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 | LiNiPO4 | data_[Li4Ni4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.9309]
_cell_length_b [5.2296]
_cell_length_c [8.4775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5774]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li4 Ni4 P4 O16]'
_cell_volume [340.2907]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3559 0.1766 0.3831 1
Li Li1 2 0.8740 0.3394 0.7086 1
Ni Ni2 2 0.4896 0.3230 0.7668 1
Ni Ni3 2 0.9536 0.1675 0.0522 1
P P4 2 0.2534 0.3223 0.0116 1
P P5 2 0.7411 0.1778 0.3353 1
O O6 2 0.0713 0.3200 0.8880 1
O O7 2 0.2165 0.1822 0.1618 1
O O8 2 0.3206 0.4010 0.5581 1
O O9 2 0.3897 0.1809 0.9400 1
O O10 2 0.5731 0.3228 0.3410 1
O O11 2 0.7081 0.1180 0.8054 1
O O12 2 0.8152 0.2930 0.1984 1
O O13 2 0.8770 0.1929 0.5034 1
] | 3.343 | 0.072 | 0.5741 | 0.0722 |
MP | BaSrPdF6 | data_[Ba4Sr4Pd4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [6.0659]
_cell_length_b [6.0935]
_cell_length_c [17.1627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [BaSrPdF6]
_chemical_formula_sum '[Ba4 Sr4 Pd4 F24]'
_cell_volume [634.3760]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.1639 1
Sr Sr1 4 0.0000 0.0000 0.8397 1
Pd Pd2 4 0.0000 0.0000 0.4959 1
F F3 8 0.1589 0.1621 0.5809 1
F F4 8 0.1612 0.1674 0.4125 1
F F5 8 0.2472 0.2541 0.7569 1
] | 1.464 | 0.016 | 0.3887 | 0.0221 |
MP | Na5V7O14 | data_[Na5V7O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2007]
_cell_length_b [7.2668]
_cell_length_c [8.3924]
_cell_angle_alpha [90.5962]
_cell_angle_beta [102.6611]
_cell_angle_gamma [98.1734]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na5V7O14]
_chemical_formula_sum '[Na5 V7 O14]'
_cell_volume [306.0273]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0779 0.6549 0.6516 1
Na Na1 2 0.2148 0.9325 0.9321 1
Na Na2 1 0.5000 0.5000 0.5000 1
V V3 2 0.1470 0.7872 0.2878 1
V V4 2 0.2857 0.0733 0.5687 1
V V5 2 0.4240 0.3592 0.8537 1
V V6 1 0.0000 0.5000 0.0000 1
O O7 2 0.0321 0.0392 0.3505 1
O O8 2 0.0978 0.2482 0.9371 1
O O9 2 0.1793 0.3309 0.6257 1
O O10 2 0.2434 0.5343 0.2254 1
O O11 2 0.3025 0.6096 0.9227 1
O O12 2 0.3946 0.8203 0.5117 1
O O13 2 0.4829 0.8958 0.2065 1
] | 0.221 | 0.028 | 0.1163 | 0.0345 |
MP | PH4SNO2 | data_[P12H48S12N12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
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 [Pnma]
_cell_length_a [12.4583]
_cell_length_b [12.8695]
_cell_length_c [8.2976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PH4SNO2]
_chemical_formula_sum '[P12 H48 S12 N12 O24]'
_cell_volume [1330.3670]
_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 0.1202 0.6347 0.8396 1
P P1 4 0.0278 0.2500 0.9343 1
H H2 8 0.0631 0.1843 0.4111 1
H H3 8 0.1061 0.5856 0.2870 1
H H4 8 0.2031 0.0044 0.3314 1
H H5 8 0.2107 0.5698 0.1612 1
H H6 8 0.2309 0.6235 0.3449 1
H H7 4 0.0610 0.2500 0.5882 1
H H8 4 0.1744 0.2500 0.4664 1
S S9 8 0.0702 0.5377 0.6743 1
S S10 4 0.1821 0.2500 0.9882 1
N N11 8 0.1867 0.5682 0.2809 1
N N12 4 0.0916 0.2500 0.4691 1
O O13 8 0.0273 0.6505 0.9760 1
O O14 8 0.2250 0.6139 0.9265 1
O O15 4 0.0103 0.7500 0.2379 1
O O16 4 0.1226 0.7500 0.7567 1
] | 4.484 | 0.0 | 0.646 | 0.0 |
MP | Ba(HO)2 | data_[Ba8H16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8157]
_cell_length_b [7.9173]
_cell_length_c [11.2494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba(HO)2]
_chemical_formula_sum '[Ba8 H16 O16]'
_cell_volume [510.5391]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0361 0.0467 0.3164 1
Ba Ba1 4 0.3544 0.6461 0.6058 1
H H2 4 0.1865 0.2247 0.6188 1
H H3 4 0.2008 0.1515 0.9782 1
H H4 4 0.4309 0.0486 0.6182 1
H H5 4 0.4639 0.7378 0.4137 1
O O6 4 0.1162 0.1619 0.1047 1
O O7 4 0.2658 0.1411 0.9176 1
O O8 4 0.2993 0.5007 0.1195 1
O O9 4 0.3158 0.7068 0.8431 1
] | 4.577 | 0.0 | 0.6511 | 0.0 |
MP | K2TeOF4 | data_[K8Te4O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.4377]
_cell_length_b [14.2951]
_cell_length_c [6.7210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2TeOF4]
_chemical_formula_sum '[K8 Te4 O4 F16]'
_cell_volume [618.5201]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2495 0.2500 1
K K1 4 0.0000 0.4270 0.7500 1
Te Te2 4 0.0000 0.1100 0.7500 1
O O3 4 0.0000 0.2372 0.7500 1
F F4 16 0.2353 0.1123 0.5326 1
] | 4.888 | 0.005 | 0.6675 | 0.0088 |
MP | Ag16HgAs4S15 | data_[Ag128Hg8As32S120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [26.4295]
_cell_length_b [15.3093]
_cell_length_c [15.9571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ag16HgAs4S15]
_chemical_formula_sum '[Ag128 Hg8 As32 S120]'
_cell_volume [6455.9363]
_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
[
Ag Ag0 4 0.0153 0.1310 0.7988 1
Ag Ag1 4 0.0167 0.6318 0.8073 1
Ag Ag2 4 0.0279 0.2890 0.4136 1
Ag Ag3 4 0.0304 0.7871 0.4134 1
Ag Ag4 4 0.0474 0.0228 0.4052 1
Ag Ag5 4 0.0489 0.5252 0.4047 1
Ag Ag6 4 0.0654 0.8202 0.0011 1
Ag Ag7 4 0.0742 0.3224 0.0022 1
Ag Ag8 4 0.0763 0.3689 0.5855 1
Ag Ag9 4 0.0770 0.8740 0.5875 1
Ag Ag10 4 0.1159 0.5340 0.8040 1
Ag Ag11 4 0.1161 0.0371 0.8073 1
Ag Ag12 4 0.1164 0.2338 0.7944 1
Ag Ag13 4 0.1177 0.7391 0.7898 1
Ag Ag14 4 0.1310 0.7763 0.2145 1
Ag Ag15 4 0.1321 0.2790 0.2083 1
Ag Ag16 4 0.1355 0.9774 0.1931 1
Ag Ag17 4 0.1356 0.4786 0.1967 1
Ag Ag18 4 0.1686 0.1507 0.4114 1
Ag Ag19 4 0.1777 0.6509 0.4147 1
Ag Ag20 4 0.1809 0.7038 0.0001 1
Ag Ag21 4 0.1821 0.1989 0.9983 1
Ag Ag22 4 0.2017 0.5118 0.5941 1
Ag Ag23 4 0.2037 0.9953 0.5984 1
Ag Ag24 4 0.2178 0.7313 0.5860 1
Ag Ag25 4 0.2207 0.2425 0.5846 1
Ag Ag26 4 0.2340 0.8849 0.1969 1
Ag Ag27 4 0.2356 0.3857 0.1983 1
Ag Ag28 4 0.2491 0.3522 0.0015 1
Ag Ag29 4 0.2497 0.0428 0.0012 1
Ag Ag30 2 0.0000 0.1848 0.0000 1
Ag Ag31 2 0.0000 0.4710 0.0000 1
Ag Ag32 2 0.0000 0.6611 0.0000 1
Ag Ag33 2 0.0000 0.9917 0.0000 1
Hg Hg34 4 0.1242 0.0082 0.9994 1
Hg Hg35 4 0.1270 0.5138 0.9987 1
As As36 4 0.0004 0.3769 0.2112 1
As As37 4 0.0006 0.8799 0.2111 1
As As38 4 0.0793 0.6307 0.5756 1
As As39 4 0.0849 0.1296 0.5751 1
As As40 4 0.1673 0.3923 0.4259 1
As As41 4 0.1691 0.8965 0.4251 1
As As42 4 0.2492 0.6423 0.7882 1
As As43 4 0.2493 0.6413 0.2117 1
S S44 4 0.0064 0.6484 0.6494 1
S S45 4 0.0090 0.1469 0.6409 1
S S46 4 0.0355 0.9975 0.1454 1
S S47 4 0.0356 0.4930 0.1441 1
S S48 4 0.0398 0.2653 0.1432 1
S S49 4 0.0411 0.7693 0.1441 1
S S50 4 0.0763 0.8755 0.8555 1
S S51 4 0.0771 0.3757 0.8533 1
S S52 4 0.0860 0.1384 0.9347 1
S S53 4 0.0860 0.6412 0.9335 1
S S54 4 0.1140 0.5157 0.6471 1
S S55 4 0.1164 0.0152 0.6515 1
S S56 4 0.1212 0.2823 0.3652 1
S S57 4 0.1255 0.7427 0.6331 1
S S58 4 0.1256 0.7801 0.3711 1
S S59 4 0.1273 0.2426 0.6367 1
S S60 4 0.1335 0.0063 0.3476 1
S S61 4 0.1365 0.5089 0.3515 1
S S62 4 0.1633 0.3837 0.0662 1
S S63 4 0.1649 0.8808 0.0654 1
S S64 4 0.1723 0.6447 0.1456 1
S S65 4 0.1738 0.1440 0.1448 1
S S66 4 0.2087 0.7526 0.8562 1
S S67 4 0.2098 0.2516 0.8557 1
S S68 4 0.2147 0.5247 0.8543 1
S S69 4 0.2163 0.0241 0.8558 1
S S70 4 0.2415 0.3707 0.3563 1
S S71 4 0.2437 0.8823 0.3559 1
S S72 4 0.2443 0.1068 0.5006 1
S S73 2 0.0000 0.4214 0.5000 1
S S74 2 0.0000 0.9166 0.5000 1
] | 1.101 | 0.006 | 0.3327 | 0.0101 |
MP | K4HfC8O21 | data_[K16Hf4C32O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
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 [10.8985]
_cell_length_b [12.1880]
_cell_length_c [15.9027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2354]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4HfC8O21]
_chemical_formula_sum '[K16 Hf4 C32 O84]'
_cell_volume [2106.5865]
_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 0.0202 0.2385 0.5140 1
K K1 4 0.1048 0.1471 0.7599 1
K K2 4 0.3955 0.1515 0.9217 1
K K3 4 0.4803 0.5565 0.1978 1
Hf Hf4 4 0.2394 0.6499 0.8258 1
C C5 4 0.0574 0.0263 0.3791 1
C C6 4 0.1174 0.6227 0.3182 1
C C7 4 0.1743 0.6110 0.6356 1
C C8 4 0.1756 0.0908 0.3615 1
C C9 4 0.2552 0.6009 0.3082 1
C C10 4 0.3137 0.5845 0.6464 1
C C11 4 0.3467 0.6765 0.0086 1
C C12 4 0.4597 0.6430 0.9581 1
O O13 4 0.0341 0.5715 0.0954 1
O O14 4 0.0397 0.5493 0.3096 1
O O15 4 0.0672 0.5781 0.8633 1
O O16 4 0.0951 0.7246 0.3348 1
O O17 4 0.1124 0.5973 0.5678 1
O O18 4 0.1336 0.6494 0.7040 1
O O19 4 0.1829 0.1919 0.3718 1
O O20 4 0.1908 0.0552 0.0008 1
O O21 4 0.2363 0.1891 0.1625 1
O O22 4 0.2463 0.6823 0.9604 1
O O23 4 0.2611 0.0285 0.3352 1
O O24 4 0.2635 0.1043 0.5872 1
O O25 4 0.2960 0.5059 0.3027 1
O O26 4 0.3199 0.6896 0.3041 1
O O27 4 0.3291 0.2239 0.2040 1
O O28 4 0.3600 0.6949 0.0853 1
O O29 4 0.3618 0.6013 0.7212 1
O O30 4 0.3676 0.5518 0.5839 1
O O31 4 0.4314 0.6264 0.8795 1
O O32 4 0.4363 0.1359 0.5034 1
O O33 4 0.4612 0.1073 0.0986 1
] | 0.671 | 0.796 | 0.2477 | 0.3968 |
MP | NaLuP2H2CO7 | data_[Na2Lu2P4H4C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Lu 1.2700 1.7500 1.0010
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6871]
_cell_length_b [6.8876]
_cell_length_c [8.7213]
_cell_angle_alpha [103.2556]
_cell_angle_beta [99.2150]
_cell_angle_gamma [104.6144]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaLuP2H2CO7]
_chemical_formula_sum '[Na2 Lu2 P4 H4 C2 O14]'
_cell_volume [368.0618]
_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 0.4610 0.6928 0.5537 1
Lu Lu1 2 0.1779 0.3673 0.7351 1
P P2 2 0.0252 0.8078 0.6907 1
P P3 2 0.2600 0.5044 0.1664 1
H H4 2 0.0234 0.8081 0.9620 1
H H5 2 0.2066 0.1372 0.1269 1
C C6 2 0.1040 0.2381 0.1477 1
O O7 2 0.1318 0.0442 0.7317 1
O O8 2 0.1505 0.2746 0.4681 1
O O9 2 0.1530 0.6568 0.2544 1
O O10 2 0.1871 0.6826 0.6882 1
O O11 2 0.2681 0.5161 0.9950 1
O O12 2 0.4817 0.5405 0.2756 1
O O13 1 0.5000 0.0000 0.0000 1
O O14 1 0.5000 0.0000 0.5000 1
] | 0.175 | 0.443 | 0.0981 | 0.2729 |
MP | BaFeBP2O9 | data_[Ba2Fe2B2P4O18]
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
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3547]
_cell_length_b [8.1736]
_cell_length_c [8.2362]
_cell_angle_alpha [88.5339]
_cell_angle_beta [87.7011]
_cell_angle_gamma [80.0213]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaFeBP2O9]
_chemical_formula_sum '[Ba2 Fe2 B2 P4 O18]'
_cell_volume [354.6734]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2757 0.8705 0.6894 1
Fe Fe1 2 0.2736 0.7891 0.1935 1
B B2 2 0.1201 0.4572 0.2566 1
P P3 2 0.2052 0.3031 0.5729 1
P P4 2 0.2228 0.1821 0.0571 1
O O5 2 0.0103 0.8019 0.4172 1
O O6 2 0.0521 0.3376 0.1378 1
O O7 2 0.0789 0.1375 0.9125 1
O O8 2 0.1351 0.4671 0.6690 1
O O9 2 0.2465 0.0464 0.1960 1
O O10 2 0.2690 0.5662 0.1917 1
O O11 2 0.2692 0.3484 0.3918 1
O O12 2 0.4547 0.1964 0.6308 1
O O13 2 0.4930 0.2114 0.0096 1
] | 1.789 | 0.039 | 0.4308 | 0.0447 |
MP | AlB7Pd15 | data_[Al16B112Pd240]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [16.6321]
_cell_length_b [16.6321]
_cell_length_c [16.6321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [AlB7Pd15]
_chemical_formula_sum '[Al16 B112 Pd240]'
_cell_volume [4600.9001]
_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
[
Al Al0 16 0.0000 0.0000 0.0000 1
B B1 48 0.0000 0.2500 0.2630 1
B B2 48 0.1190 0.1310 0.6250 1
B B3 16 0.1250 0.1250 0.1250 1
Pd Pd4 96 0.0008 0.1471 0.0773 1
Pd Pd5 96 0.0048 0.1426 0.9120 1
Pd Pd6 48 0.0056 0.1250 0.2444 1
] | 0.008 | 0.079 | 0.0088 | 0.0775 |
MP | Co3(OF2)2 | data_[Co12O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.6286]
_cell_length_b [6.6078]
_cell_length_c [9.3838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Co3(OF2)2]
_chemical_formula_sum '[Co12 O8 F16]'
_cell_volume [411.0031]
