Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | Na4Si2Te5 | data_[Na32Si16Te40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.2484]
_cell_length_b [12.9676]
_cell_length_c [15.0680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na4Si2Te5]
_chemical_formula_sum '[Na32 Si16 Te40]'
_cell_volume [2782.2158]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0127 0.1562 0.2349 1
Na Na1 4 0.0951 0.1228 0.9518 1
Na Na2 4 0.0969 0.6218 0.9400 1
Na Na3 4 0.1969 0.5890 0.6393 1
Na Na4 4 0.2896 0.1428 0.3481 1
Na Na5 4 0.3821 0.6349 0.0340 1
Na Na6 4 0.4223 0.1352 0.0724 1
Na Na7 4 0.4925 0.0928 0.7296 1
Si Si8 4 0.1758 0.0579 0.7090 1
Si Si9 4 0.2213 0.1596 0.5868 1
Si Si10 4 0.2778 0.5915 0.4092 1
Si Si11 4 0.3188 0.6928 0.2863 1
Te Te12 4 0.0100 0.0956 0.7480 1
Te Te13 4 0.1034 0.1276 0.4611 1
Te Te14 4 0.1116 0.6283 0.4491 1
Te Te15 4 0.1927 0.6348 0.1660 1
Te Te16 4 0.2138 0.1583 0.1474 1
Te Te17 4 0.2921 0.6224 0.8296 1
Te Te18 4 0.2938 0.0917 0.8402 1
Te Te19 4 0.3845 0.1153 0.5396 1
Te Te20 4 0.3905 0.6161 0.5378 1
Te Te21 4 0.4810 0.6585 0.2347 1
] | 1.93 | 0.4473 |
MP | CaBiClO2 | data_[Ca2Bi2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
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 [6.5134]
_cell_length_b [4.1715]
_cell_length_c [7.8255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaBiClO2]
_chemical_formula_sum '[Ca2 Bi2 Cl2 O4]'
_cell_volume [205.5821]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3293 0.7500 0.0788 1
Bi Bi1 2 0.3243 0.7500 0.5929 1
Cl Cl2 2 0.0556 0.2500 0.8150 1
O O3 2 0.4709 0.2500 0.5981 1
O O4 2 0.4886 0.2500 0.1428 1
] | 3.624 | 0.5936 |
MP | CuH36C8(N5O4)2 | data_[Cu4H144C32N40O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.9495]
_cell_length_b [7.0415]
_cell_length_c [13.4524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7146]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH36C8(N5O4)2]
_chemical_formula_sum '[Cu4 H144 C32 N40 O32]'
_cell_volume [2183.8052]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.3020 0.2500 1
H H1 8 0.0213 0.1289 0.6732 1
H H2 8 0.0370 0.2956 0.4481 1
H H3 8 0.0413 0.3481 0.6269 1
H H4 8 0.0506 0.1268 0.5667 1
H H5 8 0.0755 0.3096 0.8485 1
H H6 8 0.0807 0.0603 0.8764 1
H H7 8 0.1058 0.3425 0.3606 1
H H8 8 0.1243 0.2259 0.9643 1
H H9 8 0.1356 0.4884 0.0530 1
H H10 8 0.1477 0.0496 0.1115 1
H H11 8 0.1505 0.2901 0.5514 1
H H12 8 0.1932 0.2829 0.3406 1
H H13 8 0.1943 0.1698 0.7400 1
H H14 8 0.1972 0.0402 0.5660 1
H H15 8 0.1989 0.3699 0.7961 1
H H16 8 0.2037 0.3002 0.2219 1
H H17 8 0.2192 0.0710 0.9153 1
H H18 8 0.2274 0.4513 0.5218 1
C C19 8 0.0223 0.2072 0.6034 1
C C20 8 0.0466 0.2662 0.0655 1
C C21 8 0.0819 0.2030 0.9103 1
C C22 8 0.1188 0.3074 0.2243 1
N N23 8 0.0023 0.2974 0.1053 1
N N24 8 0.0365 0.2198 0.9630 1
N N25 8 0.0841 0.3116 0.2857 1
N N26 8 0.1038 0.2766 0.1208 1
N N27 8 0.1780 0.3393 0.2681 1
O O28 8 0.1479 0.4106 0.5121 1
O O29 8 0.1718 0.0659 0.6129 1
O O30 8 0.2097 0.2349 0.8073 1
O O31 8 0.2298 0.0371 0.4638 1
] | 0.972 | 0.3097 |
MP | LiMnH2OF4 | data_[Li4Mn4H8O4F16]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4337]
_cell_length_b [12.4910]
_cell_length_c [5.5154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMnH2OF4]
_chemical_formula_sum '[Li4 Mn4 H8 O4 F16]'
_cell_volume [374.3482]
_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 0.2179 0.2500 0.2345 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
H H2 8 0.0851 0.6869 0.1318 1
O O3 4 0.0395 0.7500 0.0369 1
F F4 8 0.0324 0.6412 0.6064 1
F F5 8 0.2188 0.5425 0.1843 1
] | 1.951 | 0.4497 |
MP | Li2P5WO15 | data_[Li8P20W4O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.6173]
_cell_length_b [11.4459]
_cell_length_c [13.9249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2P5WO15]
_chemical_formula_sum '[Li8 P20 W4 O60]'
_cell_volume [1185.6533]
_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 0.0070 0.2407 0.7950 1
Li Li1 4 0.3308 0.1301 0.9343 1
P P2 4 0.1444 0.4334 0.9426 1
P P3 4 0.1515 0.1975 0.4721 1
P P4 4 0.2169 0.3960 0.1640 1
P P5 4 0.3323 0.1050 0.6720 1
P P6 4 0.4495 0.3749 0.4701 1
W W7 4 0.0546 0.1273 0.2244 1
O O8 4 0.0266 0.4523 0.1723 1
O O9 4 0.0317 0.2792 0.5099 1
O O10 4 0.0552 0.1251 0.0743 1
O O11 4 0.0633 0.1217 0.8953 1
O O12 4 0.0799 0.1276 0.3809 1
O O13 4 0.1704 0.3475 0.8666 1
O O14 4 0.1989 0.3657 0.0510 1
O O15 4 0.2346 0.1034 0.5581 1
O O16 4 0.2383 0.0225 0.7276 1
O O17 4 0.2461 0.2804 0.2215 1
O O18 4 0.3076 0.4754 0.4559 1
O O19 4 0.3315 0.2576 0.4500 1
O O20 4 0.3567 0.4863 0.2001 1
O O21 4 0.3589 0.2280 0.7122 1
O O22 4 0.4707 0.0057 0.4342 1
] | 4.17 | 0.628 |
MP | CuPO3 | data_[Cu8P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6108]
_cell_length_b [5.5720]
_cell_length_c [14.0855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuPO3]
_chemical_formula_sum '[Cu8 P8 O24]'
_cell_volume [527.1977]
_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
[
Cu Cu0 4 0.2279 0.6241 0.0140 1
Cu Cu1 4 0.2529 0.1399 0.8530 1
P P2 4 0.2938 0.1242 0.1058 1
P P3 4 0.2988 0.6450 0.7920 1
O O4 4 0.1479 0.1796 0.5456 1
O O5 4 0.1557 0.6606 0.2843 1
O O6 4 0.2087 0.5158 0.6760 1
O O7 4 0.3390 0.5568 0.5402 1
O O8 4 0.3507 0.0409 0.3794 1
O O9 4 0.4982 0.2388 0.1993 1
] | 1.748 | 0.4258 |
MP | IF7 | data_[I4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P222_1]
_cell_length_a [7.5377]
_cell_length_b [7.8027]
_cell_length_c [7.5965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [17]
_chemical_formula_structural [IF7]
