 1
S S14 4 0.4063 0.4692 0.3672 1
N N15 4 0.1958 0.4601 0.5510 1
N N16 4 0.2893 0.0241 0.9489 1
N N17 2 0.0000 0.4556 0.7500 1
N N18 2 0.5000 0.0401 0.7500 1
O O19 4 0.0230 0.1908 0.3960 1
O O20 4 0.0612 0.2014 0.6318 1
O O21 4 0.1774 0.0929 0.2366 1
O O22 4 0.2077 0.0874 0.1046 1
O O23 4 0.2902 0.4745 0.8928 1
O O24 4 0.3366 0.4325 0.2685 1
O O25 4 0.4786 0.2571 0.4066 1
O O26 4 0.4942 0.3401 0.6199 1
] | 5.176 | 0.0 | 0.6818 | 0.0 |
MP | La3C2I3 | data_[La48C32I48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [12.1544]
_cell_length_b [17.9175]
_cell_length_c [17.8820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [La3C2I3]
_chemical_formula_sum '[La48 C32 I48]'
_cell_volume [3894.2685]
_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
[
La La0 8 0.0255 0.1313 0.9996 1
La La1 8 0.0305 0.3539 0.5207 1
La La2 8 0.2190 0.2289 0.8967 1
La La3 8 0.2222 0.2484 0.6188 1
La La4 8 0.2449 0.0142 0.0994 1
La La5 4 0.0000 0.1688 0.7500 1
La La6 4 0.0000 0.3689 0.7500 1
C C7 8 0.0027 0.2778 0.6501 1
C C8 8 0.0032 0.2219 0.9041 1
C C9 8 0.2451 0.0982 0.9765 1
C C10 8 0.2468 0.3441 0.5287 1
I I11 8 0.0029 0.2569 0.3673 1
I I12 8 0.0094 0.4918 0.1191 1
I I13 8 0.0169 0.0036 0.6326 1
I I14 8 0.2309 0.1321 0.2568 1
I I15 8 0.2439 0.3856 0.2543 1
I I16 8 0.2465 0.3833 0.9939 1
] | 0.033 | 0.0 | 0.0272 | 0.0 |
MP | BaUI6 | data_[Ba4U4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.3589]
_cell_length_b [14.5854]
_cell_length_c [15.3545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BaUI6]
_chemical_formula_sum '[Ba4 U4 I24]'
_cell_volume [1835.8887]
_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 0.2481 0.4176 0.9967 1
U U1 4 0.2464 0.0869 0.9990 1
I I2 4 0.0841 0.4153 0.6153 1
I I3 4 0.1426 0.9421 0.1177 1
I I4 4 0.1564 0.2326 0.1214 1
I I5 4 0.3417 0.2302 0.8752 1
I I6 4 0.3458 0.0612 0.3824 1
I I7 4 0.4050 0.4055 0.3871 1
] | 0.2 | 0.0 | 0.1082 | 0.0 |
MP | Mg2Mn3O8 | data_[Mg4Mn6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0837]
_cell_length_b [5.7850]
_cell_length_c [4.9440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2Mn3O8]
_chemical_formula_sum '[Mg4 Mn6 O16]'
_cell_volume [278.2138]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2153 0.5000 0.6220 1
Mn Mn1 4 0.0000 0.2576 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
O O3 8 0.1151 0.2262 0.3806 1
O O4 4 0.1024 0.0000 0.8873 1
O O5 4 0.1057 0.5000 0.9108 1
] | 1.484 | 0.001 | 0.3914 | 0.0024 |
MP | NaEr(PS3)2 | data_[Na2Er2P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9997]
_cell_length_b [7.1835]
_cell_length_c [9.1767]
_cell_angle_alpha [86.5502]
_cell_angle_beta [87.9548]
_cell_angle_gamma [87.7173]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaEr(PS3)2]
_chemical_formula_sum '[Na2 Er2 P4 S12]'
_cell_volume [459.9699]
_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 0.4717 0.3972 0.2790 1
Er Er1 2 0.0216 0.8820 0.2523 1
P P2 2 0.0652 0.6070 0.5648 1
P P3 2 0.3505 0.9618 0.9728 1
S S4 2 0.1278 0.4756 0.7590 1
S S5 2 0.1408 0.1814 0.4381 1
S S6 2 0.1652 0.1629 0.0495 1
S S7 2 0.2904 0.7016 0.4388 1
S S8 2 0.2990 0.7122 0.0758 1
S S9 2 0.3478 0.9674 0.7511 1
] | 2.545 | 0.0 | 0.5097 | 0.0 |
MP | NaNbO3 | data_[Na4Nb4O12]
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 [Pnma]
_cell_length_a [5.6115]
_cell_length_b [7.9095]
_cell_length_c [5.5628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaNbO3]
_chemical_formula_sum '[Na4 Nb4 O12]'
_cell_volume [246.9021]
_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 0.0156 0.7500 0.5008 1
Nb Nb1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2148 0.0326 0.2864 1
O O3 4 0.0114 0.2500 0.9363 1
] | 1.865 | 0.025 | 0.4398 | 0.0315 |
MP | AsCl3O | data_[As4Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
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 [8.5124]
_cell_length_b [6.7011]
_cell_length_c [10.9270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsCl3O]
_chemical_formula_sum '[As4 Cl12 O4]'
_cell_volume [578.6861]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.3451 0.0548 0.5090 1
Cl Cl1 4 0.1356 0.5690 0.8455 1