_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 0.0007 0.5254 0.6722 1
Co Co1 4 0.0370 0.9930 0.8270 1
Co Co2 2 0.0000 0.4919 0.0000 1
Co Co3 2 0.0000 0.9828 0.5000 1
O O4 4 0.0048 0.7995 0.6659 1
O O5 4 0.1922 0.4965 0.1669 1
F F6 4 0.0059 0.2061 0.6658 1
F F7 4 0.1919 0.5020 0.4993 1
F F8 4 0.2164 0.4967 0.8297 1
F F9 2 0.0000 0.1852 0.0000 1
F F10 2 0.0000 0.8018 0.0000 1
] | 0.472 | 0.111 | 0.1974 | 0.1005 |
MP | NiH12(BrO7)2 | data_[Ni1H12Br2O14]
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
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0531]
_cell_length_b [8.1441]
_cell_length_c [8.2260]
_cell_angle_alpha [60.9060]
_cell_angle_beta [89.6303]
_cell_angle_gamma [89.2349]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH12(BrO7)2]
_chemical_formula_sum '[Ni1 H12 Br2 O14]'
_cell_volume [354.3141]
_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
[
Ni Ni0 1 0.5000 0.0000 0.0000 1
H H1 2 0.2665 0.7071 0.0041 1
H H2 2 0.2703 0.2909 0.7031 1
H H3 2 0.2760 0.0026 0.2945 1
H H4 2 0.3158 0.4460 0.4950 1
H H5 2 0.3218 0.4965 0.0559 1
H H6 2 0.3272 0.0571 0.4507 1
Br Br7 2 0.0620 0.6764 0.6657 1
O O8 2 0.2190 0.3398 0.3296 1
O O9 2 0.2721 0.1092 0.0628 1
O O10 2 0.2741 0.8341 0.1129 1
O O11 2 0.2782 0.0587 0.8293 1
O O12 2 0.3134 0.4263 0.6228 1
O O13 2 0.3138 0.6248 0.9500 1
O O14 2 0.3162 0.9488 0.4295 1
] | 0.106 | 0.356 | 0.0673 | 0.2352 |
MP | AgH12C4S5N | data_[Ag4H48C16S20N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.0447]
_cell_length_b [18.6365]
_cell_length_c [7.2198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9891]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [AgH12C4S5N]
_chemical_formula_sum '[Ag4 H48 C16 S20 N4]'
_cell_volume [1246.4834]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.1972 0.0220 0.2749 1
H H1 4 0.0139 0.1396 0.8205 1
H H2 4 0.0941 0.3312 0.1882 1
H H3 4 0.1307 0.6665 0.3865 1
H H4 4 0.1551 0.5581 0.5856 1
H H5 4 0.2266 0.2607 0.3204 1
H H6 4 0.2453 0.6586 0.9689 1
H H7 4 0.2637 0.2630 0.0168 1
H H8 4 0.3074 0.5464 0.8654 1
H H9 4 0.3095 0.3461 0.9427 1
H H10 4 0.3345 0.5451 0.6425 1
H H11 4 0.4673 0.2778 0.3940 1
H H12 4 0.4876 0.3588 0.5453 1
C C13 4 0.2087 0.3187 0.3063 1
C C14 4 0.2457 0.6789 0.5002 1
C C15 4 0.2707 0.4316 0.2024 1
C C16 4 0.4526 0.3362 0.3830 1
S S17 4 0.0583 0.9337 0.9445 1
S S18 4 0.1494 0.1642 0.5894 1
S S19 4 0.3521 0.1205 0.2554 1
S S20 4 0.3689 0.8502 0.3024 1
S S21 4 0.4023 0.0770 0.0435 1
N N22 4 0.2946 0.6481 0.7234 1
] | 1.824 | 0.083 | 0.435 | 0.0805 |
MP | Ca8Ti3Mn5O21 | data_[Ca32Ti12Mn20O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.1218]
_cell_length_b [11.1502]
_cell_length_c [15.4645]
_cell_angle_alpha [90.4367]
_cell_angle_beta [90.0437]
_cell_angle_gamma [91.3431]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca8Ti3Mn5O21]
_chemical_formula_sum '[Ca32 Ti12 Mn20 O84]'
_cell_volume [1917.1716]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0011 0.9946 0.6181 1
Ca Ca1 1 0.0079 0.9635 0.3871 1
Ca Ca2 1 0.0241 0.9785 0.1187 1
Ca Ca3 1 0.2174 0.2235 0.1213 1
Ca Ca4 1 0.2254 0.2437 0.3906 1
Ca Ca5 1 0.2416 0.7420 0.8618 1
Ca Ca6 1 0.2517 0.7460 0.3754 1
Ca Ca7 1 0.2521 0.7658 0.1212 1
Ca Ca8 1 0.2564 0.7685 0.6128 1
Ca Ca9 1 0.2736 0.2447 0.6184 1
Ca Ca10 1 0.2755 0.2413 0.8810 1
Ca Ca11 1 0.4823 0.5396 0.1200 1
Ca Ca12 1 0.5002 0.4894 0.8636 1
Ca Ca13 1 0.5100 0.9563 0.3862 1
Ca Ca14 1 0.5133 0.5335 0.6274 1
Ca Ca15 1 0.5153 0.9650 0.8685 1
Ca Ca16 1 0.5233 0.4873 0.3761 1
Ca Ca17 1 0.5264 0.9969 0.6196 1
Ca Ca18 1 0.5315 0.9746 0.1226 1
Ca Ca19 1 0.7188 0.2632 0.6254 1
Ca Ca20 1 0.7202 0.2297 0.8633 1
Ca Ca21 1 0.7331 0.2289 0.1152 1
Ca Ca22 1 0.7369 0.7179 0.8649 1
Ca Ca23 1 0.7520 0.7712 0.6255 1
Ca Ca24 1 0.7539 0.7651 0.1273 1
Ca Ca25 1 0.7597 0.2330 0.4033 1
Ca Ca26 1 0.7623 0.7246 0.3886 1
Ca Ca27 1 0.9719 0.5446 0.6217 1
Ca Ca28 1 0.9752 0.5355 0.8579 1
Ca Ca29 1 0.9865 0.5406 0.1242 1
Ca Ca30 1 0.9878 0.5095 0.3888 1
Ca Ca31 1 0.9972 0.9565 0.8784 1
Ti Ti32 1 0.0070 0.2532 0.5217 1
Ti Ti33 1 0.0193 0.2413 0.9734 1
Ti Ti34 1 0.2589 0.0021 0.4989 1
Ti Ti35 1 0.2657 0.9886 0.9949 1
Ti Ti36 1 0.2717 0.9994 0.7470 1
Ti Ti37 1 0.2719 0.9883 0.2519 1
Ti Ti38 1 0.4403 0.2555 0.2390 1
Ti Ti39 1 0.5075 0.2326 0.0028 1
Ti Ti40 1 0.7574 0.9828 0.9940 1
Ti Ti41 1 0.7772 0.9943 0.2576 1
Ti Ti42 1 0.9387 0.2637 0.2451 1
Ti Ti43 1 0.9790 0.2649 0.7433 1
Mn Mn44 1 0.0046 0.7513 0.5021 1
Mn Mn45 1 0.0078 0.7453 0.2505 1
Mn Mn46 1 0.2234 0.5013 0.9891 1
Mn Mn47 1 0.2478 0.5047 0.4897 1
Mn Mn48 1 0.2605 0.5037 0.2568 1
Mn Mn49 1 0.2624 0.5144 0.7506 1
Mn Mn50 1 0.4872 0.7426 0.9957 1
Mn Mn51 1 0.4914 0.2450 0.7438 1
Mn Mn52 1 0.5012 0.7497 0.7479 1
Mn Mn53 1 0.5043 0.7430 0.2499 1
Mn Mn54 1 0.5066 0.7387 0.4982 1
Mn Mn55 1 0.5072 0.2322 0.4887 1
Mn Mn56 1 0.7216 0.4990 0.9996 1
Mn Mn57 1 0.7430 0.4978 0.7474 1
Mn Mn58 1 0.7505 0.4933 0.5020 1
Mn Mn59 1 0.7526 0.0009 0.7517 1
Mn Mn60 1 0.7566 0.5078 0.2472 1
Mn Mn61 1 0.7575 0.9943 0.4993 1
Mn Mn62 1 0.9889 0.7416 0.0006 1
Mn Mn63 1 0.9982 0.7602 0.7478 1
O O64 1 0.0331 0.1771 0.1765 1
O O65 1 0.0392 0.7605 0.6249 1
O O66 1 0.0410 0.7529 0.1244 1
O O67 1 0.0537 0.2630 0.8543 1
O O68 1 0.0579 0.2240 0.6416 1
O O69 1 0.0749 0.5952 0.9839 1
O O70 1 0.0942 0.5613 0.2585 1
O O71 1 0.0976 0.1011 0.9897 1
O O72 1 0.0979 0.1189 0.4763 1
O O73 1 0.1118 0.6070 0.4950 1
O O74 1 0.1171 0.3540 0.0289 1
O O75 1 0.1188 0.6066 0.7648 1
O O76 1 0.1468 0.8914 0.7773 1
O O77 1 0.1522 0.8661 0.4816 1
O O78 1 0.1592 0.8577 0.2641 1
O O79 1 0.1608 0.8628 0.9781 1
O O80 1 0.1628 0.3575 0.5122 1
O O81 1 0.2205 0.0119 0.6253 1
O O82 1 0.2316 0.0031 0.1267 1
O O83 1 0.2764 0.0054 0.3728 1
O O84 1 0.2858 0.4548 0.8697 1
O O85 1 0.2973 0.1684 0.2530 1
O O86 1 0.3021 0.0212 0.8791 1
O O87 1 0.3116 0.4493 0.3793 1
O O88 1 0.3133 0.1658 0.7493 1
O O89 1 0.3369 0.6285 0.0295 1
O O90 1 0.3464 0.1602 0.4929 1
O O91 1 0.3493 0.6581 0.2284 1
O O92 1 0.3494 0.6630 0.7233 1
O O93 1 0.3504 0.1762 0.0176 1
O O94 1 0.3608 0.6303 0.5218 1
O O95 1 0.3658 0.3842 0.1852 1
O O96 1 0.3682 0.4080 0.6947 1
O O97 1 0.3912 0.9076 0.5168 1
O O98 1 0.4021 0.9105 0.7285 1
O O99 1 0.4022 0.9001 0.0172 1
O O100 1 0.4158 0.9245 0.2403 1
O O101 1 0.4502 0.7576 0.8708 1
O O102 1 0.4623 0.7486 0.3741 1
O O103 1 0.4871 0.2790 0.8899 1
O O104 1 0.5065 0.2723 0.3471 1
O O105 1 0.5085 0.2172 0.6143 1
O O106 1 0.5327 0.1821 0.1587 1
O O107 1 0.5400 0.7542 0.1247 1
O O108 1 0.5420 0.7496 0.6246 1
O O109 1 0.5775 0.6014 0.9796 1
O O110 1 0.5909 0.5667 0.2479 1
O O111 1 0.5957 0.6058 0.7635 1
O O112 1 0.6029 0.3646 0.0433 1
O O113 1 0.6052 0.0981 0.7695 1
O O114 1 0.6128 0.5942 0.4852 1
O O115 1 0.6132 0.1099 0.9881 1
O O116 1 0.6177 0.0927 0.4731 1
O O117 1 0.6402 0.3554 0.7582 1
O O118 1 0.6404 0.3476 0.4893 1
O O119 1 0.6434 0.8456 0.4771 1
O O120 1 0.6437 0.8490 0.7741 1
O O121 1 0.6549 0.8594 0.9782 1
O O122 1 0.6568 0.8749 0.2660 1
O O123 1 0.7208 0.4794 0.6238 1
O O124 1 0.7267 0.9874 0.6239 1
O O125 1 0.7431 0.0128 0.1224 1
O O126 1 0.7707 0.4933 0.8734 1
O O127 1 0.7774 0.4880 0.3767 1
O O128 1 0.7942 0.1761 0.2551 1
O O129 1 0.7974 0.0287 0.8824 1
O O130 1 0.8033 0.0181 0.3762 1
O O131 1 0.8352 0.6250 0.0402 1
O O132 1 0.8457 0.1755 0.7416 1
O O133 1 0.8492 0.6435 0.7324 1
O O134 1 0.8540 0.6611 0.2325 1
O O135 1 0.8557 0.6407 0.5160 1
O O136 1 0.8603 0.2362 0.9945 1
O O137 1 0.8662 0.1617 0.5274 1
O O138 1 0.8674 0.3881 0.1842 1
O O139 1 0.8988 0.8952 0.5111 1
O O140 1 0.8995 0.8978 0.0142 1
O O141 1 0.9022 0.9165 0.7387 1
O O142 1 0.9126 0.3952 0.5162 1
O O143 1 0.9170 0.9235 0.2394 1
O O144 1 0.9244 0.4117 0.7331 1
O O145 1 0.9557 0.7485 0.8767 1
O O146 1 0.9772 0.7464 0.3751 1
O O147 1 0.9981 0.2927 0.3536 1
] | 0.275 | 0.08 | 0.1361 | 0.0783 |
MP | Ba3CaCuSi6O17 | data_[Ba12Ca4Cu4Si24O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [16.2971]
_cell_length_b [7.1815]
_cell_length_c [14.6016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Ba3CaCuSi6O17]
_chemical_formula_sum '[Ba12 Ca4 Cu4 Si24 O68]'
_cell_volume [1708.9451]
_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 0.1136 0.2590 0.7554 1
Ba Ba1 4 0.2500 0.0305 0.0091 1
Ca Ca2 4 0.0000 0.0000 0.0006 1
Si Si3 8 0.0899 0.2649 0.1303 1
Si Si4 8 0.0947 0.2831 0.3432 1
Cu Cu5 4 0.0000 0.0000 0.4775 1
Si Si6 4 0.2500 0.0202 0.5875 1
Si Si7 4 0.2500 0.0369 0.3820 1
O O8 8 0.0072 0.3047 0.0703 1
O O9 8 0.0100 0.1933 0.3824 1
O O10 8 0.0750 0.3500 0.2354 1
O O11 8 0.1087 0.0447 0.1259 1
O O12 8 0.1209 0.4656 0.4001 1
O O13 8 0.1673 0.1218 0.3317 1
O O14 8 0.1698 0.3812 0.0877 1
O O15 4 0.2500 0.1251 0.4864 1
O O16 4 0.2500 0.1793 0.6633 1
O O17 4 0.2500 0.3157 0.8727 1
] | 1.138 | 0.012 | 0.3389 | 0.0176 |
MP | NbCrO4 | data_[Nb8Cr8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7551]
_cell_length_b [8.9136]
_cell_length_c [7.8717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbCrO4]
_chemical_formula_sum '[Nb8 Cr8 O32]'
_cell_volume [625.9335]
_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
[
Nb Nb0 4 0.0000 0.2219 0.5000 1
Nb Nb1 4 0.2224 0.0000 0.8581 1
Cr Cr2 4 0.0000 0.1826 0.0000 1
Cr Cr3 4 0.1825 0.0000 0.3431 1
O O4 8 0.0036 0.1495 0.2553 1
O O5 8 0.1547 0.3376 0.0753 1
O O6 8 0.1620 0.3455 0.5827 1
O O7 4 0.1466 0.0000 0.0692 1
O O8 4 0.1525 0.0000 0.5805 1
] | 3.043 | 0.013 | 0.5516 | 0.0188 |
MP | PRuSe | data_[P4Ru4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9671]
_cell_length_b [5.9808]
_cell_length_c [6.0562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PRuSe]
_chemical_formula_sum '[P4 Ru4 Se4]'
_cell_volume [200.2774]
_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 0.1439 0.1287 0.8813 1
Ru Ru1 4 0.2640 0.0109 0.2903 1
Se Se2 4 0.3339 0.6246 0.1926 1
] | 0.23 | 0.06 | 0.1198 | 0.0626 |
MP | SnCNCl3 | data_[Sn2C2N2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.2867]
_cell_length_b [9.0058]
_cell_length_c [8.3916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SnCNCl3]
_chemical_formula_sum '[Sn2 C2 N2 Cl6]'
_cell_volume [399.5256]
_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
[
Sn Sn0 2 0.5152 0.1781 0.5040 1
C C1 2 0.2122 0.3326 0.9310 1
N N2 2 0.0469 0.2702 0.9955 1
Cl Cl3 2 0.4460 0.4173 0.8450 1
Cl Cl4 2 0.5313 0.0126 0.2453 1
Cl Cl5 2 0.9765 0.2743 0.5091 1
] | 1.474 | 0.355 | 0.39 | 0.2348 |
MP | VH16C6N6O7F2 | data_[V2H32C12N12O14F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7522]
_cell_length_b [10.8261]
_cell_length_c [10.9599]
_cell_angle_alpha [63.0934]
_cell_angle_beta [71.4299]
_cell_angle_gamma [84.6890]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VH16C6N6O7F2]
_chemical_formula_sum '[V2 H32 C12 N12 O14 F4]'
_cell_volume [776.0932]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.3723 0.9597 0.6718 1
H H1 2 0.0007 0.8668 0.6373 1
H H2 2 0.0386 0.3717 0.3306 1
H H3 2 0.0481 0.7024 0.0439 1
H H4 2 0.0482 0.4630 0.7132 1
H H5 2 0.0624 0.0129 0.1952 1
H H6 2 0.0996 0.8246 0.4068 1
H H7 2 0.1683 0.1086 0.4208 1
H H8 2 0.2004 0.2054 0.7755 1
H H9 2 0.2145 0.0414 0.0275 1
H H10 2 0.2194 0.6672 0.9137 1
H H11 2 0.2304 0.6887 0.3911 1
H H12 2 0.2399 0.3186 0.1712 1
H H13 2 0.2682 0.2986 0.8278 1
H H14 2 0.3154 0.4327 0.9861 1
H H15 2 0.3957 0.8621 0.0075 1
H H16 2 0.4305 0.7229 0.1613 1
C C17 2 0.1412 0.5088 0.1202 1
C C18 2 0.2447 0.8612 0.1985 1
C C19 2 0.3609 0.4265 0.4503 1
C C20 2 0.3874 0.2766 0.4927 1
C C21 2 0.4826 0.6901 0.6487 1
C C22 2 0.4983 0.4582 0.3074 1