_chemical_formula_sum '[I4 F28]'
_cell_volume [446.7840]
_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
[
I I0 2 0.2657 0.0000 0.5000 1
I I1 2 0.2669 0.5000 0.0000 1
F F2 4 0.2034 0.2335 0.4866 1
F F3 4 0.2057 0.2665 0.0009 1
F F4 4 0.2432 0.4724 0.2413 1
F F5 4 0.2471 0.0441 0.7395 1
F F6 4 0.4679 0.1157 0.4128 1
F F7 4 0.4690 0.3815 0.9151 1
F F8 2 0.0164 0.0000 0.5000 1
F F9 2 0.0177 0.5000 0.0000 1
] | 1.732 | 0.4239 |
MP | Cs3Cr2Cl9 | data_[Cs6Cr4Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.4436]
_cell_length_b [7.4436]
_cell_length_c [18.4754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs3Cr2Cl9]
_chemical_formula_sum '[Cs6 Cr4 Cl18]'
_cell_volume [886.5165]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.3333 0.6667 0.4272 1
Cs Cs1 2 0.0000 0.0000 0.2500 1
Cr Cr2 4 0.3333 0.6667 0.6630 1
Cl Cl3 12 0.1836 0.3672 0.5964 1
Cl Cl4 6 0.0461 0.5231 0.7500 1
] | 0.269 | 0.134 |
MP | CsErO2 | data_[Cs2Er2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5198]
_cell_length_b [3.5198]
_cell_length_c [13.6980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsErO2]
_chemical_formula_sum '[Cs2 Er2 O4]'
_cell_volume [146.9699]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.7500 1
Er Er1 2 0.0000 0.0000 0.0000 1
O O2 4 0.3333 0.6667 0.4185 1
] | 2.801 | 0.532 |
MP | Li2Mn2FeO6 | data_[Li6Mn6Fe3O18]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6344]
_cell_length_b [6.6671]
_cell_length_c [8.6639]
_cell_angle_alpha [70.8918]
_cell_angle_beta [70.8704]
_cell_angle_gamma [82.5229]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn2FeO6]
_chemical_formula_sum '[Li6 Mn6 Fe3 O18]'
_cell_volume [342.0032]
_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 2 0.1637 0.5030 0.3289 1
Li Li1 2 0.1688 0.8344 0.9987 1
Li Li2 2 0.4972 0.8384 0.6714 1
Mn Mn3 2 0.1633 0.8361 0.5015 1
Mn Mn4 2 0.1650 0.1646 0.1607 1
Mn Mn5 2 0.4976 0.8281 0.1681 1
Fe Fe6 2 0.1713 0.5042 0.8330 1
Fe Fe7 1 0.5000 0.5000 0.5000 1
O O8 2 0.1441 0.8184 0.7716 1
O O9 2 0.1504 0.4730 0.0868 1
O O10 2 0.1518 0.1490 0.3931 1
O O11 2 0.1728 0.5300 0.5852 1
O O12 2 0.1878 0.1789 0.9286 1
O O13 2 0.1927 0.8521 0.2276 1
O O14 2 0.4721 0.8277 0.4142 1
O O15 2 0.4785 0.1400 0.0885 1
O O16 2 0.4936 0.4875 0.7363 1
] | 0.012 | 0.0122 |
MP | CaPHO4 | data_[Ca8P8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [10.1941]
_cell_length_b [6.9588]
_cell_length_c [11.2391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaPHO4]
_chemical_formula_sum '[Ca8 P8 H8 O32]'
_cell_volume [688.5555]
_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 4 0.0398 0.5125 0.7473 1
Ca Ca1 4 0.3023 0.6895 0.5657 1
P P2 4 0.1041 0.2497 0.0610 1
P P3 4 0.3304 0.0087 0.7991 1
H H4 4 0.3545 0.0805 0.4166 1
H H5 4 0.3580 0.6340 0.8693 1
O O6 4 0.0225 0.7299 0.9007 1
O O7 4 0.0453 0.2234 0.4072 1
O O8 4 0.1830 0.0568 0.1198 1
O O9 4 0.2224 0.5234 0.3556 1
O O10 4 0.2236 0.0761 0.6354 1
O O11 4 0.3135 0.5493 0.9129 1
O O12 4 0.3941 0.6825 0.2830 1
O O13 4 0.4454 0.1672 0.8748 1
] | 5.052 | 0.6757 |
MP | Li3Fe4(BO3)4 | data_[Li3Fe4B4O12]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2384]
_cell_length_b [5.2603]
_cell_length_c [10.0329]
_cell_angle_alpha [88.5345]
_cell_angle_beta [89.6181]
_cell_angle_gamma [60.1917]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Fe4(BO3)4]
_chemical_formula_sum '[Li3 Fe4 B4 O12]'
_cell_volume [239.7992]
_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 0.0107 0.6561 0.9043 1
Li Li1 1 0.0254 0.3260 0.1662 1
Li Li2 1 0.9775 0.3499 0.6626 1
Fe Fe3 1 0.3245 0.6734 0.6298 1
Fe Fe4 1 0.3388 0.9911 0.8791 1
Fe Fe5 1 0.6610 0.3264 0.3845 1
Fe Fe6 1 0.6887 0.9951 0.1314 1
B B7 1 0.3351 0.9917 0.3767 1
B B8 1 0.3387 0.6669 0.1272 1
B B9 1 0.6576 1.0000 0.6300 1
B B10 1 0.6658 0.3307 0.8757 1
O O11 1 0.0595 0.2310 0.3595 1
O O12 1 0.0914 0.6403 0.1123 1
O O13 1 0.3311 0.9284 0.0919 1
O O14 1 0.3712 0.7265 0.4249 1
O O15 1 0.3870 0.0286 0.6677 1
O O16 1 0.3967 0.5792 0.8404 1
O O17 1 0.5793 0.0159 0.3413 1
O O18 1 0.6029 0.4260 0.1750 1
O O19 1 0.6629 0.2569 0.5854 1
O O20 1 0.6705 0.0755 0.9191 1
O O21 1 0.9123 0.7396 0.6371 1
O O22 1 0.9229 0.3404 0.8645 1
] | 1.518 | 0.3961 |
MP | CeBiW2O9 | data_[Ce8Bi8W16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4060]
_cell_length_b [10.0270]
_cell_length_c [13.8962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CeBiW2O9]
_chemical_formula_sum '[Ce8 Bi8 W16 O72]'
_cell_volume [1413.6962]
_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
[
Ce Ce0 8 0.1485 0.0234 0.6166 1
Bi Bi1 8 0.0645 0.4097 0.6380 1
W W2 8 0.0710 0.2366 0.3651 1
W W3 8 0.2046 0.2084 0.8819 1
O O4 8 0.0180 0.1988 0.8833 1
O O5 8 0.0750 0.3826 0.4483 1
O O6 8 0.0787 0.0879 0.4492 1
O O7 8 0.1314 0.2182 0.1298 1
O O8 8 0.1353 0.3805 0.8058 1
O O9 8 0.2108 0.0719 0.7970 1
O O10 8 0.2295 0.3754 0.9960 1
O O11 8 0.2485 0.2438 0.3587 1
O O12 4 0.0000 0.1132 0.2500 1
O O13 4 0.0000 0.3615 0.2500 1
] | 0.148 | 0.0866 |
MP | LiNi4(PO4)3 | data_[Li4Ni16P12O48]
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 [I-42d]
_cell_length_a [6.6043]
_cell_length_b [6.6043]
_cell_length_c [18.4222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [LiNi4(PO4)3]
_chemical_formula_sum '[Li4 Ni16 P12 O48]'
_cell_volume [803.5102]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Ni Ni1 8 0.0000 0.0000 0.2722 1
Ni Ni2 8 0.2452 0.2500 0.6250 1
P P3 8 0.1475 0.7500 0.1250 1
P P4 4 0.0000 0.0000 0.5000 1
O O5 16 0.0015 0.2155 0.1915 1
O O6 16 0.0509 0.1959 0.5434 1
O O7 16 0.0579 0.2325 0.3543 1