Cl Cl2 4 0.2182 0.1547 0.0050 1
Cl Cl3 4 0.3413 0.5355 0.1974 1
O O4 4 0.4789 0.6770 0.0068 1
] | 2.528 | 0.0 | 0.5081 | 0.0 |
MP | Tb2MgTiO6 | data_[Tb4Mg2Ti2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3563]
_cell_length_b [5.6512]
_cell_length_c [9.3762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tb2MgTiO6]
_chemical_formula_sum '[Tb4 Mg2 Ti2 O12]'
_cell_volume [234.1500]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.2715 0.5649 0.2531 1
Mg Mg1 2 0.5000 0.0000 0.5000 1
Ti Ti2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1305 0.5423 0.7428 1
O O4 4 0.2509 0.2067 0.5627 1
O O5 4 0.3513 0.6899 0.5535 1
] | 3.231 | 0.016 | 0.5659 | 0.0221 |
MP | Ba2LaUO6 | data_[Ba8La4U4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0265]
_cell_length_b [9.0265]
_cell_length_c [9.0265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2LaUO6]
_chemical_formula_sum '[Ba8 La4 U4 O24]'
_cell_volume [735.4546]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
La La1 4 0.0000 0.0000 0.5000 1
U U2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2382 1
] | 0.85 | 0.002 | 0.2862 | 0.0042 |
MP | Li2YIn | data_[Li4Y2In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.8818]
_cell_length_b [11.8968]
_cell_length_c [16.8457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2YIn]
_chemical_formula_sum '[Li4 Y2 In2]'
_cell_volume [2381.2313]
_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 0.2389 0.5000 0.5000 1
Y Y1 2 0.0000 0.0000 0.0000 1
In In2 2 0.0000 0.5000 0.5000 1
] | 0.047 | 2.003 | 0.0359 | 0.657 |
MP | Ti2O3 | data_[Ti8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8804]
_cell_length_b [2.8550]
_cell_length_c [8.2083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ti2O3]
_chemical_formula_sum '[Ti8 O12]'
_cell_volume [184.6741]
_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 0.0299 0.2500 0.3160 1
Ti Ti1 4 0.1959 0.2500 0.9817 1
O O2 4 0.0568 0.7500 0.1251 1
O O3 4 0.1208 0.2500 0.5533 1
O O4 4 0.2080 0.7500 0.8107 1
] | 0.116 | 0.002 | 0.0721 | 0.0042 |
MP | CsHgF3 | data_[Cs1Hg1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6752]
_cell_length_b [4.6752]
_cell_length_c [4.6752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsHgF3]
_chemical_formula_sum '[Cs1 Hg1 F3]'
_cell_volume [102.1892]
_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
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Hg Hg1 1 0.5000 0.5000 0.5000 1
F F2 3 0.0000 0.5000 0.5000 1
] | 0.723 | 0.0 | 0.2594 | 0.0 |
MP | Pr2Mn3Sb3O14 | data_[Pr4Mn6Sb6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5414]
_cell_length_b [7.4523]
_cell_length_c [7.3933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2Mn3Sb3O14]
_chemical_formula_sum '[Pr4 Mn6 Sb6 O28]'
_cell_volume [569.9479]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.2500 0.2500 0.0000 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
Mn Mn3 2 0.0000 0.5000 0.5000 1
Sb Sb4 4 0.2500 0.2500 0.5000 1
Sb Sb5 2 0.0000 0.5000 0.0000 1
O O6 8 0.1240 0.2974 0.1769 1
O O7 8 0.1262 0.3016 0.5807 1
O O8 4 0.0874 0.5000 0.8491 1
O O9 4 0.1063 0.0000 0.8587 1
O O10 4 0.1747 0.0000 0.4300 1
] | 1.059 | 0.017 | 0.3254 | 0.0232 |
MP | CdSb | data_[Cd8Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.5997]
_cell_length_b [8.4270]
_cell_length_c [8.7476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CdSb]
_chemical_formula_sum '[Cd8 Sb8]'
_cell_volume [486.4986]
_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
[
Cd Cd0 8 0.0465 0.6213 0.8670 1
Sb Sb1 8 0.1387 0.0730 0.1037 1
] | 0.02 | 0.0 | 0.0183 | 0.0 |
MP | Y2O3 | data_[Y16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.8239]
_cell_length_b [5.9934]
_cell_length_c [16.8412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Y2O3]
_chemical_formula_sum '[Y16 O24]'
_cell_volume [587.8417]
_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
[
Y Y0 8 0.0001 0.2111 0.0701 1
Y Y1 8 0.0034 0.2346 0.8182 1
O O2 8 0.1427 0.1315 0.2005 1
O O3 8 0.1443 0.6537 0.5529 1
O O4 8 0.2070 0.5133 0.8752 1
] | 4.557 | 0.058 | 0.65 | 0.061 |
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