N N23 2 0.0404 0.4726 0.2573 1
N N24 2 0.1327 0.6344 0.0165 1
N N25 2 0.1730 0.9821 0.1362 1
N N26 2 0.1887 0.7869 0.3424 1
N N27 2 0.2533 0.4168 0.0904 1
N N28 2 0.3735 0.8154 0.1168 1
O O29 2 0.0731 0.1734 0.3965 1
O O30 2 0.1690 0.2315 0.8548 1
O O31 2 0.2654 0.4961 0.5081 1
O O32 2 0.3189 0.1675 0.6089 1
O O33 2 0.3845 0.7552 0.7159 1
O O34 2 0.4009 0.9388 0.8221 1
O O35 2 0.4308 0.4331 0.8054 1
F F36 2 0.1141 0.9251 0.7150 1
F F37 2 0.3693 0.0042 0.4561 1
] | 1.317 | 0.105 | 0.3673 | 0.0964 |
MP | K2PtN3(ClO2)3 | data_[K4Pt2N6Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pt 2.2800 1.3500 0.8050
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7679]
_cell_length_b [7.7688]
_cell_length_c [11.0850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2PtN3(ClO2)3]
_chemical_formula_sum '[K4 Pt2 N6 Cl6 O12]'
_cell_volume [572.1230]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2105 0.2500 0.4685 1
K K1 2 0.3832 0.7500 0.8857 1
Pt Pt2 2 0.1205 0.7500 0.2476 1
N N3 4 0.3147 0.5580 0.2070 1
N N4 2 0.0517 0.2500 0.9328 1
Cl Cl5 4 0.0966 0.0306 0.6994 1
Cl Cl6 2 0.2946 0.7500 0.4572 1
O O7 4 0.3663 0.0566 0.2839 1
O O8 4 0.3746 0.5642 0.1086 1
O O9 2 0.0316 0.7500 0.9772 1
O O10 2 0.2356 0.2500 0.9406 1
] | 2.713 | 0.0 | 0.5245 | 0.0 |
MP | CsSi2Mo3P6O25 | data_[Cs2Si4Mo6P12O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
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 [P-31c]
_cell_length_a [8.4560]
_cell_length_b [8.4560]
_cell_length_c [18.1930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [CsSi2Mo3P6O25]
_chemical_formula_sum '[Cs2 Si4 Mo6 P12 O50]'
_cell_volume [1126.5819]
_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
Si Si1 4 0.0000 0.0000 0.0878 1
Mo Mo2 4 0.3333 0.6667 0.0211 1
Mo Mo3 2 0.3333 0.6667 0.7500 1
P P4 12 0.0487 0.3783 0.8908 1
O O5 12 0.0285 0.1929 0.3808 1
O O6 12 0.1153 0.5177 0.4103 1
O O7 12 0.1229 0.4607 0.8163 1
O O8 12 0.1899 0.4431 0.9536 1
O O9 2 0.0000 0.0000 0.0000 1
] | 1.325 | 0.0 | 0.3685 | 0.0 |
MP | CaV2P3HO12 | data_[Ca4V8P12H4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4797]
_cell_length_b [20.3113]
_cell_length_c [9.0875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.0824]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaV2P3HO12]
_chemical_formula_sum '[Ca4 V8 P12 H4 O48]'
_cell_volume [859.1375]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2053 0.5791 0.5594 1
V V1 4 0.3275 0.5970 0.2324 1
V V2 4 0.3490 0.2107 0.9139 1
P P3 4 0.1423 0.7480 0.5808 1
P P4 4 0.1636 0.0505 0.7815 1
P P5 4 0.2988 0.1219 0.3829 1
H H6 4 0.3410 0.5563 0.9070 1
O O7 4 0.0102 0.6059 0.2238 1
O O8 4 0.0123 0.2029 0.8844 1
O O9 4 0.0402 0.0218 0.8643 1
O O10 4 0.0753 0.2113 0.6142 1
O O11 4 0.0836 0.5797 0.9313 1
O O12 4 0.3213 0.1001 0.2307 1
O O13 4 0.3239 0.7010 0.5728 1
O O14 4 0.3439 0.0012 0.7782 1
O O15 4 0.3496 0.7001 0.2611 1
O O16 4 0.3916 0.1913 0.4585 1
O O17 4 0.3925 0.1059 0.9367 1
O O18 4 0.4981 0.0726 0.5758 1
] | 1.519 | 0.01 | 0.3962 | 0.0152 |
MP | Cs2P3 | data_[Cs16P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [9.5747]
_cell_length_b [10.1622]
_cell_length_c [15.3356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Cs2P3]
_chemical_formula_sum '[Cs16 P24]'
_cell_volume [1492.1580]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0000 0.2182 0.5000 1
Cs Cs1 8 0.2500 0.2500 0.2500 1
P P2 16 0.1958 0.0000 0.0707 1
P P3 8 0.0000 0.0000 0.1421 1
] | 0.847 | 0.0 | 0.2856 | 0.0 |
MP | LiCo(PO3)3 | data_[Li4Co4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.4629]
_cell_length_b [8.6425]
_cell_length_c [8.7632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiCo(PO3)3]
_chemical_formula_sum '[Li4 Co4 P12 O36]'
_cell_volume [640.9417]
_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 0.1523 0.1350 0.3846 1
Co Co1 4 0.1287 0.8551 0.1596 1
P P2 4 0.0297 0.3208 0.6826 1
P P3 4 0.1861 0.4790 0.1889 1
P P4 4 0.2022 0.8096 0.5604 1
O O5 4 0.0403 0.7744 0.6535 1
O O6 4 0.0905 0.6136 0.1317 1
O O7 4 0.1028 0.8725 0.9194 1
O O8 4 0.1184 0.3843 0.3183 1
O O9 4 0.1335 0.1926 0.6236 1
O O10 4 0.1394 0.4646 0.7358 1
O O11 4 0.1591 0.8624 0.4033 1
O O12 4 0.1896 0.0916 0.1558 1
O O13 4 0.2260 0.3637 0.0483 1
] | 3.057 | 0.0 | 0.5527 | 0.0 |
MP | MgZnH12(CO3)4 | data_[Mg2Zn2H24C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
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 [8.7819]
_cell_length_b [7.2882]
_cell_length_c [9.4389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgZnH12(CO3)4]
_chemical_formula_sum '[Mg2 Zn2 H24 C8 O24]'
_cell_volume [598.8598]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.5000 0.0000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0286 0.1460 0.2762 1
H H3 4 0.1740 0.0187 0.6039 1
H H4 4 0.1964 0.0981 0.2355 1
H H5 4 0.2635 0.5962 0.4517 1
H H6 4 0.2831 0.1170 0.9903 1
H H7 4 0.4302 0.7086 0.7242 1
C C8 4 0.1784 0.6219 0.0604 1
C C9 4 0.4620 0.2268 0.2265 1
O O10 4 0.0664 0.7255 0.0768 1
O O11 4 0.0859 0.1054 0.1983 1
O O12 4 0.2188 0.0277 0.9297 1
O O13 4 0.2954 0.6655 0.0004 1
O O14 4 0.4007 0.1077 0.2988 1
O O15 4 0.4080 0.2224 0.6009 1
] | 4.646 | 0.078 | 0.6548 | 0.0768 |
MP | LiN3 | data_[Li2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6851]
_cell_length_b [3.3540]
_cell_length_c [4.9886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiN3]
_chemical_formula_sum '[Li2 N6]'
_cell_volume [90.8346]
_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
N N1 4 0.1058 0.5000 0.7433 1
N N2 2 0.0000 0.5000 0.5000 1
] | 3.636 | 0.0 | 0.5944 | 0.0 |
MP | SiO2 | data_[Si3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [5.0278]
_cell_length_b [5.0278]
_cell_length_c [5.5189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si3 O6]'
_cell_volume [120.8196]
_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
[
Si Si0 3 0.0000 0.4773 0.3333 1
O O1 6 0.1607 0.7457 0.5373 1
] | 5.67 | 0.001 | 0.7048 | 0.0024 |
MP | Na4Cd3Se5 | data_[Na16Cd12Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.2901]
_cell_length_b [4.3145]
_cell_length_c [20.5036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na4Cd3Se5]
_chemical_formula_sum '[Na16 Cd12 Se20]'
_cell_volume [1264.1520]
_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 0.0011 0.2500 0.2331 1
Na Na1 4 0.0070 0.2500 0.5815 1
Na Na2 4 0.1116 0.2500 0.0519 1
Na Na3 4 0.2240 0.7500 0.6661 1
Cd Cd4 4 0.0757 0.2500 0.8700 1
Cd Cd5 4 0.1828 0.7500 0.2830 1
Cd Cd6 4 0.2062 0.2500 0.4646 1
Se Se7 4 0.1072 0.7500 0.9456 1
Se Se8 4 0.1144 0.7500 0.1565 1
Se Se9 4 0.1153 0.2500 0.3486 1
Se Se10 4 0.1387 0.2500 0.7472 1
Se Se11 4 0.1463 0.7500 0.5316 1
] | 1.024 | 0.0 | 0.3192 | 0.0 |
MP | Ba(TeO3)2 | data_[Ba4Te8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6629]
_cell_length_b [13.1323]
_cell_length_c [7.4617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba(TeO3)2]
_chemical_formula_sum '[Ba4 Te8 O24]'
_cell_volume [554.9064]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2779 0.2500 1
Te Te1 4 0.0000 0.0000 0.0000 1
Te Te2 4 0.0000 0.4152 0.7500 1
O O3 16 0.2366 0.1051 0.0448 1
O O4 4 0.0000 0.0484 0.7500 1
O O5 4 0.0000 0.2741 0.7500 1
] | 1.762 | 0.001 | 0.4275 | 0.0024 |
MP | Li3Fe5(PO4)6 | data_[Li3Fe5P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.9591]
_cell_length_b [8.4022]
_cell_length_c [8.8558]
_cell_angle_alpha [105.2332]
_cell_angle_beta [109.7422]
_cell_angle_gamma [108.5611]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Fe5(PO4)6]
_chemical_formula_sum '[Li3 Fe5 P6 O24]'
_cell_volume [480.7721]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0648 0.2364 0.5260 1
Li Li1 1 0.3185 0.8007 0.2999 1
Li Li2 1 0.7062 0.0560 0.0032 1
Fe Fe3 1 0.2271 0.9850 0.0373 1
Fe Fe4 1 0.4950 0.4734 0.6813 1
Fe Fe5 1 0.5530 0.5919 0.2384 1
Fe Fe6 1 0.8237 0.2832 0.8432 1
Fe Fe7 1 0.9977 0.6877 0.4505 1
P P8 1 0.1431 0.4007 0.2582 1
P P9 1 0.2447 0.6063 0.8855 1
P P10 1 0.3454 0.0984 0.7499 1
P P11 1 0.6557 0.2836 0.4105 1
P P12 1 0.7294 0.8410 0.6113 1
P P13 1 0.8450 0.7461 0.0758 1
O O14 1 0.0508 0.4449 0.8458 1
O O15 1 0.0734 0.8301 0.1282 1
O O16 1 0.1429 0.5918 0.3360 1
O O17 1 0.1836 0.3217 0.3947 1
O O18 1 0.2052 0.7728 0.8759 1
O O19 1 0.2483 0.9069 0.5946 1
O O20 1 0.2708 0.1083 0.8917 1
O O21 1 0.3092 0.5505 0.7442 1
O O22 1 0.3093 0.4182 0.2001 1
O O23 1 0.3105 0.2353 0.6733 1
O O24 1 0.4068 0.6708 0.0743 1
O O25 1 0.4503 0.1231 0.2584 1
O O26 1 0.5723 0.1553 0.8454 1
O O27 1 0.5840 0.8042 0.4211 1
O O28 1 0.6123 0.7059 0.6681 1
O O29 1 0.6273 0.3393 0.5810 1
O O30 1 0.7086 0.4531 0.3554 1
O O31 1 0.7285 0.5494 0.9182 1
O O32 1 0.7615 0.8763 0.0467 1
O O33 1 0.8123 0.0439 0.7344 1
O O34 1 0.8141 0.2201 0.4390 1
O O35 1 0.8244 0.7049 0.2382 1
O O36 1 0.9030 0.8030 0.6013 1
O O37 1 0.9414 0.2800 0.0853 1
] | 1.815 | 0.106 | 0.4339 | 0.0971 |
MP | Li5AuO4 | data_[Li40Au8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.9646]
_cell_length_b [7.4715]
_cell_length_c [19.2042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Li5AuO4]
_chemical_formula_sum '[Li40 Au8 O32]'
_cell_volume [855.8276]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.0000 0.0000 0.1409 1
Li Li1 16 0.0000 0.0000 0.3541 1
Li Li2 8 0.0000 0.0000 0.0000 1
Au Au3 8 0.0000 0.0000 0.5000 1
O O4 32 0.0010 0.2457 0.8237 1
] | 1.959 | 0.0 | 0.4506 | 0.0 |
MP | Li14Cr2N8O | data_[Li14Cr2N8O1]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.8130]
_cell_length_b [5.8130]
_cell_length_c [8.2263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Li14Cr2N8O]
_chemical_formula_sum '[Li14 Cr2 N8 O1]'
_cell_volume [240.7315]
_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 6 0.0397 0.3523 0.5861 1
Li Li1 6 0.0720 0.6963 0.9097 1
Li Li2 2 0.0000 0.0000 0.2568 1
Cr Cr3 2 0.3333 0.6667 0.2391 1
N N4 6 0.0612 0.6932 0.1687 1
N N5 2 0.3333 0.6667 0.4522 1
O O6 1 0.0000 0.0000 0.5000 1
] | 2.416 | 0.17 | 0.4977 | 0.1384 |
MP | NaTlO2 | data_[Na3Tl3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4158]
_cell_length_b [3.4158]
_cell_length_c [16.7392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaTlO2]
_chemical_formula_sum '[Na3 Tl3 O6]'
_cell_volume [169.1465]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Tl Tl1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.2582 1
] | 0.621 | 0.0 | 0.2359 | 0.0 |
MP | LiMgSO4F | data_[Li2Mg2S2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3091]
_cell_length_b [6.4029]
_cell_length_c [6.9883]
_cell_angle_alpha [108.4292]
_cell_angle_beta [106.6885]
_cell_angle_gamma [101.6298]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMgSO4F]
_chemical_formula_sum '[Li2 Mg2 S2 O8 F2]'
_cell_volume [204.4022]
_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 0.2527 0.6854 0.8376 1
Mg Mg1 1 0.0000 0.0000 0.0000 1
Mg Mg2 1 0.0000 0.0000 0.5000 1
S S3 2 0.4169 0.5459 0.3613 1
O O4 2 0.1654 0.5959 0.3770 1
O O5 2 0.2269 0.8239 0.1143 1
O O6 2 0.3513 0.2630 0.6074 1
O O7 2 0.3655 0.3346 0.1691 1
F F8 2 0.1365 0.9268 0.7519 1
] | 0.879 | 0.605 | 0.292 | 0.3346 |
MP | Ba3LaIn(WO6)2 | data_[Ba9La3In3W6O36]
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
In 1.7800 1.5500 0.9400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8139]
_cell_length_b [5.8139]
_cell_length_c [27.9614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba3LaIn(WO6)2]
_chemical_formula_sum '[Ba9 La3 In3 W6 O36]'
_cell_volume [818.5237]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.2895 1