] | 3.695 | 0.5984 |
MP | Tl2V(SO5)2 | data_[Tl4V2S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.7557]
_cell_length_b [11.8126]
_cell_length_c [9.3405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Tl2V(SO5)2]
_chemical_formula_sum '[Tl4 V2 S4 O20]'
_cell_volume [516.0205]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0880 0.5871 0.6052 1
Tl Tl1 2 0.2574 0.4407 0.1658 1
V V2 2 0.1178 0.2512 0.8028 1
S S3 2 0.3277 0.6948 0.9539 1
S S4 2 0.4811 0.8214 0.4293 1
O O5 2 0.0535 0.8776 0.1211 1
O O6 2 0.1614 0.6759 0.0757 1
O O7 2 0.1699 0.7629 0.8353 1
O O8 2 0.1906 0.1186 0.7605 1
O O9 2 0.2302 0.7470 0.3670 1
O O10 2 0.3358 0.3387 0.6927 1
O O11 2 0.3459 0.2612 0.4496 1
O O12 2 0.3940 0.9345 0.4643 1
O O13 2 0.4070 0.2650 0.9805 1
O O14 2 0.4149 0.5840 0.9089 1
] | 0.617 | 0.2349 |
MP | HfSnPd | data_[Hf4Sn4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3635]
_cell_length_b [6.3635]
_cell_length_c [6.3635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HfSnPd]
_chemical_formula_sum '[Hf4 Sn4 Pd4]'
_cell_volume [257.6851]
_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
[
Hf Hf0 4 0.0000 0.0000 0.0000 1
Sn Sn1 4 0.0000 0.0000 0.5000 1
Pd Pd2 4 0.2500 0.2500 0.7500 1
] | 0.034 | 0.0279 |
MP | Li2MnCr(PO4)2 | data_[Li4Mn2Cr2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7836]
_cell_length_b [6.2584]
_cell_length_c [10.4225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2MnCr(PO4)2]
_chemical_formula_sum '[Li4 Mn2 Cr2 P4 O16]'
_cell_volume [311.9246]
_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 0.5000 1
Li Li1 2 0.5000 0.0000 0.0000 1
Mn Mn2 2 0.4729 0.2500 0.7184 1
Cr Cr3 2 0.0476 0.2500 0.2164 1
P P4 2 0.0814 0.7500 0.0895 1
P P5 2 0.4082 0.7500 0.5958 1
O O6 4 0.2180 0.5533 0.1596 1
O O7 4 0.2810 0.5493 0.6622 1
O O8 2 0.1964 0.7500 0.9504 1
O O9 2 0.2400 0.2500 0.9077 1
O O10 2 0.2673 0.2500 0.3961 1
O O11 2 0.2899 0.7500 0.4553 1
] | 2.341 | 0.4905 |
MP | CoCl6 | data_[Co2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [10.0601]
_cell_length_b [12.8506]
_cell_length_c [43.4117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CoCl6]
_chemical_formula_sum '[Co2 Cl12]'
_cell_volume [5612.1952]
_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
[
Co Co0 2 0.0000 0.0000 0.0000 1
Cl Cl1 8 0.1516 0.1160 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.2500 1
] | 0.262 | 0.1315 |
MP | K2Mo6H2Cl14O | data_[K8Mo24H8Cl56O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [20.9098]
_cell_length_b [16.2433]
_cell_length_c [9.6489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K2Mo6H2Cl14O]
_chemical_formula_sum '[K8 Mo24 H8 Cl56 O4]'
_cell_volume [2987.6376]
_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 0.0011 0.0499 0.5366 1
K K1 4 0.4996 0.0564 0.2518 1
Mo Mo2 4 0.1489 0.3201 0.2882 1
Mo Mo3 4 0.1824 0.1209 0.4310 1
Mo Mo4 4 0.1894 0.2851 0.6657 1
Mo Mo5 4 0.2985 0.2089 0.3161 1
Mo Mo6 4 0.3126 0.3650 0.5651 1
Mo Mo7 4 0.3410 0.1758 0.6880 1
H H8 4 0.0358 0.2089 0.7814 1
H H9 4 0.4545 0.2875 0.2158 1
Cl Cl10 4 0.0557 0.4104 0.1107 1
Cl Cl11 4 0.0788 0.2598 0.4303 1
Cl Cl12 4 0.1004 0.0046 0.3705 1
Cl Cl13 4 0.1318 0.3138 0.8373 1
Cl Cl14 4 0.1533 0.1617 0.1616 1
Cl Cl15 4 0.2084 0.4433 0.5416 1
Cl Cl16 4 0.2425 0.1028 0.7205 1
Cl Cl17 4 0.2704 0.3669 0.2753 1
Cl Cl18 4 0.3264 0.3073 0.8270 1
Cl Cl19 4 0.3357 0.0789 0.4825 1
Cl Cl20 4 0.3683 0.1849 0.1680 1
Cl Cl21 4 0.3902 0.4830 0.6560 1
Cl Cl22 4 0.4160 0.2716 0.6113 1
Cl Cl23 4 0.4355 0.1015 0.8842 1
O O24 4 0.4938 0.3241 0.2266 1
] | 1.059 | 0.3254 |
MP | CaCO3 | data_[Ca10C10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [6.3936]
_cell_length_b [7.6970]
_cell_length_c [12.7417]
_cell_angle_alpha [93.7710]
_cell_angle_beta [98.9208]
_cell_angle_gamma [106.2214]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaCO3]
_chemical_formula_sum '[Ca10 C10 O30]'
_cell_volume [590.8520]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0268 0.4818 0.7875 1
Ca Ca1 2 0.0896 0.0713 0.1723 1
Ca Ca2 2 0.2272 0.1201 0.6186 1
Ca Ca3 2 0.3363 0.6497 0.5574 1
Ca Ca4 2 0.4874 0.2489 0.9785 1
C C5 2 0.0581 0.7372 0.0061 1
C C6 2 0.1237 0.3217 0.4010 1
C C7 2 0.2166 0.8391 0.3844 1
C C8 2 0.4500 0.9711 0.7994 1
C C9 2 0.4981 0.5203 0.7893 1
O O10 2 0.0309 0.1772 0.3359 1
O O11 2 0.0420 0.4597 0.3976 1
O O12 2 0.0875 0.8274 0.2924 1
O O13 2 0.0952 0.1884 0.9785 1
O O14 2 0.1360 0.7540 0.9168 1
O O15 2 0.1461 0.6557 0.0777 1
O O16 2 0.1485 0.8820 0.4714 1
O O17 2 0.2970 0.3363 0.4739 1
O O18 2 0.2974 0.4053 0.2122 1
O O19 2 0.3268 0.0808 0.8037 1
O O20 2 0.3511 0.4599 0.7019 1
O O21 2 0.3972 0.7961 0.3925 1
O O22 2 0.4185 0.0363 0.1119 1
O O23 2 0.4224 0.5047 0.8801 1
O O24 2 0.4491 0.8795 0.7118 1
] | 4.925 | 0.6694 |
MP | Zn2PHO5 | data_[Zn4P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6113]
_cell_length_b [5.7576]
_cell_length_c [6.5862]
_cell_angle_alpha [77.9301]
_cell_angle_beta [77.6667]
_cell_angle_gamma [87.3430]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn2PHO5]
_chemical_formula_sum '[Zn4 P2 H2 O10]'
_cell_volume [203.2778]
_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 0.0281 0.7401 0.8117 1
Zn Zn1 2 0.3870 0.2509 0.5001 1
P P2 2 0.1630 0.7493 0.2767 1
H H3 2 0.4291 0.9200 0.8205 1
O O4 2 0.0295 0.2490 0.5133 1
O O5 2 0.0582 0.6107 0.1346 1
O O6 2 0.2243 0.0053 0.1528 1
O O7 2 0.3578 0.8967 0.7022 1
O O8 2 0.3988 0.6208 0.3346 1
] | 3.239 | 0.5665 |
MP | CsSbWO6 | data_[Cs4Sb4W4O24]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.3280]
_cell_length_b [10.5118]
_cell_length_c [7.4438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [CsSbWO6]
_chemical_formula_sum '[Cs4 Sb4 W4 O24]'
_cell_volume [573.4061]
_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 0.2500 0.6321 0.0149 1
Sb Sb1 4 0.0000 0.0000 0.0011 1
W W2 4 0.2500 0.2498 0.2518 1
O O3 8 0.0616 0.1276 0.1922 1
O O4 8 0.0626 0.1270 0.8090 1
O O5 4 0.2500 0.1918 0.5008 1
O O6 4 0.2500 0.5734 0.4990 1
] | 2.726 | 0.5257 |
MP | CsTiCoOF5 | data_[Cs4Ti4Co4O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
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 [Imma]
_cell_length_a [7.3045]
_cell_length_b [7.4856]
_cell_length_c [10.7038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsTiCoOF5]
_chemical_formula_sum '[Cs4 Ti4 Co4 O4 F20]'
_cell_volume [585.2710]
_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 0.2500 0.1214 1
Ti Ti1 4 0.2500 0.2500 0.7500 1
Co Co2 4 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.2500 0.7887 1
F F4 16 0.2100 0.0634 0.6242 1
F F5 4 0.0000 0.2500 0.4284 1
] | 2.389 | 0.4951 |
MP | SmBN2 | data_[Sm18B18N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.0449]
_cell_length_b [12.0449]
_cell_length_c [6.8731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [SmBN2]
_chemical_formula_sum '[Sm18 B18 N36]'
_cell_volume [863.5590]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 18 0.0000 0.4542 0.2500 1
B B1 18 0.0000 0.1205 0.2500 1
N N2 18 0.0000 0.1236 0.7500 1
N N3 18 0.0000 0.2431 0.2500 1
] | 2.37 | 0.4933 |
MP | Na8Te4W7O36 | data_[Na32Te16W28O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [34.3851]
_cell_length_b [7.4322]
_cell_length_c [13.3847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na8Te4W7O36]
_chemical_formula_sum '[Na32 Te16 W28 O144]'
_cell_volume [3164.1120]
_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 0.1008 0.0198 0.8998 1
Na Na1 4 0.2004 0.4709 0.6392 1
Na Na2 4 0.2055 0.2436 0.3935 1
Na Na3 4 0.2085 0.0108 0.1519 1
Na Na4 4 0.3027 0.0117 0.4048 1
Na Na5 4 0.3995 0.2465 0.0486 1
Na Na6 4 0.4043 0.0221 0.2945 1
Na Na7 4 0.4987 0.4830 0.1827 1
Te Te8 4 0.1160 0.4995 0.4064 1
Te Te9 4 0.2953 0.4967 0.8911 1
Te Te10 4 0.4048 0.4892 0.7555 1
Te Te11 4 0.4822 0.0193 0.6686 1
W W12 4 0.1056 0.2526 0.6379 1
W W13 4 0.1148 0.2408 0.1493 1
W W14 4 0.2031 0.2180 0.8834 1
W W15 4 0.2995 0.2338 0.6409 1
W W16 4 0.3020 0.2593 0.1361 1
W W17 4 0.4929 0.2385 0.9401 1
W W18 4 0.4982 0.2709 0.4530 1
O O19 4 0.0004 0.0207 0.5001 1
O O20 4 0.0156 0.1871 0.8450 1
O O21 4 0.0499 0.2732 0.0620 1
O O22 4 0.0516 0.3040 0.5228 1
O O23 4 0.0861 0.1984 0.7399 1
O O24 4 0.1067 0.0074 0.5892 1
O O25 4 0.1079 0.1867 0.2729 1
O O26 4 0.1111 0.4956 0.1719 1
O O27 4 0.1129 0.3038 0.9922 1
O O28 4 0.1328 0.3217 0.5179 1
O O29 4 0.1657 0.2367 0.7312 1
O O30 4 0.1720 0.0740 0.9301 1
O O31 4 0.1721 0.2406 0.1967 1
O O32 4 0.1727 0.4582 0.9167 1
O O33 4 0.2339 0.0499 0.8492 1
O O34 4 0.2370 0.4390 0.8393 1
O O35 4 0.2428 0.2034 0.5887 1
O O36 4 0.2457 0.2507 0.0312 1
O O37 4 0.2904 0.1892 0.2499 1
O O38 4 0.2920 0.4937 0.6563 1
O O39 4 0.2931 0.3028 0.4782 1
O O40 4 0.3116 0.1888 0.7817 1
O O41 4 0.3149 0.0078 0.1054 1
O O42 4 0.3194 0.3190 0.0006 1
O O43 4 0.3625 0.3167 0.6827 1
O O44 4 0.3632 0.3091 0.2146 1
O O45 4 0.3771 0.1567 0.4624 1
O O46 4 0.3800 0.3217 0.4669 1
O O47 4 0.4279 0.0078 0.1616 1
O O48 4 0.4285 0.4859 0.1559 1
O O49 4 0.4290 0.2997 0.8653 1
O O50 4 0.4358 0.3313 0.3604 1
O O51 4 0.4719 0.2109 0.5671 1
O O52 4 0.4768 0.1835 0.0708 1
O O53 4 0.4827 0.0151 0.4069 1
O O54 4 0.5000 0.2927 0.8170 1
] | 0.934 | 0.3026 |
MP | BrNO | data_[Br4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4929]
_cell_length_b [6.2616]
_cell_length_c [7.9545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BrNO]
_chemical_formula_sum '[Br4 N4 O4]'
_cell_volume [266.3935]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Br Br0 4 0.1807 0.6295 0.9120 1
N N1 4 0.2328 0.1732 0.6463 1
O O2 4 0.2568 0.1638 0.0946 1
] | 1.316 | 0.3671 |
MP | LiCl | data_[Li4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.1527]
_cell_length_b [5.1527]
_cell_length_c [5.1527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiCl]
_chemical_formula_sum '[Li4 Cl4]'
_cell_volume [136.8096]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Cl Cl1 4 0.0000 0.0000 0.5000 1
] | 6.25 | 0.7294 |
MP | CrOF | data_[Cr8O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7463]
_cell_length_b [3.0626]
_cell_length_c [11.8491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CrOF]
_chemical_formula_sum '[Cr8 O8 F8]'
_cell_volume [279.4133]
_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 2 0.1436 0.2500 0.8624 1
Cr Cr1 2 0.1681 0.7500 0.5155 1
Cr Cr2 2 0.2145 0.2500 0.2844 1
Cr Cr3 2 0.3863 0.7500 0.0778 1
O O4 2 0.0622 0.2500 0.4218 1
O O5 2 0.1021 0.7500 0.2041 1
O O6 2 0.3720 0.2500 0.9576 1
O O7 2 0.3927 0.2500 0.1824 1
F F8 2 0.1040 0.7500 0.9631 1
F F9 2 0.1963 0.7500 0.7693 1
F F10 2 0.2823 0.2500 0.5986 1
F F11 2 0.3343 0.7500 0.3907 1
] | 1.425 | 0.3831 |
MP | SbO2 | data_[Sb32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5860]
_cell_length_b [10.5860]
_cell_length_c [10.5860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SbO2]
_chemical_formula_sum '[Sb32 O64]'
_cell_volume [1186.3166]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 16 0.1250 0.1250 0.1250 1
Sb Sb1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2292 1
O O3 8 0.0000 0.0000 0.0000 1
O O4 8 0.0000 0.0000 0.5000 1