Ba Ba1 3 0.0000 0.0000 0.7116 1
Ba Ba2 3 0.0000 0.0000 0.8684 1
La La3 3 0.0000 0.0000 0.1413 1
In In4 3 0.0000 0.0000 0.0003 1
W W5 3 0.0000 0.0000 0.4228 1
W W6 3 0.0000 0.0000 0.5765 1
O O7 9 0.0098 0.5049 0.1237 1
O O8 9 0.0164 0.5082 0.2867 1
O O9 9 0.1700 0.3399 0.2073 1
O O10 9 0.1730 0.3460 0.0455 1
] | 3.043 | 0.066 | 0.5516 | 0.0675 |
MP | PbCl2 | data_[Pb4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7899]
_cell_length_b [4.5792]
_cell_length_c [9.3557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PbCl2]
_chemical_formula_sum '[Pb4 Cl8]'
_cell_volume [333.7352]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.2354 0.7500 0.5841 1
Cl Cl1 4 0.0115 0.7500 0.3455 1
Cl Cl2 4 0.1421 0.7500 0.9173 1
] | 3.794 | 0.0 | 0.6048 | 0.0 |
MP | Zr2Cu3(O8F7)2 | data_[Zr4Cu6O32F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3444]
_cell_length_b [10.5327]
_cell_length_c [10.4425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2514]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zr2Cu3(O8F7)2]
_chemical_formula_sum '[Zr4 Cu6 O32 F28]'
_cell_volume [1019.5425]
_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
[
Zr Zr0 4 0.1739 0.0313 0.9535 1
Cu Cu1 4 0.4428 0.6097 0.6622 1
Cu Cu2 2 0.0000 0.0000 0.5000 1
O O3 4 0.0195 0.6401 0.8788 1
O O4 4 0.1423 0.1153 0.4157 1
O O5 4 0.1706 0.5563 0.1041 1
O O6 4 0.3222 0.0491 0.4582 1
O O7 4 0.3474 0.6310 0.7913 1
O O8 4 0.4119 0.1287 0.4943 1
O O9 4 0.4422 0.2062 0.2466 1
O O10 4 0.4752 0.6184 0.2692 1
F F11 4 0.0303 0.6086 0.5159 1
F F12 4 0.1326 0.1448 0.7896 1
F F13 4 0.1505 0.5970 0.3011 1
F F14 4 0.2105 0.2285 0.0246 1
F F15 4 0.2382 0.0347 0.1495 1
F F16 4 0.3190 0.6417 0.5066 1
F F17 4 0.3932 0.0782 0.9190 1
] | 0.012 | 0.54 | 0.0122 | 0.311 |
MP | Li8V11O22 | data_[Li8V11O22]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1834]
_cell_length_b [8.9267]
_cell_length_c [10.0322]
_cell_angle_alpha [114.1705]
_cell_angle_beta [95.5109]
_cell_angle_gamma [95.0184]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li8V11O22]
_chemical_formula_sum '[Li8 V11 O22]'
_cell_volume [417.4136]
_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 0.0963 0.8666 0.6834 1
Li Li1 2 0.2725 0.5880 0.0457 1
Li Li2 2 0.3477 0.9462 0.2275 1
Li Li3 2 0.4657 0.3280 0.4147 1
V V4 2 0.0947 0.3593 0.1811 1
V V5 2 0.1770 0.7245 0.3637 1
V V6 2 0.2766 0.0903 0.5524 1
V V7 2 0.3526 0.4501 0.7222 1
V V8 2 0.4594 0.8183 0.9139 1
V V9 1 0.0000 0.0000 0.0000 1
O O10 2 0.0440 0.4446 0.8300 1
O O11 2 0.0536 0.9316 0.3589 1
O O12 2 0.1401 0.8119 0.0161 1
O O13 2 0.1544 0.2985 0.5401 1
O O14 2 0.2186 0.1559 0.1917 1
O O15 2 0.2325 0.6603 0.7255 1
O O16 2 0.3136 0.0156 0.8999 1
O O17 2 0.3373 0.5273 0.3731 1
O O18 2 0.4103 0.8845 0.5587 1
O O19 2 0.4225 0.3976 0.0919 1
O O20 2 0.4912 0.7434 0.2615 1
] | 0.826 | 0.05 | 0.2813 | 0.0544 |
MP | CeCu(WO4)2 | data_[Ce2Cu2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2694]
_cell_length_b [7.4689]
_cell_length_c [7.6274]
_cell_angle_alpha [113.9642]
_cell_angle_beta [116.2350]
_cell_angle_gamma [91.2225]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeCu(WO4)2]
_chemical_formula_sum '[Ce2 Cu2 W4 O16]'
_cell_volume [329.0955]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.1850 0.2881 0.4652 1
Cu Cu1 2 0.2424 0.6764 0.9913 1
W W2 2 0.2642 0.2937 0.0326 1
W W3 2 0.3503 0.8959 0.7115 1
O O4 2 0.0417 0.3076 0.0878 1
O O5 2 0.1379 0.9894 0.8010 1
O O6 2 0.1752 0.6368 0.5540 1
O O7 2 0.1902 0.3563 0.8023 1
O O8 2 0.2919 0.9936 0.5191 1
O O9 2 0.3857 0.1757 0.2582 1
O O10 2 0.4570 0.5375 0.2558 1
O O11 2 0.4792 0.8268 0.0065 1
] | 0.117 | 0.091 | 0.0725 | 0.0864 |
MP | LiSi2(BiO3)3 | data_[Li4Si8Bi12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6472]
_cell_length_b [10.7263]
_cell_length_c [10.7253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4373]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiSi2(BiO3)3]
_chemical_formula_sum '[Li4 Si8 Bi12 O36]'
_cell_volume [879.7273]
_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 0.1260 0.0397 0.8543 1
Si Si1 4 0.1752 0.1278 0.3043 1
Si Si2 4 0.3955 0.6278 0.1896 1
Bi Bi3 4 0.1186 0.6976 0.9093 1
Bi Bi4 4 0.3352 0.5641 0.6021 1
Bi Bi5 4 0.3656 0.2006 0.5907 1
O O6 4 0.1047 0.2487 0.7280 1
O O7 4 0.1106 0.5032 0.7406 1
O O8 4 0.1232 0.6157 0.4800 1
O O9 4 0.1498 0.1350 0.4559 1
O O10 4 0.3136 0.0042 0.7263 1
O O11 4 0.3288 0.7487 0.2733 1
O O12 4 0.3577 0.1135 0.0021 1
O O13 4 0.3847 0.6650 0.0398 1
O O14 4 0.3895 0.1307 0.2763 1
] | 3.144 | 0.053 | 0.5594 | 0.0569 |
MP | Y2Ti2O7 | data_[Y8Ti8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3659]
_cell_length_b [7.3974]
_cell_length_c [10.6968]
_cell_angle_alpha [86.1399]
_cell_angle_beta [88.8774]
_cell_angle_gamma [89.1781]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y2Ti2O7]
_chemical_formula_sum '[Y8 Ti8 O28]'
_cell_volume [581.3695]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0085 0.9958 0.0055 1
Y Y1 1 0.2259 0.7618 0.7633 1
Y Y2 1 0.2906 0.2158 0.2420 1
Y Y3 1 0.4760 0.9934 0.5284 1
Y Y4 1 0.5152 0.5001 0.0063 1
Y Y5 1 0.7216 0.2556 0.7543 1
Y Y6 1 0.8022 0.6982 0.2459 1
Y Y7 1 0.9845 0.0303 0.5106 1
Ti Ti8 1 0.0146 0.4758 0.9857 1
Ti Ti9 1 0.2367 0.7245 0.3262 1
Ti Ti10 1 0.2614 0.2799 0.7161 1
Ti Ti11 1 0.5213 0.9453 0.0185 1
Ti Ti12 1 0.5393 0.5034 0.4637 1
Ti Ti13 1 0.7019 0.7307 0.7250 1
Ti Ti14 1 0.7567 0.2120 0.2450 1
Ti Ti15 1 0.9782 0.5383 0.5656 1
O O16 1 0.0055 0.6901 0.4188 1
O O17 1 0.0263 0.2755 0.8746 1
O O18 1 0.0427 0.7217 0.9296 1
O O19 1 0.1112 0.7506 0.1908 1
O O20 1 0.1966 0.5162 0.6601 1
O O21 1 0.2198 0.0337 0.6671 1
O O22 1 0.2199 0.4241 0.0707 1
O O23 1 0.2445 0.9595 0.3946 1
O O24 1 0.2965 0.0362 0.0713 1
O O25 1 0.3203 0.4770 0.3636 1
O O26 1 0.4207 0.3078 0.8383 1
O O27 1 0.4478 0.7943 0.8981 1
O O28 1 0.4589 0.2899 0.5905 1
O O29 1 0.4784 0.7375 0.6522 1
O O30 1 0.5429 0.7415 0.4012 1
O O31 1 0.5525 0.2688 0.1376 1
O O32 1 0.5600 0.7382 0.1245 1
O O33 1 0.6018 0.1085 0.3594 1
O O34 1 0.7140 0.4404 0.3585 1
O O35 1 0.7182 0.0429 0.9163 1
O O36 1 0.7245 0.9960 0.6467 1
O O37 1 0.7271 0.5327 0.6061 1
O O38 1 0.7293 0.5424 0.8507 1
O O39 1 0.8161 0.9950 0.1602 1
O O40 1 0.8440 0.4589 0.1117 1
O O41 1 0.9552 0.7520 0.6609 1
O O42 1 0.9717 0.2852 0.6014 1
O O43 1 0.9909 0.1988 0.3209 1
] | 2.585 | 0.146 | 0.5133 | 0.1236 |
MP | Cs3Sb5O14 | data_[Cs12Sb20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.4721]
_cell_length_b [25.9069]
_cell_length_c [7.4620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Cs3Sb5O14]
_chemical_formula_sum '[Cs12 Sb20 O56]'
_cell_volume [1444.4880]
_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 0.1334 0.8811 0.5000 1
Cs Cs1 4 0.1407 0.7888 0.0000 1
Cs Cs2 4 0.2372 0.5169 0.5000 1
Sb Sb3 8 0.1405 0.6499 0.2572 1
Sb Sb4 4 0.0798 0.0553 0.0000 1
Sb Sb5 4 0.0965 0.4405 0.0000 1
Sb Sb6 4 0.1196 0.2522 0.5000 1
O O7 8 0.0346 0.4153 0.2335 1
O O8 8 0.0715 0.3062 0.3089 1
O O9 8 0.1607 0.0979 0.2008 1
O O10 8 0.1712 0.2026 0.2940 1
O O11 4 0.0000 0.0000 0.1758 1
O O12 4 0.0887 0.6639 0.0000 1
O O13 4 0.1273 0.7756 0.5000 1
O O14 4 0.1584 0.5157 0.0000 1
O O15 4 0.1613 0.6206 0.5000 1
O O16 4 0.1621 0.9116 0.0000 1
] | 1.187 | 0.0 | 0.347 | 0.0 |
MP | Ba7CN6 | data_[Ba28C4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.3143]
_cell_length_b [7.1207]
_cell_length_c [13.9223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ba7CN6]
_chemical_formula_sum '[Ba28 C4 N24]'
_cell_volume [1220.7909]
_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 0.0500 0.2551 0.4920 1
Ba Ba1 8 0.1967 0.1326 0.8523 1
Ba Ba2 8 0.2065 0.1326 0.1214 1
Ba Ba3 4 0.0000 0.4859 0.7500 1
C C4 4 0.0000 0.0702 0.2500 1
N N5 8 0.0301 0.0538 0.6642 1
N N6 8 0.0974 0.1974 0.2870 1
N N7 8 0.1532 0.3908 0.9933 1
] | 0.213 | 0.365 | 0.1133 | 0.2393 |
MP | LiSmS2 | data_[Li4Sm4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.5611]
_cell_length_b [5.5611]
_cell_length_c [11.3078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiSmS2]
_chemical_formula_sum '[Li4 Sm4 S8]'
_cell_volume [349.7070]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Sm Sm1 4 0.0000 0.0000 0.0000 1
S S2 8 0.0000 0.0000 0.2471 1
] | 1.996 | 0.005 | 0.4547 | 0.0088 |
MP | Li2Fe3TeO8 | data_[Li4Fe6Te2O16]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5632]
_cell_length_b [6.0357]
_cell_length_c [6.2635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6698]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Fe3TeO8]
_chemical_formula_sum '[Li4 Fe6 Te2 O16]'
_cell_volume [324.4173]
_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 0.1350 0.0000 0.4180 1
Fe Fe1 4 0.2500 0.2500 0.0000 1
Fe Fe2 2 0.0000 0.5000 0.0000 1
Te Te3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0066 0.2745 0.7317 1
O O5 4 0.2320 0.5000 0.7426 1
O O6 4 0.2377 0.5000 0.1897 1
] | 0.848 | 0.028 | 0.2858 | 0.0345 |
MP | ZnS | data_[Zn14S14]
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 [P6_3mc]
_cell_length_a [3.8520]
_cell_length_b [3.8520]
_cell_length_c [44.0848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn14 S14]'
_cell_volume [566.4913]
_cell_formula_units_Z [14]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.1429 1
Zn Zn1 2 0.0000 0.0000 0.3572 1
Zn Zn2 2 0.3333 0.6667 0.0000 1
Zn Zn3 2 0.3333 0.6667 0.2143 1
Zn Zn4 2 0.3333 0.6667 0.4286 1
Zn Zn5 2 0.3333 0.6667 0.5715 1
Zn Zn6 2 0.3333 0.6667 0.7857 1
S S7 2 0.0000 0.0000 0.1964 1
S S8 2 0.0000 0.0000 0.4107 1
S S9 2 0.3333 0.6667 0.0536 1
S S10 2 0.3333 0.6667 0.2678 1
S S11 2 0.3333 0.6667 0.4821 1
S S12 2 0.3333 0.6667 0.6250 1
S S13 2 0.3333 0.6667 0.8393 1
] | 2.027 | 0.0 | 0.4581 | 0.0 |
MP | Tm8Ga3Co | data_[Tm16Ga6Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.8751]
_cell_length_b [9.8751]
_cell_length_c [6.8356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Tm8Ga3Co]
_chemical_formula_sum '[Tm16 Ga6 Co2]'
_cell_volume [577.2892]
_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
[
Tm Tm0 6 0.0716 0.5358 0.2917 1
Tm Tm1 6 0.1733 0.3466 0.9903 1
Tm Tm2 2 0.0000 0.0000 0.2683 1
Tm Tm3 2 0.3333 0.6667 0.6717 1
Ga Ga4 6 0.1634 0.3269 0.5394 1
Co Co5 2 0.3333 0.6667 0.0577 1
] | 0.003 | 0.0 | 0.004 | 0.0 |
MP | NaGaBr4 | data_[Na4Ga4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.2389]
_cell_length_b [7.7227]
_cell_length_c [7.7649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaGaBr4]
_chemical_formula_sum '[Na4 Ga4 Br16]'
_cell_volume [853.8484]
_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 0.1517 0.2500 0.4498 1
Ga Ga1 4 0.1013 0.7500 0.7016 1
Br Br2 8 0.1983 0.5061 0.7612 1
Br Br3 4 0.0346 0.2500 0.1279 1
Br Br4 4 0.0537 0.7500 0.4097 1
] | 3.489 | 0.0 | 0.5844 | 0.0 |
MP | VF3 | data_[V4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4024]
_cell_length_b [7.4953]
_cell_length_c [5.1457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VF3]
_chemical_formula_sum '[V4 F12]'
_cell_volume [208.3653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.0000 0.5000 1
F F1 8 0.1896 0.5597 0.8168 1
F F2 4 0.0283 0.7500 0.3790 1
] | 1.651 | 0.001 | 0.4137 | 0.0024 |
MP | KTbS2 | data_[K3Tb3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0735]
_cell_length_b [4.0735]
_cell_length_c [22.0943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KTbS2]
_chemical_formula_sum '[K3 Tb3 S6]'
_cell_volume [317.5043]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 -0.0000 -0.0000 0.5000 1