] | 0.434 | 0.1866 |
MP | Li11V12(CoO8)4 | data_[Li22V24Co8O64]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.7807]
_cell_length_b [11.7816]
_cell_length_c [8.4171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li11V12(CoO8)4]
_chemical_formula_sum '[Li22 V24 Co8 O64]'
_cell_volume [1168.2547]
_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 0.1209 0.7495 0.2554 1
Li Li1 4 0.1218 0.0036 0.2558 1
Li Li2 4 0.1283 0.3696 0.3728 1
Li Li3 4 0.2473 0.6259 0.9927 1
Li Li4 2 0.0000 0.1318 0.0000 1
Li Li5 2 0.0000 0.6181 0.0000 1
Li Li6 2 0.0000 0.8741 0.5000 1
V V7 4 0.1186 0.2562 0.7387 1
V V8 4 0.1246 0.5018 0.7404 1
V V9 4 0.1320 0.9979 0.7415 1
V V10 4 0.2437 0.3730 0.0040 1
V V11 4 0.2478 0.1266 0.4936 1
V V12 2 0.0000 0.6225 0.5000 1
V V13 2 0.0000 0.8715 0.0000 1
Co Co14 4 0.1282 0.7518 0.7455 1
Co Co15 2 0.0000 0.1273 0.5000 1
Co Co16 2 0.0000 0.3758 0.0000 1
O O17 4 0.0113 0.3670 0.7560 1
O O18 4 0.0129 0.8737 0.7524 1
O O19 4 0.0148 0.1223 0.7343 1
O O20 4 0.0165 0.6320 0.7462 1
O O21 4 0.1212 0.0167 0.4966 1
O O22 4 0.1215 0.2381 0.5092 1
O O23 4 0.1226 0.7387 0.5107 1
O O24 4 0.1268 0.7579 0.9820 1
O O25 4 0.1289 0.9877 0.9960 1
O O26 4 0.1290 0.5094 0.5041 1
O O27 4 0.1331 0.4944 0.9819 1
O O28 4 0.1359 0.2533 0.9807 1
O O29 4 0.2409 0.1342 0.7298 1
O O30 4 0.2426 0.3733 0.7629 1
O O31 4 0.2428 0.8725 0.7646 1
O O32 4 0.2440 0.6298 0.7317 1
] | 1.033 | 0.3208 |
MP | Mn2BeCr | data_[Mn4Be2Cr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Be 1.5700 1.0500 0.5900
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5974]
_cell_length_b [10.2516]
_cell_length_c [13.5811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mn2BeCr]
_chemical_formula_sum '[Mn4 Be2 Cr2]'
_cell_volume [1336.2264]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.2249 0.0000 1
Be Be1 2 0.0000 0.0000 0.0000 1
Cr Cr2 2 0.0000 0.5000 0.0000 1
] | 0.163 | 0.093 |
MP | Cd(PbN)2 | data_[Cd1Pb2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5016]
_cell_length_b [3.5016]
_cell_length_c [9.3268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cd(PbN)2]
_chemical_formula_sum '[Cd1 Pb2 N2]'
_cell_volume [99.0350]
_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
[
Cd Cd0 1 0.0000 0.0000 0.5000 1
Pb Pb1 2 0.3333 0.6667 0.7994 1
N N2 2 0.3333 0.6667 0.3392 1
] | 0.085 | 0.0569 |
MP | Ti3Tl3(PO4)5 | data_[Ti12Tl12P20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [18.5218]
_cell_length_b [6.4030]
_cell_length_c [14.9430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Ti3Tl3(PO4)5]
_chemical_formula_sum '[Ti12 Tl12 P20 O80]'
_cell_volume [1772.1749]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0437 0.2559 0.3775 1
Ti Ti1 4 0.0516 0.2558 0.1396 1
Ti Ti2 4 0.1474 0.2468 0.7479 1
Tl Tl3 4 0.1493 0.8562 0.5272 1
Tl Tl4 4 0.1550 0.8548 0.9756 1
Tl Tl5 4 0.1777 0.8277 0.2496 1
P P6 4 0.0030 0.7533 0.1099 1
P P7 4 0.0108 0.2464 0.9062 1
P P8 4 0.1034 0.7451 0.7515 1
P P9 4 0.2218 0.3570 0.3999 1
P P10 4 0.2269 0.3556 0.0917 1
O O11 4 0.0152 0.2466 0.5101 1
O O12 4 0.0292 0.2470 0.0063 1
O O13 4 0.0348 0.5591 0.3815 1
O O14 4 0.0381 0.9438 0.3832 1
O O15 4 0.0486 0.5593 0.1349 1
O O16 4 0.0510 0.9442 0.1336 1
O O17 4 0.0544 0.7480 0.6676 1
O O18 4 0.0607 0.7497 0.8403 1
O O19 4 0.0667 0.2400 0.6671 1
O O20 4 0.0690 0.2505 0.2604 1
O O21 4 0.0823 0.2381 0.8512 1
O O22 4 0.1472 0.2532 0.4136 1
O O23 4 0.1509 0.5467 0.7495 1
O O24 4 0.1553 0.9348 0.7483 1
O O25 4 0.1555 0.2476 0.1173 1
O O26 4 0.2107 0.2423 0.6396 1
O O27 4 0.2200 0.5923 0.3949 1
O O28 4 0.2273 0.5905 0.0988 1
O O29 4 0.2327 0.2827 0.9875 1
O O30 4 0.2367 0.2450 0.8242 1
] | 2.592 | 0.5139 |
MP | CaCO3 | data_[Ca18C18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_522]
_cell_length_a [7.2833]
_cell_length_b [7.2833]
_cell_length_c [25.5678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [179]
_chemical_formula_structural [CaCO3]
_chemical_formula_sum '[Ca18 C18 O54]'
_cell_volume [1174.5910]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0094 0.0188 0.7500 1
Ca Ca1 6 0.3064 0.6128 0.7500 1
Ca Ca2 6 0.3241 0.6620 0.9167 1
C C3 12 0.0498 0.3722 0.4949 1
C C4 6 0.0000 0.3091 0.1667 1
O O5 12 0.0088 0.4001 0.2112 1
O O6 12 0.0341 0.3262 0.8835 1
O O7 12 0.0390 0.3184 0.7948 1
O O8 12 0.2275 0.5502 0.4968 1
O O9 6 0.0000 0.1307 0.1667 1
] | 4.943 | 0.6703 |
MP | MnBr2 | data_[Mn1Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8980]
_cell_length_b [3.8980]
_cell_length_c [7.0835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MnBr2]
_chemical_formula_sum '[Mn1 Br2]'
_cell_volume [93.2084]
_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
[
Mn Mn0 1 0.0000 0.0000 0.0000 1
Br Br1 2 0.3333 0.6667 0.2120 1
] | 1.596 | 0.4065 |
MP | Li2V(CO3)2 | data_[Li4V2C4O12]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3380]
_cell_length_b [6.4135]
_cell_length_c [8.6714]
_cell_angle_alpha [84.1526]
_cell_angle_beta [73.9442]
_cell_angle_gamma [66.2893]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2V(CO3)2]
_chemical_formula_sum '[Li4 V2 C4 O12]'
_cell_volume [261.1911]
_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 0.2313 0.5125 0.8382 1
Li Li1 1 0.5198 0.9467 0.3313 1
Li Li2 1 0.5943 0.4368 0.1734 1
Li Li3 1 0.7965 0.0361 0.6539 1
V V4 1 0.1071 0.9900 0.9977 1
V V5 1 0.8660 0.5037 0.5021 1
C C6 1 0.0021 0.0949 0.2986 1
C C7 1 0.0441 0.5939 0.2008 1
C C8 1 0.3937 0.9064 0.6985 1
C C9 1 0.8270 0.3906 0.8024 1
O O10 1 0.0292 0.4440 0.7107 1
O O11 1 0.1458 0.6376 0.0537 1