Tb Tb1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2659 1
] | 2.314 | 0.0 | 0.4879 | 0.0 |
MP | KCl | data_[K4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3836]
_cell_length_b [6.3836]
_cell_length_c [6.3836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KCl]
_chemical_formula_sum '[K4 Cl4]'
_cell_volume [260.1329]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
Cl Cl1 4 0.0000 0.0000 0.5000 1
] | 5.027 | 0.0 | 0.6745 | 0.0 |
MP | Rb6MoN4 | data_[Rb12Mo2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [8.5481]
_cell_length_b [8.5481]
_cell_length_c [7.2220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Rb6MoN4]
_chemical_formula_sum '[Rb12 Mo2 N8]'
_cell_volume [527.7135]
_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 8 0.2049 0.2049 0.5000 1
Rb Rb1 4 0.0000 0.5000 0.2024 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
N N3 8 0.0000 0.1896 0.8565 1
] | 0.318 | 0.177 | 0.1508 | 0.1426 |
MP | CsTaI6 | data_[Cs4Ta4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.1354]
_cell_length_b [7.4375]
_cell_length_c [14.3816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsTaI6]
_chemical_formula_sum '[Cs4 Ta4 I24]'
_cell_volume [1481.4992]
_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 0.0000 0.0890 0.2500 1
Ta Ta1 4 0.2500 0.2500 0.0000 1
I I2 8 0.0797 0.3955 0.8981 1
I I3 8 0.1511 0.0564 0.5343 1
I I4 8 0.2135 0.4082 0.1640 1
] | 1.179 | 0.0 | 0.3457 | 0.0 |
MP | TeH4C4(NCl3)2 | data_[Te2H8C8N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.4830]
_cell_length_b [15.2107]
_cell_length_c [7.9719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [TeH4C4(NCl3)2]
_chemical_formula_sum '[Te2 H8 C8 N4 Cl12]'
_cell_volume [786.1185]
_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
[
Te Te0 2 0.0000 0.0000 0.0000 1
H H1 8 0.1139 0.1087 0.3918 1
C C2 4 0.0148 0.7334 0.0000 1
C C3 4 0.1705 0.6875 0.0000 1
N N4 4 0.1681 0.1362 0.5000 1
Cl Cl5 8 0.2407 0.9492 0.2286 1
Cl Cl6 4 0.1658 0.1937 0.0000 1
] | 0.54 | 0.447 | 0.2156 | 0.2746 |
MP | Bi3BO6 | data_[Bi12B4O24]
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 [Pnma]
_cell_length_a [12.4298]
_cell_length_b [9.8463]
_cell_length_c [4.9477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Bi3BO6]
_chemical_formula_sum '[Bi12 B4 O24]'
_cell_volume [605.5350]
_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 8 0.1373 0.5636 0.0143 1
Bi Bi1 4 0.0763 0.2500 0.5112 1
B B2 4 0.2176 0.7500 0.5733 1
O O3 8 0.0355 0.0902 0.7852 1
O O4 8 0.2330 0.1237 0.1976 1
O O5 4 0.1007 0.7500 0.6877 1
O O6 4 0.2267 0.7500 0.2813 1
] | 2.116 | 0.067 | 0.4677 | 0.0682 |
MP | Rb3Bi2I9 | data_[Rb12Bi8I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [15.0914]
_cell_length_b [8.4541]
_cell_length_c [25.9475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Rb3Bi2I9]
_chemical_formula_sum '[Rb12 Bi8 I36]'
_cell_volume [2746.4583]
_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 2 0.0026 0.2271 0.8761 1
Rb Rb1 2 0.2738 0.2821 0.7600 1
Rb Rb2 2 0.3478 0.2222 0.5475 1
Rb Rb3 2 0.6207 0.2737 0.4316 1
Rb Rb4 2 0.6783 0.2322 0.2112 1
Rb Rb5 2 0.9399 0.2661 0.0946 1
Bi Bi6 2 0.1375 0.2413 0.3122 1
Bi Bi7 2 0.4813 0.2561 0.9923 1
Bi Bi8 2 0.6374 0.2582 0.8131 1
Bi Bi9 2 0.9879 0.2409 0.4944 1
I I10 2 0.0268 0.4657 0.7394 1
I I11 2 0.0752 0.3426 0.4093 1
I I12 2 0.1217 0.0506 0.0369 1
I I13 2 0.1632 0.4405 0.5949 1
I I14 2 0.2152 0.1618 0.2318 1
I I15 2 0.2546 0.0712 0.8984 1
I I16 2 0.3645 0.4310 0.4050 1
I I17 2 0.4017 0.3315 0.0721 1
I I18 2 0.4652 0.0545 0.7128 1
I I19 2 0.5021 0.4517 0.2693 1
I I20 2 0.5475 0.1572 0.8968 1
I I21 2 0.5902 0.0396 0.5635 1
I I22 2 0.6811 0.4470 0.0704 1
I I23 2 0.7294 0.3241 0.7388 1
I I24 2 0.7893 0.0609 0.3711 1
I I25 2 0.8345 0.4405 0.9367 1
I I26 2 0.8963 0.1777 0.5690 1
I I27 2 0.9380 0.0489 0.2367 1
] | 2.475 | 0.0 | 0.5032 | 0.0 |
MP | Mg3C2O7 | data_[Mg12C8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.9252]
_cell_length_b [8.9252]
_cell_length_c [8.1444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Mg3C2O7]
_chemical_formula_sum '[Mg12 C8 O28]'
_cell_volume [648.7765]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2827 0.5000 1
Mg Mg1 4 0.0000 0.5000 0.2500 1
C C2 8 0.2391 0.7609 0.7804 1
O O3 16 0.1142 0.7082 0.7262 1
O O4 8 0.1864 0.1864 0.6060 1
O O5 4 0.0000 0.5000 0.0000 1
] | 4.031 | 0.063 | 0.6197 | 0.0651 |
MP | RbLiH12Se3N4 | data_[Rb8Li8H96Se24N32]
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
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.6275]
_cell_length_b [6.1283]
_cell_length_c [20.3981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbLiH12Se3N4]
_chemical_formula_sum '[Rb8 Li8 H96 Se24 N32]'
_cell_volume [2275.6521]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1864 0.9848 0.2627 1
Li Li1 8 0.1018 0.0949 0.9505 1
H H2 8 0.0165 0.1451 0.6660 1
H H3 8 0.0171 0.1201 0.1486 1
H H4 8 0.0358 0.0279 0.3119 1
H H5 8 0.0398 0.4949 0.4352 1
H H6 8 0.0427 0.1167 0.5423 1
H H7 8 0.0904 0.1022 0.0766 1
H H8 8 0.1117 0.4854 0.5102 1
H H9 8 0.1233 0.4763 0.4348 1
H H10 8 0.1317 0.8731 0.0749 1
H H11 8 0.2147 0.1307 0.4263 1
H H12 8 0.2251 0.1384 0.9283 1
H H13 8 0.2440 1.0000 0.5025 1
Se Se14 8 0.0968 0.4841 0.2717 1
Se Se15 8 0.1065 0.4707 0.1586 1
Se Se16 8 0.2198 0.4890 0.3569 1
N N17 8 0.0164 0.0091 0.8507 1
N N18 8 0.0885 0.9698 0.0447 1
N N19 8 0.0929 0.4499 0.9602 1
N N20 8 0.2077 0.0103 0.9508 1
] | 0.998 | 0.0 | 0.3145 | 0.0 |
MP | Gd3Y(FeO3)4 | data_[Gd3Y1Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.3906]
_cell_length_b [7.7454]
_cell_length_c [5.6608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0133]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Gd3Y(FeO3)4]
_chemical_formula_sum '[Gd3 Y1 Fe4 O12]'
_cell_volume [236.3517]
_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
[
Gd Gd0 1 0.0171 0.0000 0.0642 1
Gd Gd1 1 0.5167 0.5000 0.4375 1
Gd Gd2 1 0.9829 0.5000 0.9365 1
Y Y3 1 0.4835 0.0000 0.5650 1
Fe Fe4 2 0.5002 0.2489 0.0001 1
Fe Fe5 2 1.0000 0.2488 0.4997 1
O O6 2 0.1959 0.1926 0.8018 1
O O7 2 0.3072 0.1920 0.3053 1
O O8 2 0.6944 0.3051 0.6969 1
O O9 2 0.8053 0.3061 0.1968 1
O O10 1 0.1078 0.5000 0.5396 1
O O11 1 0.3909 0.5000 0.0392 1
O O12 1 0.6090 0.0000 0.9565 1
O O13 1 0.8860 0.0000 0.4604 1
] | 1.503 | 0.003 | 0.3941 | 0.0058 |
MP | LiSi3H27C9N2 | data_[Li4Si12H108C36N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2227]
_cell_length_b [10.0313]
_cell_length_c [23.1073]
_cell_angle_alpha [100.7992]
_cell_angle_beta [92.1959]
_cell_angle_gamma [115.8283]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiSi3H27C9N2]
_chemical_formula_sum '[Li4 Si12 H108 C36 N8]'
_cell_volume [1872.6846]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1292 0.0511 0.0249 1
Li Li1 2 0.4806 0.1068 0.5051 1
Si Si2 2 0.0132 0.7082 0.8968 1
Si Si3 2 0.1948 0.1601 0.1579 1
Si Si4 2 0.2181 0.1439 0.9076 1
Si Si5 2 0.2862 0.8168 0.3588 1
Si Si6 2 0.2918 0.8339 0.5908 1
Si Si7 2 0.4185 0.2504 0.6209 1
H H8 2 0.0032 0.6208 0.3424 1
H H9 2 0.0050 0.3092 0.4057 1
H H10 2 0.0262 0.9913 0.2225 1
H H11 2 0.0278 0.7896 0.5360 1
H H12 2 0.0324 0.4030 0.2132 1
H H13 2 0.0511 0.8882 0.6106 1
H H14 2 0.0647 0.1834 0.2498 1
H H15 2 0.0824 0.2400 0.8392 1
H H16 2 0.0924 0.6422 0.4153 1
H H17 2 0.1008 0.5519 0.0884 1
H H18 2 0.1034 0.5519 0.8259 1
H H19 2 0.1159 0.9476 0.3588 1
H H20 2 0.1235 0.3457 0.9138 1
H H21 2 0.1301 0.5333 0.3531 1
H H22 2 0.1620 0.7963 0.9997 1
H H23 2 0.1661 0.7672 0.2546 1
H H24 2 0.1731 0.7362 0.8106 1
H H25 2 0.1744 0.4441 0.0392 1
H H26 2 0.1826 0.0974 0.5393 1
H H27 2 0.1894 0.5567 0.5498 1
H H28 2 0.1952 0.9112 0.1134 1
H H29 2 0.1993 0.9725 0.4327 1
H H30 2 0.2044 0.2831 0.5684 1
H H31 2 0.2118 0.0898 0.6790 1
H H32 2 0.2208 0.1280 0.2607 1
H H33 2 0.2316 0.2778 0.6909 1
H H34 2 0.2337 0.6879 0.9504 1
H H35 2 0.2414 0.0159 0.8058 1
H H36 2 0.2438 0.7175 0.6779 1
H H37 2 0.2633 0.5199 0.1150 1
H H38 2 0.2720 0.6557 0.4940 1
H H39 2 0.2839 0.3777 0.8695 1
H H40 2 0.2958 0.8828 0.9494 1
H H41 2 0.3158 0.7011 0.2565 1
H H42 2 0.3212 0.0849 0.3853 1
H H43 2 0.3301 0.3028 0.0125 1
H H44 2 0.3302 0.4451 0.2005 1
H H45 2 0.3321 0.2595 0.5172 1
H H46 2 0.3346 0.9178 0.7031 1
H H47 2 0.3476 0.5049 0.3201 1
H H48 2 0.3546 0.0652 0.0904 1
H H49 2 0.3696 0.0027 0.8618 1
H H50 2 0.3728 0.5014 0.3965 1
H H51 2 0.3744 0.0391 0.1631 1
H H52 2 0.3766 0.8988 0.2647 1
H H53 2 0.3809 0.2428 0.7270 1
H H54 2 0.4042 0.6516 0.5519 1
H H55 2 0.4257 0.1768 0.8398 1
H H56 2 0.4268 0.3950 0.1409 1
H H57 2 0.4332 0.1898 0.9895 1
H H58 2 0.4564 0.8264 0.6789 1
H H59 2 0.4580 0.3588 0.2115 1
H H60 2 0.4768 0.3570 0.9633 1
H H61 2 0.4883 0.5213 0.6510 1
C C62 2 0.0694 0.6432 0.8229 1
C C63 2 0.0718 0.7991 0.5822 1
C C64 2 0.1138 0.6354 0.3687 1
C C65 2 0.1179 0.1105 0.2291 1
C C66 2 0.1486 0.4676 0.0849 1
C C67 2 0.1710 0.2892 0.8797 1
C C68 2 0.1937 0.7775 0.9547 1
C C69 2 0.2273 0.9714 0.3869 1
C C70 2 0.2716 0.2174 0.5548 1
C C71 2 0.2861 0.0309 0.1275 1
C C72 2 0.2877 0.7944 0.2760 1
C C73 2 0.2910 0.6595 0.5418 1
C C74 2 0.2997 0.2102 0.6854 1
C C75 2 0.3217 0.0765 0.8482 1
C C76 2 0.3379 0.8251 0.6702 1
C C77 2 0.3669 0.3592 0.1793 1
C C78 2 0.3783 0.2578 0.9748 1
C C79 2 0.4377 0.5397 0.3593 1
N N80 2 0.0505 0.1475 0.1019 1
N N81 2 0.0644 0.0073 0.9351 1
N N82 2 0.4322 0.9827 0.5642 1
N N83 2 0.4744 0.8572 0.3990 1
] | 2.905 | 0.118 | 0.5406 | 0.1053 |
MP | BaGaSiH | data_[Ba1Ga1Si1H1]
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
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3015]
_cell_length_b [4.3015]
_cell_length_c [5.2703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BaGaSiH]
_chemical_formula_sum '[Ba1 Ga1 Si1 H1]'
_cell_volume [84.4512]
_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
Ga Ga1 1 0.6667 0.3333 0.5423 1
Si Si2 1 0.3333 0.6667 0.4555 1
H H3 1 0.6667 0.3333 0.8759 1
] | 0.479 | 0.0 | 0.1993 | 0.0 |
MP | LiV3Fe2CuO12 | data_[Li2V6Fe4Cu2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7152]
_cell_length_b [8.2391]
_cell_length_c [9.9651]
_cell_angle_alpha [107.0574]
_cell_angle_beta [103.4964]
_cell_angle_gamma [102.4660]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV3Fe2CuO12]
_chemical_formula_sum '[Li2 V6 Fe4 Cu2 O24]'
_cell_volume [487.9736]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0570 0.0114 0.0202 1
Li Li1 1 0.6009 0.9572 0.9228 1
V V2 1 0.1171 0.6031 0.8355 1
V V3 1 0.2212 0.1633 0.7641 1
V V4 1 0.4094 0.2284 0.3753 1
V V5 1 0.5867 0.7707 0.6232 1
V V6 1 0.7747 0.8375 0.2337 1
V V7 1 0.8820 0.3923 0.1606 1
Fe Fe8 1 0.0446 0.7042 0.5125 1
Fe Fe9 1 0.3779 0.4449 0.1064 1
Fe Fe10 1 0.6212 0.5528 0.8936 1
Fe Fe11 1 0.9560 0.2960 0.4860 1
Cu Cu12 1 0.2680 0.7801 0.2846 1
Cu Cu13 1 0.7208 0.2149 0.7052 1
O O14 1 0.0790 0.5582 0.6431 1
O O15 1 0.1239 0.5101 0.1477 1
O O16 1 0.1763 0.8214 0.9230 1
O O17 1 0.1859 0.9439 0.6792 1
O O18 1 0.2231 0.1989 0.9468 1
O O19 1 0.2340 0.2858 0.4687 1
O O20 1 0.3031 0.0061 0.2611 1
O O21 1 0.3310 0.5298 0.9219 1
O O22 1 0.3380 0.7259 0.4890 1
O O23 1 0.4325 0.3482 0.2587 1
O O24 1 0.4793 0.2783 0.7635 1
O O25 1 0.5187 0.7229 0.2350 1
O O26 1 0.5588 0.6626 0.7476 1
O O27 1 0.6607 0.2711 0.5091 1
O O28 1 0.6688 0.4671 0.0767 1
O O29 1 0.6766 0.9939 0.7420 1
O O30 1 0.7660 0.8064 0.0485 1
O O31 1 0.7692 0.7185 0.5359 1
O O32 1 0.8170 0.0563 0.3218 1
O O33 1 0.8345 0.1742 0.0687 1
O O34 1 0.8743 0.4927 0.8522 1
O O35 1 0.9178 0.4379 0.3520 1
O O36 1 0.9945 0.7791 0.3319 1
O O37 1 0.9984 0.2161 0.6643 1
] | 0.736 | 0.017 | 0.2623 | 0.0232 |
MP | Ni3AgP3(HO6)2 | data_[Ni12Ag4P12H8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
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 [C2/c]
_cell_length_a [11.9527]
_cell_length_b [12.1953]
_cell_length_c [6.5138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8526]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ni3AgP3(HO6)2]
_chemical_formula_sum '[Ni12 Ag4 P12 H8 O48]'
_cell_volume [868.4013]
_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 8 0.2124 0.3375 0.1226 1
Ni Ni1 4 0.0000 0.2247 0.2500 1
Ag Ag2 4 0.0000 0.4605 0.7500 1
P P3 8 0.2219 0.3870 0.6131 1
P P4 4 0.0000 0.1813 0.7500 1
H H5 8 0.1149 0.0073 0.3081 1
O O6 8 0.0350 0.2557 0.9634 1
O O7 8 0.1080 0.1056 0.7668 1
O O8 8 0.1377 0.0933 0.3430 1
O O9 8 0.1578 0.3268 0.3864 1
O O10 8 0.1625 0.5000 0.1047 1
O O11 8 0.2182 0.3184 0.8086 1
] | 2.937 | 0.0 | 0.5432 | 0.0 |
MP | K2Si3SnO9 | data_[K4Si6Sn2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [6.9685]
_cell_length_b [6.9685]
_cell_length_c [10.1707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [K2Si3SnO9]
_chemical_formula_sum '[K4 Si6 Sn2 O18]'
_cell_volume [427.7213]
_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 0.3333 0.6667 0.0568 1
Si Si1 6 0.1287 0.3828 0.7500 1
Sn Sn2 2 0.0000 0.0000 0.0000 1
O O3 12 0.0188 0.2555 0.6136 1
O O4 6 0.0861 0.5987 0.7500 1
] | 3.829 | 0.015 | 0.607 | 0.021 |
MP | Sr3TaAs3O | data_[Sr12Ta4As12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4538]
_cell_length_b [10.7841]
_cell_length_c [13.0800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr3TaAs3O]
_chemical_formula_sum '[Sr12 Ta4 As12 O4]'
_cell_volume [910.3424]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2457 0.0429 0.6281 1
Sr Sr1 4 0.2322 0.7500 0.8713 1
Ta Ta2 4 0.1581 0.7500 0.4516 1
As As3 8 0.2368 0.0485 0.8763 1
As As4 4 0.2363 0.7500 0.6363 1
O O5 4 0.1346 0.2500 0.5545 1
] | 1.495 | 0.0 | 0.393 | 0.0 |
MP | CsSiTe3 | data_[Cs8Si8Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.6580]
_cell_length_b [14.3023]
_cell_length_c [13.6817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CsSiTe3]
_chemical_formula_sum '[Cs8 Si8 Te24]'
_cell_volume [1665.4007]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0693 0.4105 0.5870 1
Cs Cs1 4 0.4735 0.2505 0.8105 1
Si Si2 4 0.1129 0.0562 0.6113 1
Si Si3 4 0.4742 0.4255 0.3674 1
Te Te4 4 0.0853 0.1140 0.0484 1
Te Te5 4 0.2023 0.0045 0.7950 1
Te Te6 4 0.2403 0.4722 0.8671 1
Te Te7 4 0.3056 0.1522 0.5452 1
Te Te8 4 0.3363 0.3680 0.0848 1
Te Te9 4 0.4144 0.2723 0.2754 1
] | 1.261 | 0.0 | 0.3587 | 0.0 |
MP | Cs3Sb2I9 | data_[Cs3Sb2I9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [8.6872]
_cell_length_b [8.6872]
_cell_length_c [10.6035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs3Sb2I9]
_chemical_formula_sum '[Cs3 Sb2 I9]'
_cell_volume [693.0036]
_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 2 0.3333 0.6667 0.3257 1
Cs Cs1 1 0.0000 0.0000 0.0000 1
Sb Sb2 2 0.3333 0.6667 0.8154 1
I I3 6 0.1714 0.3428 0.6644 1
I I4 3 0.0000 0.5000 0.0000 1
] | 1.541 | 0.003 | 0.3992 | 0.0058 |
MP | Ba2TiS4 | data_[Ba8Ti4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1394]
_cell_length_b [6.9067]
_cell_length_c [12.6403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2TiS4]
_chemical_formula_sum '[Ba8 Ti4 S16]'
_cell_volume [797.8920]
_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 0.0234 0.7500 0.6748 1
Ba Ba1 4 0.1322 0.2500 0.9252 1
Ti Ti2 4 0.2270 0.2500 0.5723 1
S S3 8 0.1683 0.0084 0.1482 1
S S4 4 0.0191 0.7500 0.4113 1
S S5 4 0.1932 0.7500 0.9025 1
] | 2.097 | 0.0 | 0.4657 | 0.0 |
MP | Li2Ti3MnO8 | data_[Li6Ti9Mn3O24]
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
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.0145]
_cell_length_b [6.0145]
_cell_length_c [14.8130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li2Ti3MnO8]
_chemical_formula_sum '[Li6 Ti9 Mn3 O24]'
_cell_volume [464.0533]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.4994 1
Li Li1 3 0.0000 0.0000 0.8816 1
Ti Ti2 9 0.1694 0.3387 0.3325 1
Mn Mn3 3 0.0000 0.0000 0.1187 1
O O4 9 0.0288 0.5144 0.2649 1
O O5 9 0.1838 0.3676 0.0718 1
O O6 3 0.0000 0.0000 0.2599 1
O O7 3 0.0000 0.0000 0.7403 1
] | 1.667 | 0.035 | 0.4157 | 0.0411 |
MP | Ca2TaN3 | data_[Ca16Ta8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.8617]
_cell_length_b [11.1593]
_cell_length_c [11.7308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca2TaN3]
_chemical_formula_sum '[Ca16 Ta8 N24]'
_cell_volume [767.3384]
_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 8 0.0000 0.0379 0.8541 1
Ca Ca1 8 0.0000 0.1273 0.4201 1
Ta Ta2 8 0.0000 0.2479 0.1586 1
N N3 8 0.0000 0.0791 0.6363 1
N N4 8 0.0000 0.1573 0.0204 1
N N5 8 0.2500 0.1804 0.2500 1
] | 1.949 | 0.0 | 0.4495 | 0.0 |
MP | Fe2Te4BrClO10 | data_[Fe8Te16Br4Cl4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5119]
_cell_length_b [6.6925]
_cell_length_c [14.4975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6956]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2Te4BrClO10]
_chemical_formula_sum '[Fe8 Te16 Br4 Cl4 O40]'
_cell_volume [1248.9627]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0645 0.7078 0.1441 1
Fe Fe1 4 0.1174 0.0025 0.9791 1
Te Te2 4 0.1087 0.1924 0.2142 1
Te Te3 4 0.1980 0.0184 0.5187 1
Te Te4 4 0.2804 0.7063 0.3591 1
Te Te5 4 0.3652 0.5349 0.6376 1
Br Br6 4 0.3853 0.1514 0.7799 1
Cl Cl7 4 0.4350 0.1995 0.0490 1
O O8 4 0.0131 0.7491 0.2541 1
O O9 4 0.0389 0.0144 0.1022 1
O O10 4 0.0883 0.1997 0.4480 1
O O11 4 0.1000 0.0749 0.6369 1
O O12 4 0.1138 0.7135 0.0201 1
O O13 4 0.1847 0.5173 0.3784 1
O O14 4 0.2118 0.7305 0.7259 1
O O15 4 0.2137 0.5495 0.8914 1
O O16 4 0.2319 0.0920 0.0911 1
O O17 4 0.3369 0.7399 0.5444 1
] | 1.978 | 0.008 | 0.4527 | 0.0128 |
MP | ZnH20Se2(NO7)2 | data_[Zn2H40Se4N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5114]
_cell_length_b [12.7471]
_cell_length_c [9.3971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4328]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH20Se2(NO7)2]
_chemical_formula_sum '[Zn2 H40 Se4 N4 O28]'
_cell_volume [748.1065]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0057 0.6852 0.3624 1
H H2 4 0.0561 0.0970 0.2624 1
H H3 4 0.1049 0.6210 0.7515 1
H H4 4 0.1991 0.6710 0.0696 1
H H5 4 0.3205 0.5848 0.7152 1
H H6 4 0.3238 0.1415 0.0246 1
H H7 4 0.3311 0.0570 0.9023 1
H H8 4 0.3742 0.5807 0.1684 1
H H9 4 0.3890 0.7065 0.2298 1
H H10 4 0.4553 0.6794 0.0723 1
Se Se11 4 0.2597 0.1325 0.5865 1
N N12 4 0.3544 0.6595 0.1363 1
O O13 4 0.0316 0.1795 0.6134 1
O O14 4 0.0369 0.6117 0.3401 1
O O15 4 0.1704 0.6077 0.6703 1
O O16 4 0.2104 0.0629 0.4312 1
O O17 4 0.2929 0.0667 0.9965 1
O O18 4 0.3906 0.0557 0.7296 1
O O19 4 0.4241 0.2333 0.5780 1
] | 3.637 | 0.08 | 0.5945 | 0.0783 |
MP | BaP3HNO9 | data_[Ba4P12H4N4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1640]
_cell_length_b [12.9883]
_cell_length_c [12.4942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaP3HNO9]
_chemical_formula_sum '[Ba4 P12 H4 N4 O36]'
_cell_volume [1079.6061]
_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 0.4053 0.5607 0.6505 1
P P1 4 0.1713 0.1690 0.9411 1
P P2 4 0.3267 0.1505 0.5924 1
P P3 4 0.3502 0.1581 0.3659 1
H H4 4 0.2814 0.6338 0.2793 1
N N5 4 0.2646 0.6561 0.0162 1
O O6 4 0.0342 0.6251 0.6092 1
O O7 4 0.1722 0.2452 0.5345 1
O O8 4 0.2117 0.2434 0.8415 1
O O9 4 0.2358 0.0731 0.6460 1
O O10 4 0.3227 0.0953 0.2633 1
O O11 4 0.3296 0.0980 0.4693 1
O O12 4 0.3499 0.0976 0.9845 1
O O13 4 0.4243 0.7138 0.0805 1
O O14 4 0.4676 0.6900 0.8380 1
] | 2.05 | 0.527 | 0.4606 | 0.3061 |
MP | Li12Nb14ZnO42 | data_[Li12Nb14Zn1O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0611]
_cell_length_b [9.2763]
_cell_length_c [9.8958]
_cell_angle_alpha [103.6045]
_cell_angle_beta [98.7802]
_cell_angle_gamma [99.3591]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li12Nb14ZnO42]
_chemical_formula_sum '[Li12 Nb14 Zn1 O42]'
_cell_volume [781.7216]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0307 0.9054 0.2822 1
Li Li1 1 0.1041 0.6933 0.9263 1
Li Li2 1 0.1742 0.4760 0.5689 1
Li Li3 1 0.2459 0.2621 0.2103 1
Li Li4 1 0.3157 0.0488 0.8549 1
Li Li5 1 0.3877 0.8343 0.4967 1
Li Li6 1 0.4594 0.6200 0.1385 1
Li Li7 1 0.5288 0.4070 0.7837 1
Li Li8 1 0.6040 0.1913 0.4252 1
Li Li9 1 0.6749 0.9754 0.0689 1
Li Li10 1 0.7464 0.7652 0.7123 1
Li Li11 1 0.8176 0.5486 0.3535 1
Nb Nb12 1 0.0703 0.7800 0.6422 1
Nb Nb13 1 0.1419 0.5707 0.2827 1
Nb Nb14 1 0.2130 0.3579 0.9304 1
Nb Nb15 1 0.2920 0.1426 0.5727 1
Nb Nb16 1 0.3563 0.9285 0.2129 1
Nb Nb17 1 0.4295 0.7151 0.8567 1
Nb Nb18 1 0.4986 0.5009 0.4993 1
Nb Nb19 1 0.5736 0.2879 0.1436 1
Nb Nb20 1 0.6441 0.0786 0.7924 1
Nb Nb21 1 0.7101 0.8534 0.4256 1
Nb Nb22 1 0.7883 0.6387 0.0681 1
Nb Nb23 1 0.8550 0.4317 0.7186 1
Nb Nb24 1 0.9288 0.2160 0.3550 1
Nb Nb25 1 0.9980 0.0004 0.9996 1
Zn Zn26 1 0.9597 0.1174 0.6405 1
O O27 1 0.0185 0.3080 0.8035 1
O O28 1 0.0235 0.5668 0.6875 1
O O29 1 0.0406 0.1307 0.2212 1
O O30 1 0.1205 0.4185 0.1154 1
O O31 1 0.1241 0.2395 0.5270 1
O O32 1 0.1266 0.9953 0.6537 1
O O33 1 0.1591 0.8831 0.0971 1
O O34 1 0.1658 0.1373 0.9740 1
O O35 1 0.1838 0.7028 0.5068 1
O O36 1 0.2548 0.9882 0.3998 1
O O37 1 0.2668 0.8131 0.8112 1
O O38 1 0.2721 0.5658 0.9379 1
O O39 1 0.3021 0.4555 0.3836 1
O O40 1 0.3101 0.7103 0.2606 1
O O41 1 0.3251 0.2732 0.7926 1
O O42 1 0.3975 0.5581 0.6843 1
O O43 1 0.4099 0.3834 0.0961 1
O O44 1 0.4161 0.1378 0.2244 1
O O45 1 0.4444 0.0268 0.6694 1
O O46 1 0.4538 0.2816 0.5446 1
O O47 1 0.4688 0.8446 0.0772 1
O O48 1 0.5398 0.1305 0.9695 1
O O49 1 0.5524 0.9565 0.3834 1
O O50 1 0.5602 0.7115 0.5107 1
O O51 1 0.5886 0.5979 0.9539 1
O O52 1 0.5937 0.8504 0.8289 1
O O53 1 0.6114 0.4166 0.3644 1
O O54 1 0.6809 0.7030 0.2552 1
O O55 1 0.6955 0.5283 0.6677 1
O O56 1 0.6965 0.2814 0.7883 1
O O57 1 0.7305 0.1689 0.2401 1
O O58 1 0.7334 0.4301 0.1218 1
O O59 1 0.7577 0.9912 0.6522 1
O O60 1 0.8277 0.2730 0.5438 1
O O61 1 0.8325 0.0891 0.9507 1
O O62 1 0.8455 0.8505 0.0827 1
O O63 1 0.8735 0.7411 0.5258 1
O O64 1 0.8817 0.9954 0.4057 1
O O65 1 0.9000 0.5638 0.9301 1
O O66 1 0.9689 0.8449 0.8275 1
O O67 1 0.9799 0.6703 0.2399 1
O O68 1 0.9882 0.4250 0.3679 1
] | 3.25 | 0.007 | 0.5673 | 0.0115 |
MP | Bi20(PtI12)3 | data_[Bi20Pt3I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pt 2.2800 1.3500 0.8050
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.0923]
_cell_length_b [12.1229]
_cell_length_c [19.5083]
_cell_angle_alpha [74.3815]
_cell_angle_beta [74.4617]
_cell_angle_gamma [86.3146]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Bi20(PtI12)3]
_chemical_formula_sum '[Bi20 Pt3 I36]'
_cell_volume [2653.4497]
_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 0.0302 0.8167 0.1131 1
Bi Bi1 2 0.0964 0.1398 0.0595 1
Bi Bi2 2 0.1115 0.3632 0.4251 1
Bi Bi3 2 0.2135 0.9541 0.9168 1
Bi Bi4 2 0.2203 0.1813 0.2847 1
Bi Bi5 2 0.2883 0.5065 0.2260 1
Bi Bi6 2 0.3406 0.3394 0.8310 1
Bi Bi7 2 0.3513 0.1380 0.4508 1
Bi Bi8 2 0.4227 0.4627 0.3979 1
Bi Bi9 2 0.4647 0.7236 0.7469 1
Pt Pt10 2 0.3251 0.3250 0.3377 1
Pt Pt11 1 0.0000 0.0000 0.0000 1
I I12 2 0.0288 0.7848 0.6311 1
I I13 2 0.0563 0.5862 0.3022 1
I I14 2 0.0915 0.3782 0.9314 1
I I15 2 0.1204 0.1669 0.5617 1
I I16 2 0.1303 0.7871 0.8448 1
I I17 2 0.1351 0.9526 0.1951 1
I I18 2 0.1905 0.3769 0.1406 1
I I19 2 0.2044 0.5450 0.4901 1