O O12 1 0.1477 0.8916 0.7385 1
O O13 1 0.1928 0.5476 0.3051 1
O O14 1 0.2461 0.0403 0.1950 1
O O15 1 0.4724 0.9669 0.8095 1
O O16 1 0.5658 0.8610 0.5549 1
O O17 1 0.6314 0.3983 0.7355 1
O O18 1 0.7873 0.5969 0.2546 1
O O19 1 0.7932 0.0945 0.2471 1
O O20 1 0.8239 0.3296 0.9490 1
O O21 1 0.9708 0.1496 0.4443 1
] | 2.846 | 0.5358 |
MP | Ba6CaI14 | data_[Ba24Ca4I56]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [24.1897]
_cell_length_b [20.8762]
_cell_length_c [8.4707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba6CaI14]
_chemical_formula_sum '[Ba24 Ca4 I56]'
_cell_volume [4277.6300]
_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 16 0.1494 0.4024 0.1882 1
Ba Ba1 8 0.0000 0.1930 0.2396 1
Ca Ca2 4 0.0000 0.0000 0.0000 1
I I3 16 0.0917 0.4423 0.7290 1
I I4 16 0.1010 0.2382 0.5047 1
I I5 8 0.0000 0.1222 0.7955 1
I I6 8 0.2458 0.5000 0.0000 1
I I7 8 0.2500 0.2009 0.7500 1
] | 3.248 | 0.5672 |
MP | NaCd(PO3)3 | data_[Na16Cd16P48O144]
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
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 [14.9151]
_cell_length_b [14.9203]
_cell_length_c [15.0166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaCd(PO3)3]
_chemical_formula_sum '[Na16 Cd16 P48 O144]'
_cell_volume [3341.7613]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0062 0.9938 0.9999 1
Na Na1 4 0.0090 0.4954 0.0049 1
Na Na2 4 0.2437 0.7510 0.2460 1
Na Na3 4 0.2455 0.7549 0.7480 1
Cd Cd4 4 0.1154 0.1325 0.1261 1
Cd Cd5 4 0.1225 0.6290 0.8738 1
Cd Cd6 4 0.1268 0.3751 0.6252 1
Cd Cd7 4 0.1345 0.8816 0.3790 1
P P8 4 0.0057 0.2772 0.2769 1
P P9 4 0.0177 0.2222 0.7774 1
P P10 4 0.0237 0.7447 0.5289 1
P P11 4 0.0258 0.4766 0.2608 1
P P12 4 0.0263 0.2338 0.4718 1
P P13 4 0.0270 0.0224 0.7660 1
P P14 4 0.2234 0.7240 0.5174 1
P P15 4 0.2242 0.5147 0.2756 1
P P16 4 0.2250 0.0098 0.7259 1
P P17 4 0.2260 0.2222 0.4813 1
P P18 4 0.2396 0.5259 0.4744 1
P P19 4 0.2431 0.0266 0.5281 1
O O20 4 0.0066 0.0301 0.1609 1
O O21 4 0.0146 0.4720 0.6579 1
O O22 4 0.0159 0.2689 0.8741 1
O O23 4 0.0177 0.5256 0.8236 1
O O24 4 0.0187 0.7396 0.1255 1
O O25 4 0.0198 0.6573 0.9819 1
O O26 4 0.0250 0.9757 0.3256 1
O O27 4 0.0256 0.1661 0.0096 1
O O28 4 0.0268 0.8327 0.4802 1
O O29 4 0.0284 0.3255 0.5132 1
O O30 4 0.0415 0.3768 0.2998 1
O O31 4 0.0484 0.1216 0.8033 1
O O32 4 0.0756 0.7227 0.7611 1
O O33 4 0.0822 0.7794 0.2719 1
O O34 4 0.0848 0.2277 0.2396 1
O O35 4 0.0937 0.2643 0.7272 1
O O36 4 0.1226 0.7080 0.5535 1
O O37 4 0.1253 0.5072 0.2335 1
O O38 4 0.1257 0.9803 0.7547 1
O O39 4 0.1259 0.1993 0.4477 1
O O40 4 0.1618 0.9901 0.4812 1
O O41 4 0.1621 0.4861 0.5244 1
O O42 4 0.1700 0.0242 0.0283 1
O O43 4 0.1711 0.5209 0.9716 1
O O44 4 0.2023 0.5477 0.3758 1
O O45 4 0.2105 0.0515 0.6276 1
O O46 4 0.2223 0.0758 0.2242 1
O O47 4 0.2229 0.7643 0.4256 1
O O48 4 0.2258 0.2666 0.5711 1
O O49 4 0.2272 0.7347 0.9037 1
O O50 4 0.2273 0.2316 0.0925 1
O O51 4 0.2310 0.8763 0.9893 1
O O52 4 0.2323 0.5761 0.7750 1
O O53 4 0.2326 0.4072 0.7291 1
O O54 4 0.2377 0.3761 0.0128 1
O O55 4 0.2449 0.9117 0.2812 1
] | 4.686 | 0.6569 |
MP | K3W2Cl9 | data_[K6W4Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.4333]
_cell_length_b [7.4333]
_cell_length_c [16.3052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [K3W2Cl9]
_chemical_formula_sum '[K6 W4 Cl18]'
_cell_volume [780.2318]
_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 0.5711 1
K K1 2 0.0000 0.0000 0.2500 1
W W2 4 0.3333 0.6667 0.3229 1
Cl Cl3 12 0.1214 0.3593 0.0964 1
Cl Cl4 6 0.0072 0.4391 0.7500 1
] | 1.337 | 0.3703 |
MP | CaMg14CoO16 | data_[Ca1Mg14Co1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.3200]
_cell_length_b [8.5724]
_cell_length_c [8.6238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [CaMg14CoO16]
_chemical_formula_sum '[Ca1 Mg14 Co1 O16]'
_cell_volume [319.3680]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.2544 0.2535 1
Mg Mg2 2 0.5000 0.0000 0.2560 1
Mg Mg3 2 0.5000 0.2511 0.5000 1
Mg Mg4 2 0.5000 0.2557 0.0000 1
Mg Mg5 2 0.5000 0.5000 0.2505 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.0000 0.5000 0.5000 1
Co Co8 1 0.0000 0.5000 0.0000 1
O O9 4 0.5000 0.2503 0.2489 1
O O10 2 0.0000 0.0000 0.2632 1
O O11 2 0.0000 0.2518 0.5000 1
O O12 2 0.0000 0.2632 0.0000 1
O O13 2 0.0000 0.5000 0.2576 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 1.061 | 0.3257 |
MP | CdGeO3 | data_[Cd8Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3787]
_cell_length_b [9.8779]
_cell_length_c [5.4847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0019]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdGeO3]
_chemical_formula_sum '[Cd8 Ge8 O24]'
_cell_volume [547.8722]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0976 0.2500 1
Cd Cd1 4 0.0000 0.2876 0.7500 1
Ge Ge2 8 0.2050 0.4117 0.2730 1
O O3 8 0.1210 0.0926 0.6532 1
O O4 8 0.1246 0.2685 0.1298 1
O O5 8 0.1479 0.4476 0.5582 1
] | 1.537 | 0.3987 |
MP | RbSr2Br5 | data_[Rb4Sr8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sr 0.9500 2.0000 1.3200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5537]
_cell_length_b [8.4844]
_cell_length_c [13.6241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbSr2Br5]
_chemical_formula_sum '[Rb4 Sr8 Br20]'
_cell_volume [1104.3263]
_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 0.4944 0.0393 0.6711 1
Sr Sr1 4 0.0012 0.5211 0.8217 1
Sr Sr2 4 0.2452 0.5656 0.5055 1
Br Br3 4 0.0394 0.1592 0.8975 1
Br Br4 4 0.2124 0.5498 0.0037 1
Br Br5 4 0.2134 0.1673 0.1825 1
Br Br6 4 0.2239 0.6936 0.2879 1
Br Br7 4 0.4664 0.1652 0.9140 1