I I20 2 0.2205 0.1697 0.7720 1
I I21 2 0.2478 0.9562 0.4000 1
I I22 2 0.2746 0.7495 0.0357 1
I I23 2 0.3036 0.5419 0.7067 1
I I24 2 0.3630 0.1235 0.9647 1
I I25 2 0.3918 0.9187 0.6326 1
I I26 2 0.4253 0.7107 0.2628 1
I I27 2 0.4498 0.4957 0.8953 1
I I28 2 0.4586 0.1196 0.1758 1
I I29 2 0.4750 0.2828 0.5266 1
] | 1.137 | 0.007 | 0.3387 | 0.0115 |
MP | NaFeO2 | data_[Na2Fe2O4]
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 [P6_3/mmc]
_cell_length_a [2.9578]
_cell_length_b [2.9578]
_cell_length_c [10.6827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaFeO2]
_chemical_formula_sum '[Na2 Fe2 O4]'
_cell_volume [80.9364]
_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 0.3333 0.6667 0.7500 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
O O2 4 0.3333 0.6667 0.4040 1
] | 2.567 | 0.084 | 0.5117 | 0.0813 |
MP | Rb3BiSe3 | data_[Rb12Bi4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.3873]
_cell_length_b [10.3873]
_cell_length_c [10.3873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb3BiSe3]
_chemical_formula_sum '[Rb12 Bi4 Se12]'
_cell_volume [1120.7465]
_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 0.0724 0.9276 0.4276 1
Rb Rb1 4 0.1801 0.6801 0.8199 1
Rb Rb2 4 0.1879 0.3121 0.6879 1
Bi Bi3 4 0.0298 0.0298 0.0298 1
Se Se4 12 0.0026 0.7831 0.1065 1
] | 1.777 | 0.0 | 0.4294 | 0.0 |
MP | Fe4Te2MoC14(SO7)2 | data_[Fe16Te8Mo4C56S8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
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 [Pna2_1]
_cell_length_a [14.5746]
_cell_length_b [11.7373]
_cell_length_c [15.6033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Fe4Te2MoC14(SO7)2]
_chemical_formula_sum '[Fe16 Te8 Mo4 C56 S8 O56]'
_cell_volume [2669.1886]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0092 0.4355 0.5955 1
Fe Fe1 4 0.0961 0.1616 0.9696 1
Fe Fe2 4 0.1295 0.2481 0.1901 1
Fe Fe3 4 0.2369 0.5701 0.0726 1
Te Te4 4 0.1264 0.4978 0.1893 1
Te Te5 4 0.2377 0.2237 0.0585 1
Mo Mo6 4 0.1088 0.3932 0.0254 1
C C7 4 0.0015 0.5976 0.4483 1
C C8 4 0.0088 0.8432 0.4096 1
C C9 4 0.0134 0.3023 0.6489 1
C C10 4 0.0442 0.2655 0.2726 1
C C11 4 0.0867 0.5141 0.6624 1
C C12 4 0.0962 0.4048 0.5180 1
C C13 4 0.0973 0.0149 0.9979 1
C C14 4 0.1318 0.0980 0.2019 1
C C15 4 0.1663 0.1473 0.8762 1
C C16 4 0.1703 0.0027 0.6286 1
C C17 4 0.1824 0.3990 0.9157 1
C C18 4 0.1940 0.0927 0.4794 1
C C19 4 0.2249 0.2755 0.2617 1
C C20 4 0.2456 0.7071 0.1196 1
S S21 4 0.0205 0.2345 0.0848 1
S S22 4 0.1050 0.5987 0.0007 1
O O23 4 0.0093 0.7323 0.8271 1
O O24 4 0.0191 0.2146 0.6830 1
O O25 4 0.0621 0.5963 0.3995 1
O O26 4 0.0771 0.8500 0.3721 1
O O27 4 0.0971 0.9184 0.0140 1
O O28 4 0.1109 0.9620 0.6676 1
O O29 4 0.1299 0.0004 0.2119 1
O O30 4 0.1357 0.5632 0.7079 1
O O31 4 0.1464 0.1095 0.4210 1
O O32 4 0.1538 0.3824 0.4695 1
O O33 4 0.2110 0.1357 0.8154 1
O O34 4 0.2143 0.7887 0.8082 1
O O35 4 0.2214 0.4069 0.8509 1
O O36 4 0.2475 0.2976 0.6489 1
] | 1.701 | 0.656 | 0.42 | 0.3522 |
MP | Li5MnO3F | data_[Li20Mn4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7963]
_cell_length_b [9.8619]
_cell_length_c [4.7578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li5MnO3F]
_chemical_formula_sum '[Li20 Mn4 O12 F4]'
_cell_volume [438.4545]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1284 0.2220 0.8824 1
Li Li1 8 0.1307 0.2796 0.3711 1
Li Li2 4 0.1432 0.0000 0.3616 1
Mn Mn3 4 0.1258 0.5000 0.8671 1
O O4 8 0.2490 0.3508 0.7459 1
O O5 4 0.0000 0.3495 0.0000 1
F F6 4 0.0000 0.1443 0.5000 1
] | 1.814 | 0.081 | 0.4338 | 0.079 |
MP | LiW3O9F | data_[Li4W12O36F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.4905]
_cell_length_b [12.9773]
_cell_length_c [8.5347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiW3O9F]
_chemical_formula_sum '[Li4 W12 O36 F4]'
_cell_volume [746.5787]
_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 0.0707 0.1254 0.5001 1
W W1 4 0.1420 0.3747 0.9873 1
W W2 4 0.3852 0.1252 0.9725 1
W W3 4 0.3974 0.3756 0.4953 1
O O4 4 0.0308 0.3740 0.7519 1
O O5 4 0.1536 0.3392 0.5016 1
O O6 4 0.1572 0.0888 0.0105 1
O O7 4 0.2663 0.1244 0.7427 1
O O8 4 0.2838 0.3755 0.2565 1
O O9 4 0.3415 0.2710 0.0020 1
O O10 4 0.3452 0.4792 0.0095 1
O O11 4 0.4741 0.9817 0.0007 1
O O12 4 0.4784 0.2319 0.5111 1
F F13 4 0.0249 0.1261 0.2584 1
] | 2.563 | 0.024 | 0.5113 | 0.0305 |
MP | Ba4Sr(SnO3)5 | data_[Ba12Sr3Sn15O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9056]
_cell_length_b [5.9056]
_cell_length_c [36.1564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba4Sr(SnO3)5]
_chemical_formula_sum '[Ba12 Sr3 Sn15 O45]'
_cell_volume [1092.0633]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2000 1
Ba Ba1 6 0.0000 0.0000 0.3999 1
Sr Sr2 3 0.0000 0.0000 0.0000 1
Sn Sn3 6 0.0000 0.0000 0.0998 1
Sn Sn4 6 0.0000 0.0000 0.3001 1
Sn Sn5 3 -0.0000 -0.0000 0.5000 1
O O6 18 0.0002 0.5001 0.8000 1
O O7 18 0.0017 0.5009 0.6004 1
O O8 9 0.0000 0.5000 0.0000 1
] | 0.589 | 0.012 | 0.228 | 0.0176 |
MP | Li4Cr5Sn3O16 | data_[Li8Cr10Sn6O32]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5221]
_cell_length_b [6.0938]
_cell_length_c [9.6034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Cr5Sn3O16]
_chemical_formula_sum '[Li8 Cr10 Sn6 O32]'
_cell_volume [615.7572]
_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 0.1705 0.5000 0.1120 1
Li Li1 2 0.3346 0.0000 0.6037 1
Li Li2 2 0.4869 0.5000 0.0080 1
Li Li3 2 0.4937 0.5000 0.4983 1
Cr Cr4 4 0.4155 0.2457 0.2889 1
Cr Cr5 2 0.1693 0.5000 0.5109 1
Cr Cr6 2 0.3304 0.5000 0.7850 1
Cr Cr7 2 0.3385 0.0000 0.0172 1
Sn Sn8 4 0.0850 0.2534 0.7868 1
Sn Sn9 2 0.1701 0.0000 0.2862 1
O O10 4 0.0785 0.2493 0.4015 1
O O11 4 0.2431 0.2819 0.6550 1
O O12 4 0.2659 0.2228 0.1569 1
O O13 4 0.4173 0.2548 0.9009 1
O O14 2 0.0205 0.5000 0.6500 1
O O15 2 0.1635 0.0000 0.9069 1
O O16 2 0.1718 0.5000 0.9025 1
O O17 2 0.3336 0.5000 0.3910 1
O O18 2 0.3384 0.0000 0.3983 1
O O19 2 0.4786 0.0000 0.1668 1
O O20 2 0.4946 0.5000 0.1920 1
O O21 2 0.4952 0.5000 0.6832 1
] | 0.215 | 0.052 | 0.114 | 0.056 |
MP | KAlSb4 | data_[K4Al4Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5506]
_cell_length_b [4.2792]
_cell_length_c [18.2899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KAlSb4]
_chemical_formula_sum '[K4 Al4 Sb16]'
_cell_volume [825.7547]
_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 0.1764 0.7500 0.5656 1
Al Al1 4 0.1808 0.2500 0.8684 1
Sb Sb2 4 0.0358 0.7500 0.0497 1
Sb Sb3 4 0.0702 0.2500 0.2529 1
Sb Sb4 4 0.1129 0.2500 0.7254 1
Sb Sb5 4 0.1712 0.2500 0.3991 1
] | 0.245 | 0.0 | 0.1253 | 0.0 |
MP | SiO2 | data_[Si72O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [13.6872]
_cell_length_b [17.7590]
_cell_length_c [18.0680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si72 O144]'
_cell_volume [4391.8013]
_cell_formula_units_Z [72]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 32 0.1128 0.1249 0.3097 1
Si Si1 16 0.1100 0.0000 0.1841 1
Si Si2 16 0.1990 0.0000 0.4111 1
Si Si3 8 0.2500 0.2500 0.2500 1
O O4 32 0.1264 0.0749 0.2346 1
O O5 32 0.1426 0.0751 0.3819 1
O O6 32 0.1823 0.1985 0.3040 1
O O7 16 0.0000 0.1524 0.3181 1
O O8 16 0.1879 0.0000 0.1169 1
O O9 8 0.0000 0.0000 0.1497 1
O O10 8 0.1981 0.0000 0.5000 1
] | 5.873 | 0.021 | 0.7137 | 0.0275 |
MP | Li(CoO2)2 | data_[Li6Co12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7135]
_cell_length_b [5.7135]
_cell_length_c [14.2324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li(CoO2)2]
_chemical_formula_sum '[Li6 Co12 O24]'
_cell_volume [402.3588]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.1214 1
Li Li1 3 0.0000 0.0000 0.5000 1
Co Co2 9 0.0047 0.5024 0.0010 1
Co Co3 3 0.0000 0.0000 0.8786 1
O O4 9 0.0275 0.5138 0.2627 1
O O5 9 0.1811 0.3622 0.0688 1
O O6 3 0.0000 0.0000 0.2631 1
O O7 3 0.0000 0.0000 0.7395 1
] | 0.597 | 0.043 | 0.23 | 0.0483 |
MP | Sr2Ti6N2O11 | data_[Sr4Ti12N4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.9804]
_cell_length_b [3.8793]
_cell_length_c [9.2740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sr2Ti6N2O11]
_chemical_formula_sum '[Sr4 Ti12 N4 O22]'
_cell_volume [532.7317]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0513 0.5000 0.7642 1
Sr Sr1 2 0.4549 0.0000 0.2258 1
Ti Ti2 2 0.1223 0.0000 0.0898 1
Ti Ti3 2 0.1654 0.0000 0.4480 1
Ti Ti4 2 0.2479 0.0000 0.7692 1
Ti Ti5 2 0.2665 0.5000 0.2341 1
Ti Ti6 2 0.3300 0.5000 0.5618 1
Ti Ti7 2 0.3828 0.5000 0.9023 1
N N8 2 0.2940 0.0000 0.5748 1
N N9 2 0.3616 0.0000 0.8914 1
O O10 2 0.0008 0.0000 0.0049 1
O O11 2 0.0689 0.0000 0.2887 1
O O12 2 0.1150 0.0000 0.6115 1
O O13 2 0.1407 0.5000 0.1146 1
O O14 2 0.1570 0.0000 0.9047 1
O O15 2 0.1982 0.5000 0.4256 1
O O16 2 0.2434 0.0000 0.2372 1
O O17 2 0.2540 0.5000 0.7608 1
O O18 2 0.3400 0.5000 0.0983 1
O O19 2 0.3739 0.5000 0.3838 1
O O20 2 0.4315 0.5000 0.7086 1
] | 1.777 | 0.028 | 0.4294 | 0.0345 |
MP | TmSbMo2O9 | data_[Tm8Sb8Mo16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Sb 2.0500 1.4500 0.8300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9977]
_cell_length_b [14.2176]
_cell_length_c [10.7625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TmSbMo2O9]
_chemical_formula_sum '[Tm8 Sb8 Mo16 O72]'
_cell_volume [1653.3274]
_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
[
Tm Tm0 4 0.0000 0.1264 0.2500 1
Tm Tm1 4 0.0000 0.3291 0.7500 1
Sb Sb2 8 0.1350 0.4819 0.5341 1
Mo Mo3 8 0.1525 0.1068 0.0258 1
Mo Mo4 8 0.2460 0.1876 0.6933 1
O O5 8 0.0177 0.4402 0.6016 1
O O6 8 0.0810 0.0130 0.8979 1
O O7 8 0.0825 0.2150 0.9297 1
O O8 8 0.1147 0.2632 0.2697 1
O O9 8 0.1305 0.0895 0.1754 1
O O10 8 0.1412 0.1639 0.4994 1
O O11 8 0.1755 0.2692 0.7504 1
O O12 8 0.1856 0.4078 0.9197 1
O O13 8 0.2154 0.4241 0.2028 1
] | 3.207 | 0.022 | 0.5641 | 0.0285 |
MP | Li4Mn2Fe3Sn3O16 | data_[Li8Mn4Fe6Sn6O32]
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
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5331]
_cell_length_b [6.1617]
_cell_length_c [9.6805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn2Fe3Sn3O16]
_chemical_formula_sum '[Li8 Mn4 Fe6 Sn6 O32]'
_cell_volume [628.1481]
_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 0.1749 0.5000 0.8930 1
Li Li1 2 0.3405 0.0000 0.3990 1
Li Li2 2 0.4849 0.5000 0.9901 1
Li Li3 2 0.4862 0.5000 0.4980 1
Mn Mn4 2 0.1717 0.5000 0.4917 1
Mn Mn5 2 0.3438 0.0000 0.9805 1
Fe Fe6 4 0.4182 0.2497 0.7129 1
Fe Fe7 2 0.3344 0.5000 0.2187 1
Sn Sn8 4 0.0922 0.2495 0.2099 1
Sn Sn9 2 0.1710 0.0000 0.7115 1
O O10 4 0.0786 0.2397 0.6010 1
O O11 4 0.2510 0.2777 0.3394 1
O O12 4 0.2670 0.2170 0.8502 1
O O13 4 0.4195 0.2538 0.0954 1
O O14 2 0.0045 0.0000 0.3107 1
O O15 2 0.0286 0.5000 0.3459 1
O O16 2 0.1665 0.0000 0.0885 1
O O17 2 0.1751 0.5000 0.0966 1
O O18 2 0.3278 0.5000 0.6050 1
O O19 2 0.3387 0.0000 0.6049 1
O O20 2 0.4816 0.0000 0.8502 1
O O21 2 0.4985 0.5000 0.8088 1
] | 0.686 | 0.117 | 0.2511 | 0.1046 |
MP | CrB6P2(H17C3)2 | data_[Cr8B48P16H272C48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [14.6056]
_cell_length_b [17.4450]
_cell_length_c [17.1442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CrB6P2(H17C3)2]
_chemical_formula_sum '[Cr8 B48 P16 H272 C48]'
_cell_volume [4368.2631]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 8 0.1649 0.1061 0.1735 1
B B1 8 0.0077 0.2361 0.6567 1
B B2 8 0.0411 0.1885 0.0917 1
B B3 8 0.1267 0.2441 0.1387 1
B B4 8 0.1299 0.0969 0.3161 1
B B5 8 0.1925 0.1690 0.3690 1
B B6 8 0.2490 0.5995 0.3102 1
P P7 8 0.1204 0.5293 0.6611 1
P P8 8 0.2145 0.6039 0.0713 1