] | 4.279 | 0.6344 |
MP | Li4Mn3(CoO4)3 | data_[Li8Mn6Co6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7486]
_cell_length_b [7.9754]
_cell_length_c [10.1156]
_cell_angle_alpha [80.5281]
_cell_angle_beta [83.1789]
_cell_angle_gamma [78.6494]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Mn3(CoO4)3]
_chemical_formula_sum '[Li8 Mn6 Co6 O24]'
_cell_volume [446.7131]
_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 0.0021 0.7628 0.2515 1
Li Li1 2 0.2816 0.8726 0.7523 1
Li Li2 2 0.3098 0.3847 0.2458 1
Li Li3 2 0.4992 0.7552 0.2504 1
Mn Mn4 2 0.1668 0.8350 0.5039 1
Mn Mn5 2 0.1704 0.3356 0.9990 1
Mn Mn6 1 0.5000 0.0000 0.0000 1
Mn Mn7 1 0.5000 0.5000 0.5000 1
Co Co8 2 0.3338 0.6622 0.9985 1
Co Co9 2 0.3354 0.1639 0.4915 1
Co Co10 1 0.0000 0.0000 0.0000 1
Co Co11 1 0.0000 0.5000 0.5000 1
O O12 2 0.0734 0.7833 0.9021 1
O O13 2 0.0757 0.2898 0.3957 1
O O14 2 0.0877 0.0323 0.6047 1
O O15 2 0.0981 0.5354 0.1014 1
O O16 2 0.2416 0.6462 0.3928 1
O O17 2 0.2422 0.1454 0.8913 1
O O18 2 0.2569 0.8827 0.1058 1
O O19 2 0.2603 0.3735 0.6017 1
O O20 2 0.4094 0.9452 0.3958 1
O O21 2 0.4098 0.7209 0.6170 1
O O22 2 0.4170 0.4436 0.8936 1
O O23 2 0.4269 0.2247 0.1083 1
] | 0.945 | 0.3047 |
MP | BaCaI4 | data_[Ba4Ca4I16]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5243]
_cell_length_b [15.1463]
_cell_length_c [7.7687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaCaI4]
_chemical_formula_sum '[Ba4 Ca4 I16]'
_cell_volume [1025.5002]
_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 0.3654 0.2500 1
Ca Ca1 4 0.0000 0.0024 0.2500 1
I I2 8 0.1130 0.8287 0.0795 1
I I3 8 0.2093 0.5615 0.2812 1
] | 2.934 | 0.543 |
MP | KLiPH2O4F | data_[K4Li4P4H8O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4900]
_cell_length_b [7.5989]
_cell_length_c [12.5699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KLiPH2O4F]
_chemical_formula_sum '[K4 Li4 P4 H8 O16 F4]'
_cell_volume [498.5328]
_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 0.3236 0.2254 0.1535 1
Li Li1 4 0.1814 0.0414 0.8636 1
P P2 4 0.2622 0.7261 0.5528 1
H H3 4 0.0405 0.1078 0.3416 1
H H4 4 0.1531 0.5830 0.8382 1
O O5 4 0.0039 0.7179 0.5754 1
O O6 4 0.0615 0.0137 0.2898 1
O O7 4 0.2392 0.7008 0.4292 1
O O8 4 0.4762 0.6239 0.6358 1
F F9 4 0.3453 0.5687 0.0770 1
] | 5.138 | 0.68 |
MP | Al2Fe3F15 | data_[Al4Fe6F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3869]
_cell_length_b [6.2197]
_cell_length_c [10.7604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1019]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2Fe3F15]
_chemical_formula_sum '[Al4 Fe6 F30]'
_cell_volume [533.5257]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1570 0.5000 0.1593 1
Fe Fe1 4 0.1278 0.5000 0.6344 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
F F3 8 0.1384 0.2046 0.1380 1
F F4 4 0.0000 0.3025 0.5000 1
F F5 4 0.0238 0.5000 0.7665 1
F F6 4 0.1678 0.0000 0.3793 1
F F7 4 0.1754 0.0000 0.9213 1
F F8 4 0.1996 0.0000 0.6878 1
F F9 2 0.0000 0.5000 0.0000 1
] | 2.709 | 0.5242 |
MP | MgScBO4 | data_[Mg4Sc4B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.2624]
_cell_length_b [9.5263]
_cell_length_c [9.5424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [MgScBO4]
_chemical_formula_sum '[Mg4 Sc4 B4 O16]'
_cell_volume [296.5689]
_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 2 0.5000 0.1813 0.6189 1
Mg Mg1 2 0.5000 0.4418 0.0980 1
Sc Sc2 2 0.0000 0.0567 0.9029 1
Sc Sc3 2 0.0000 0.3325 0.3916 1
B B4 2 0.0000 0.3739 0.8261 1
B B5 2 0.5000 0.1281 0.1747 1
O O6 2 0.0000 0.1320 0.4862 1
O O7 2 0.0000 0.2410 0.7631 1
O O8 2 0.0000 0.3898 0.9695 1
O O9 2 0.0000 0.4956 0.7427 1
O O10 2 0.5000 0.0027 0.2527 1
O O11 2 0.5000 0.1150 0.0293 1
O O12 2 0.5000 0.2591 0.2342 1
O O13 2 0.5000 0.3657 0.5101 1
] | 3.392 | 0.5776 |
MP | Rb2NiH8(CO5)2 | data_[Rb4Ni2H16C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
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 [7.3426]
_cell_length_b [6.5940]
_cell_length_c [12.3642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2NiH8(CO5)2]
_chemical_formula_sum '[Rb4 Ni2 H16 C4 O20]'
_cell_volume [552.3056]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2659 0.1765 0.3215 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
H H2 4 0.1508 0.6574 0.3607 1
H H3 4 0.1834 0.7177 0.9835 1
H H4 4 0.3478 0.1371 0.5951 1
H H5 4 0.4954 0.1750 0.1273 1
C C6 4 0.2184 0.6864 0.1721 1
O O7 4 0.0836 0.7049 0.4136 1
O O8 4 0.0897 0.6665 0.6421 1
O O9 4 0.2627 0.6033 0.2738 1
O O10 4 0.3021 0.6255 0.1029 1
O O11 4 0.3641 0.2216 0.0727 1
] | 3.087 | 0.555 |
MP | Li4Ti4V(Fe2O9)2 | data_[Li8Ti8V2Fe8O36]
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
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.2397]
_cell_length_b [25.4687]
_cell_length_c [2.9521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li4Ti4V(Fe2O9)2]
_chemical_formula_sum '[Li8 Ti8 V2 Fe8 O36]'
_cell_volume [694.6969]
_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 0.1961 0.6841 0.0000 1
Li Li1 4 0.1977 0.4887 0.0000 1
Ti Ti2 4 0.0009 0.4003 0.0000 1
Ti Ti3 4 0.1583 0.3098 0.5000 1
V V4 2 0.0000 0.0000 0.0000 1
Fe Fe5 4 0.0008 0.1943 0.0000 1
Fe Fe6 4 0.1515 0.0861 0.5000 1
O O7 4 0.0071 0.0744 0.0000 1
O O8 4 0.0433 0.6559 0.5000 1
O O9 4 0.0616 0.4432 0.5000 1
O O10 4 0.1022 0.2614 0.0000 1
O O11 4 0.1274 0.1649 0.5000 1
O O12 4 0.1392 0.7915 0.5000 1
O O13 4 0.1479 0.0033 0.5000 1
O O14 4 0.1870 0.3585 0.0000 1
O O15 4 0.1989 0.5827 0.0000 1
] | 1.651 | 0.4137 |