H H9 8 0.0011 0.0411 0.7427 1
H H10 8 0.0120 0.1096 0.8198 1
H H11 8 0.0213 0.6777 0.8720 1
H H12 8 0.0238 0.7472 0.2806 1
H H13 8 0.0380 0.1213 0.1140 1
H H14 8 0.0400 0.7086 0.3896 1
H H15 8 0.0434 0.1967 0.0219 1
H H16 8 0.0457 0.0118 0.8349 1
H H17 8 0.0792 0.5369 0.0287 1
H H18 8 0.0800 0.5325 0.5231 1
H H19 8 0.0809 0.6771 0.0352 1
H H20 8 0.0839 0.6261 0.5651 1
H H21 8 0.0849 0.1159 0.2566 1
H H22 8 0.0955 0.1482 0.3590 1
H H23 8 0.0960 0.2058 0.6853 1
H H24 8 0.1020 0.0376 0.3433 1
H H25 8 0.1033 0.6854 0.1376 1
H H26 8 0.1048 0.5142 0.1280 1
H H27 8 0.1575 0.6569 0.7072 1
H H28 8 0.1680 0.0297 0.5505 1
H H29 8 0.1709 0.7383 0.0690 1
H H30 8 0.1733 0.2209 0.5931 1
H H31 8 0.1748 0.2111 0.1891 1
H H32 8 0.1868 0.6133 0.9331 1
H H33 8 0.1873 0.2338 0.3453 1
H H34 8 0.1875 0.5779 0.5404 1
H H35 8 0.1884 0.5848 0.7770 1
H H36 8 0.1953 0.1614 0.4390 1
H H37 8 0.2090 0.1608 0.9594 1
H H38 8 0.2126 0.0583 0.9522 1
H H39 8 0.2142 0.5427 0.3371 1
H H40 8 0.2143 0.6538 0.3504 1
H H41 8 0.2187 0.6179 0.2457 1
H H42 8 0.2417 0.1005 0.6932 1
C C43 8 0.0036 0.5496 0.6942 1
C C44 8 0.1180 0.5702 0.5629 1
C C45 8 0.1344 0.5230 0.0699 1
C C46 8 0.1344 0.6843 0.0794 1
C C47 8 0.1879 0.5997 0.7150 1
C C48 8 0.2487 0.6097 0.9690 1
] | 0.752 | 0.131 | 0.2658 | 0.114 |
MP | Li4MnFe3(PO4)4 | data_[Li8Mn2Fe6P8O32]
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
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 [P-1]
_cell_length_a [7.7296]
_cell_length_b [7.7405]
_cell_length_c [10.5170]
_cell_angle_alpha [90.0798]
_cell_angle_beta [90.0541]
_cell_angle_gamma [103.9892]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4MnFe3(PO4)4]
_chemical_formula_sum '[Li8 Mn2 Fe6 P8 O32]'
_cell_volume [610.5791]
_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 0.2495 0.2502 0.4995 1
Li Li1 2 0.2496 0.7500 0.0005 1
Li Li2 1 0.0000 0.0000 0.0000 1
Li Li3 1 0.0000 0.5000 0.5000 1
Li Li4 1 0.5000 0.0000 0.5000 1
Li Li5 1 0.5000 0.5000 0.0000 1
Mn Mn6 2 0.3853 0.6358 0.7176 1
Fe Fe7 2 0.1124 0.3621 0.2174 1
Fe Fe8 2 0.1130 0.8634 0.2824 1
Fe Fe9 2 0.3872 0.1370 0.7826 1
P P10 2 0.1647 0.4146 0.9057 1
P P11 2 0.1663 0.9184 0.5955 1
P P12 2 0.3313 0.5834 0.4034 1
P P13 2 0.3326 0.0826 0.0951 1
O O14 2 0.0036 0.2537 0.9022 1
O O15 2 0.0066 0.7555 0.5994 1
O O16 2 0.1297 0.5830 0.8358 1
O O17 2 0.1304 0.0865 0.6650 1
O O18 2 0.1635 0.6199 0.3342 1
O O19 2 0.1651 0.1179 0.1654 1
O O20 2 0.2271 0.9788 0.4580 1
O O21 2 0.2276 0.4776 0.0424 1
O O22 2 0.2705 0.5222 0.5407 1
O O23 2 0.2713 0.0211 0.9580 1
O O24 2 0.3332 0.3796 0.8357 1
O O25 2 0.3364 0.8875 0.6652 1
O O26 2 0.3627 0.4137 0.3340 1
O O27 2 0.3681 0.9151 0.1654 1
O O28 2 0.4945 0.2443 0.0980 1
O O29 2 0.4945 0.7432 0.4008 1
] | 3.864 | 0.002 | 0.6093 | 0.0042 |
MP | Fe3H4(S2O9)2 | data_[Fe6H8S8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1920]
_cell_length_b [14.5588]
_cell_length_c [9.7738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe3H4(S2O9)2]
_chemical_formula_sum '[Fe6 H8 S8 O36]'
_cell_volume [644.8897]
_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
[
Fe Fe0 4 0.2775 0.1530 0.5261 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
H H2 4 0.1286 0.6730 0.4532 1
H H3 4 0.3584 0.6081 0.4377 1
S S4 4 0.0121 0.6708 0.7302 1
S S5 4 0.4040 0.5672 0.1779 1
O O6 4 0.0184 0.0719 0.8016 1
O O7 4 0.1000 0.1972 0.6599 1
O O8 4 0.1134 0.6051 0.1435 1
O O9 4 0.1586 0.2216 0.9208 1
O O10 4 0.2317 0.6140 0.4861 1
O O11 4 0.3276 0.7017 0.8040 1
O O12 4 0.3701 0.0253 0.6079 1
O O13 4 0.4161 0.0626 0.1492 1
O O14 4 0.4538 0.1298 0.3852 1
] | 1.205 | 0.015 | 0.3499 | 0.021 |
MP | PdPbF4 | data_[Pd4Pb4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.9891]
_cell_length_b [5.9891]
_cell_length_c [10.9491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [PdPbF4]
_chemical_formula_sum '[Pd4 Pb4 F16]'
_cell_volume [392.7399]
_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
[
Pd Pd0 4 0.0000 0.5000 0.0000 1
Pb Pb1 4 0.0000 0.0000 0.2500 1
F F2 16 0.1687 0.3313 0.3698 1
] | 1.099 | 0.0 | 0.3323 | 0.0 |
MP | Tb2B4O9 | data_[Tb40B80O180]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.3950]
_cell_length_b [4.4362]
_cell_length_c [24.9610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tb2B4O9]
_chemical_formula_sum '[Tb40 B80 O180]'
_cell_volume [2770.0950]
_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
[
Tb Tb0 8 0.0118 0.3293 0.1786 1
Tb Tb1 8 0.0646 0.2002 0.5720 1
Tb Tb2 8 0.1408 0.3229 0.2924 1
Tb Tb3 8 0.1540 0.2316 0.4611 1
Tb Tb4 8 0.2155 0.2056 0.6293 1
B B5 8 0.0298 0.1856 0.4345 1
B B6 8 0.0522 0.1782 0.7753 1
B B7 8 0.0727 0.3011 0.9697 1
B B8 8 0.0916 0.1314 0.8765 1
B B9 8 0.0991 0.1740 0.6923 1
B B10 8 0.1456 0.3074 0.1628 1
B B11 8 0.1472 0.2777 0.0588 1
B B12 8 0.1954 0.1578 0.8663 1
B B13 8 0.2421 0.2769 0.0389 1
B B14 8 0.2487 0.3301 0.2182 1
O O15 8 0.0218 0.3114 0.0856 1
O O16 8 0.0246 0.1216 0.9567 1
O O17 8 0.0463 0.1764 0.6595 1
O O18 8 0.0517 0.1428 0.2739 1
O O19 8 0.0618 0.1441 0.3891 1
O O20 8 0.0627 0.3781 0.4792 1
O O21 8 0.0650 0.3147 0.8313 1
O O22 8 0.0965 0.2916 0.7469 1
O O23 8 0.1065 0.1451 0.0158 1
O O24 8 0.1083 0.2996 0.9274 1
O O25 8 0.1190 0.1484 0.2012 1
O O26 8 0.1294 0.1702 0.1090 1
O O27 8 0.1366 0.3591 0.6645 1
O O28 8 0.1425 0.0040 0.8639 1
O O29 8 0.1525 0.4033 0.5555 1
O O30 8 0.1974 0.4723 0.8662 1
O O31 8 0.1990 0.1136 0.0555 1
O O32 8 0.2045 0.2595 0.1723 1
O O33 8 0.2125 0.0182 0.8134 1
O O34 8 0.2230 0.4384 0.9860 1
O O35 8 0.2289 0.0220 0.9185 1
O O36 8 0.2291 0.4592 0.7567 1
O O37 4 0.0000 0.3211 0.7500 1
] | 5.514 | 0.011 | 0.6977 | 0.0164 |
MP | Y3CuSnS7 | data_[Y6Cu2Sn2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.7688]
_cell_length_b [9.7688]
_cell_length_c [6.2813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Y3CuSnS7]
_chemical_formula_sum '[Y6 Cu2 Sn2 S14]'
_cell_volume [519.1133]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.1511 0.7914 0.8738 1
Cu Cu1 2 0.0000 0.0000 0.4898 1
Sn Sn2 2 0.3333 0.6667 0.3088 1
S S3 6 0.0823 0.5199 0.1267 1
S S4 6 0.1157 0.8538 0.4561 1
S S5 2 0.3333 0.6667 0.6919 1
] | 1.489 | 0.013 | 0.3921 | 0.0188 |
MP | La7V2BO17 | data_[La28V8B4O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
V 1.6300 1.3500 0.7775
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 [7.1045]
_cell_length_b [18.4184]
_cell_length_c [13.9009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La7V2BO17]
_chemical_formula_sum '[La28 V8 B4 O68]'
_cell_volume [1672.0364]
_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
[
La La0 4 0.1865 0.6548 0.4261 1
La La1 4 0.2013 0.7233 0.1791 1
La La2 4 0.2025 0.5198 0.2094 1
La La3 4 0.2196 0.6311 0.9366 1
La La4 4 0.2889 0.2265 0.5963 1
La La5 4 0.2910 0.0532 0.0147 1
La La6 4 0.3063 0.1074 0.3025 1
V V7 4 0.2209 0.5631 0.6833 1
V V8 4 0.2896 0.1975 0.8366 1
B B9 4 0.2516 0.0692 0.5010 1
O O10 4 0.0164 0.5297 0.7058 1
O O11 4 0.0488 0.6319 0.2418 1
O O12 4 0.0998 0.7315 0.9917 1
O O13 4 0.1090 0.1699 0.7181 1
O O14 4 0.1304 0.5646 0.5461 1
O O15 4 0.1641 0.0798 0.5729 1
O O16 4 0.1665 0.2389 0.9082 1
O O17 4 0.1952 0.0164 0.4228 1
O O18 4 0.2047 0.1448 0.1204 1
O O19 4 0.2941 0.6450 0.7443 1
O O20 4 0.3193 0.6100 0.1246 1
O O21 4 0.3649 0.5423 0.4032 1
O O22 4 0.3724 0.7397 0.3743 1
O O23 4 0.4020 0.1208 0.5012 1
O O24 4 0.4143 0.0033 0.2257 1
O O25 4 0.4342 0.2388 0.3000 1
O O26 4 0.4390 0.1276 0.9107 1
] | 2.841 | 0.013 | 0.5354 | 0.0188 |
MP | LiVF4 | data_[Li6V6F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.8777]
_cell_length_b [7.9815]
_cell_length_c [7.9828]
_cell_angle_alpha [97.0001]
_cell_angle_beta [97.9585]
_cell_angle_gamma [97.8452]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVF4]
_chemical_formula_sum '[Li6 V6 F24]'
_cell_volume [487.3413]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1042 0.8287 0.2699 1
Li Li1 1 0.4027 0.5185 0.7345 1
Li Li2 1 0.4906 0.2360 0.5726 1
Li Li3 1 0.5011 0.7493 0.4350 1
Li Li4 1 0.5646 0.4784 0.2364 1
Li Li5 1 0.7623 0.4416 0.5240 1
V V6 1 0.0815 0.1833 0.4467 1
V V7 1 0.1761 0.4436 0.0851 1
V V8 1 0.4515 0.0829 0.1734 1
V V9 1 0.5592 0.9184 0.8306 1
V V10 1 0.8219 0.5512 0.9131 1
V V11 1 0.9187 0.8305 0.5620 1
F F12 1 0.0367 0.6478 0.0954 1
F F13 1 0.0631 0.3222 0.2525 1
F F14 1 0.0818 0.7179 0.4597 1
F F15 1 0.0853 0.0377 0.6462 1
F F16 1 0.2472 0.0515 0.3170 1
F F17 1 0.2861 0.3351 0.5641 1
F F18 1 0.2954 0.5388 0.9221 1
F F19 1 0.3370 0.2602 0.0710 1
F F20 1 0.3573 0.9119 0.9762 1
F F21 1 0.3607 0.5662 0.2682 1
F F22 1 0.4454 0.7295 0.6550 1
F F23 1 0.4588 0.0761 0.7090 1
F F24 1 0.5404 0.9240 0.3046 1
F F25 1 0.5648 0.2792 0.3573 1
F F26 1 0.6355 0.4359 0.7157 1
F F27 1 0.6509 0.0883 0.0341 1
F F28 1 0.6821 0.7430 0.9371 1
F F29 1 0.7085 0.4644 0.0834 1
F F30 1 0.7198 0.6479 0.4390 1
F F31 1 0.7443 0.9379 0.6724 1
F F32 1 0.9117 0.2927 0.5381 1
F F33 1 0.9254 0.9636 0.3501 1
F F34 1 0.9328 0.6713 0.7449 1
F F35 1 0.9651 0.3640 0.9096 1
] | 1.98 | 0.088 | 0.4529 | 0.0842 |
MP | Sr4S3O | data_[Sr4S3O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.9030]
_cell_length_b [5.9030]
_cell_length_c [5.9030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Sr4S3O]
_chemical_formula_sum '[Sr4 S3 O1]'
_cell_volume [205.6924]
_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
[
Sr Sr0 3 0.0000 0.0000 0.5000 1
Sr Sr1 1 0.5000 0.5000 0.5000 1
S S2 3 0.0000 0.5000 0.5000 1
O O3 1 0.0000 0.0000 0.0000 1
] | 2.111 | 0.144 | 0.4672 | 0.1224 |
MP | KUSiO7 | data_[K2U2Si2O14]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.7649]
_cell_length_b [7.0347]
_cell_length_c [7.0069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2442]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KUSiO7]
_chemical_formula_sum '[K2 U2 Si2 O14]'
_cell_volume [323.2016]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2212 0.5529 0.5596 1
U U1 2 0.1351 0.2427 0.0234 1
Si Si2 2 0.3522 0.7412 0.0720 1
O O3 2 0.0876 0.2338 0.7542 1
O O4 2 0.1557 0.2578 0.2890 1
O O5 2 0.1861 0.5676 0.0042 1
O O6 2 0.1951 0.9227 0.0421 1
O O7 2 0.3937 0.9662 0.6667 1
O O8 2 0.4759 0.7209 0.3069 1
O O9 2 0.4831 0.2552 0.0646 1
] | 0.536 | 0.264 | 0.2146 | 0.1907 |
MP | CaU3(CO10)2 | data_[Ca4U12C8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
U 1.3800 1.7500 0.9913
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1153]
_cell_length_b [17.2519]
_cell_length_c [17.0366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaU3(CO10)2]
_chemical_formula_sum '[Ca4 U12 C8 O80]'
_cell_volume [1914.8712]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2638 0.0187 0.7347 1
U U1 4 0.0250 0.6984 0.5527 1
U U2 4 0.2382 0.7144 0.2701 1
U U3 4 0.3684 0.2410 0.8385 1
C C4 4 0.1951 0.1862 0.1637 1
C C5 4 0.4566 0.6759 0.4838 1
O O6 4 0.0103 0.2068 0.4960 1
O O7 4 0.0265 0.5124 0.7412 1
O O8 4 0.0466 0.2423 0.8391 1
O O9 4 0.0479 0.5987 0.5897 1
O O10 4 0.0840 0.2010 0.2070 1
O O11 4 0.0862 0.5643 0.8675 1
O O12 4 0.0939 0.5032 0.0216 1
O O13 4 0.1221 0.1554 0.0899 1
O O14 4 0.1957 0.0666 0.6033 1
O O15 4 0.2072 0.6147 0.2250 1
O O16 4 0.2809 0.6931 0.8246 1
O O17 4 0.3119 0.7374 0.6641 1
O O18 4 0.3178 0.1422 0.7905 1
O O19 4 0.3478 0.6833 0.5292 1
O O20 4 0.3485 0.1897 0.9741 1
O O21 4 0.3572 0.0125 0.1730 1
O O22 4 0.3688 0.0099 0.2480 1
O O23 4 0.3783 0.6563 0.4049 1
O O24 4 0.3886 0.2043 0.2044 1
O O25 4 0.4216 0.1639 0.3863 1
] | 0.098 | 0.586 | 0.0634 | 0.3279 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.