MP | NdSi3N5 | data_[Nd4Si12N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.8031]
_cell_length_b [7.8622]
_cell_length_c [11.3030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NdSi3N5]
_chemical_formula_sum '[Nd4 Si12 N20]'
_cell_volume [426.8389]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0030 0.4398 0.8293 1
Si Si1 4 0.0145 0.3379 0.1611 1
Si Si2 4 0.0167 0.2071 0.4167 1
Si Si3 4 0.0240 0.0331 0.9589 1
N N4 4 0.0470 0.1571 0.0804 1
N N5 4 0.1687 0.2938 0.2949 1
N N6 4 0.1694 0.1116 0.8314 1
N N7 4 0.1845 0.5185 0.0932 1
N N8 4 0.2053 0.8506 0.0110 1
] | 3.477 | 0.5836 |
MP | Si2BPH29C9N | data_[Si8B4P4H116C36N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [15.3430]
_cell_length_b [10.8231]
_cell_length_c [11.5980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Si2BPH29C9N]
_chemical_formula_sum '[Si8 B4 P4 H116 C36 N4]'
_cell_volume [1925.9499]
_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
[
Si Si0 8 0.1186 0.0969 0.8387 1
B B1 4 0.0000 0.3475 0.9167 1
P P2 4 0.0000 0.1629 0.9370 1
H H3 8 0.0584 0.4185 0.4658 1
H H4 8 0.0664 0.3830 0.8693 1
H H5 8 0.0721 0.1037 0.2505 1
H H6 8 0.0755 0.4516 0.1914 1
H H7 8 0.0813 0.2979 0.1322 1
H H8 8 0.0839 0.1407 0.6327 1
H H9 8 0.1061 0.1268 0.3965 1
H H10 8 0.1366 0.4232 0.0621 1
H H11 8 0.1394 0.2686 0.6967 1
H H12 8 0.1847 0.1030 0.2856 1
H H13 8 0.1984 0.1346 0.6541 1
H H14 8 0.2135 0.0866 0.0135 1
H H15 8 0.2230 0.2342 0.9463 1
H H16 8 0.2241 0.3963 0.3845 1
H H17 4 0.0000 0.3905 0.5974 1
C C18 8 0.0790 0.3968 0.1115 1
C C19 8 0.1195 0.0760 0.3165 1
C C20 8 0.1366 0.1674 0.6917 1
C C21 8 0.2168 0.1346 0.9301 1
C C22 4 0.0000 0.4416 0.5155 1
N N23 4 0.0000 0.4230 0.0409 1
] | 3.516 | 0.5863 |
MP | CsGeBr3 | data_[Cs2Ge2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1574]
_cell_length_b [8.2152]
_cell_length_c [5.7281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5597]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CsGeBr3]
_chemical_formula_sum '[Cs2 Ge2 Br6]'
_cell_volume [383.4832]
_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 0.3990 0.5000 0.5935 1
Ge Ge1 2 0.3691 0.0000 0.1297 1
Br Br2 4 0.1545 0.2299 0.1028 1
Br Br3 2 0.4088 0.0000 0.5784 1
] | 1.443 | 0.3857 |
MP | La2Si2O7 | data_[La16Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [6.9180]
_cell_length_b [6.9180]
_cell_length_c [25.1985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [La2Si2O7]
_chemical_formula_sum '[La16 Si16 O56]'
_cell_volume [1205.9591]
_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
[
La La0 4 0.0840 0.6535 0.2476 1
La La1 4 0.1248 0.2295 0.3590 1
La La2 4 0.1751 0.5261 0.6016 1
La La3 4 0.2206 0.2984 0.9978 1
Si Si4 4 0.0216 0.7050 0.3790 1
Si Si5 4 0.1424 0.7662 0.9833 1
Si Si6 4 0.2712 0.6234 0.4786 1
Si Si7 4 0.3003 0.3951 0.1351 1
O O8 4 0.0095 0.4586 0.8332 1
O O9 4 0.0485 0.1550 0.4524 1
O O10 4 0.0555 0.2708 0.2580 1
O O11 4 0.1065 0.6152 0.0327 1
O O12 4 0.1292 0.1635 0.6043 1
O O13 4 0.1297 0.5739 0.4268 1
O O14 4 0.1377 0.5591 0.1535 1
O O15 4 0.1382 0.7573 0.5190 1
O O16 4 0.1786 0.2142 0.9043 1
O O17 4 0.1892 0.2433 0.0952 1
O O18 4 0.2401 0.4534 0.7099 1
O O19 4 0.2751 0.6355 0.9407 1
O O20 4 0.3340 0.4279 0.5094 1
O O21 4 0.4831 0.5077 0.1103 1
] | 4.674 | 0.6563 |
MP | InSnBr3 | data_[In32Sn32Br96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [16.1540]
_cell_length_b [17.5747]
_cell_length_c [17.9203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [InSnBr3]
_chemical_formula_sum '[In32 Sn32 Br96]'
_cell_volume [5087.6097]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 16 0.1896 0.1672 0.5007 1
In In1 8 0.0000 0.2499 0.7487 1
In In2 8 0.1849 0.0000 0.1664 1
Sn Sn3 8 0.0000 0.1526 0.0038 1
Sn Sn4 8 0.1719 0.0000 0.8386 1
Sn Sn5 8 0.2500 0.2500 0.2483 1
Sn Sn6 4 0.0000 0.0000 0.3508 1
Sn Sn7 4 0.0000 0.0000 0.6314 1
Br Br8 16 0.1362 0.1819 0.1189 1
Br Br9 16 0.1381 0.1743 0.8797 1
Br Br10 16 0.1381 0.1149 0.6860 1
Br Br11 16 0.1454 0.1139 0.3207 1
Br Br12 8 0.0000 0.1897 0.4975 1
Br Br13 8 0.1154 0.0000 0.5020 1
Br Br14 8 0.1316 0.0000 0.9912 1
Br Br15 4 0.0000 0.0000 0.1880 1
Br Br16 4 0.0000 0.0000 0.8130 1
] | 1.577 | 0.404 |
MP | NaNi2H3(SeO5)2 | data_[Na2Ni4H6Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.9816]
_cell_length_b [6.3863]
_cell_length_c [7.6137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaNi2H3(SeO5)2]
_chemical_formula_sum '[Na2 Ni4 H6 Se4 O20]'
_cell_volume [395.7697]
_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 0.4988 0.0000 0.4986 1
Ni Ni1 4 0.2469 0.2518 0.0001 1
H H2 2 0.1832 0.5000 0.2174 1
H H3 2 0.3070 0.0000 0.7735 1
H H4 2 0.4840 0.0000 0.9879 1
Se Se5 2 0.0858 0.0000 0.2920 1
Se Se6 2 0.4110 0.5000 0.7062 1
O O7 4 0.0283 0.2157 0.7487 1
O O8 4 0.4690 0.2839 0.2490 1
O O9 2 0.1471 0.5000 0.0760 1
O O10 2 0.1834 0.0000 0.1405 1
O O11 2 0.2330 0.0000 0.5136 1
O O12 2 0.2638 0.5000 0.4852 1
O O13 2 0.3152 0.5000 0.8594 1
O O14 2 0.3455 0.0000 0.9161 1
] | 2.713 | 0.5245 |
MP | Co2As2O7 | data_[Co4As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8725]
_cell_length_b [6.5201]
_cell_length_c [8.7109]
_cell_angle_alpha [90.2385]
_cell_angle_beta [90.0579]
_cell_angle_gamma [102.0612]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Co2As2O7]
_chemical_formula_sum '[Co4 As4 O14]'
_cell_volume [270.6266]
_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
[
Co Co0 1 0.5052 0.4977 0.8112 1
Co Co1 1 0.5064 0.0018 0.3164 1
Co Co2 1 0.5083 0.4990 0.1927 1
Co Co3 1 0.5096 0.9935 0.6962 1
As As4 1 0.0994 0.2764 0.4999 1
As As5 1 0.1000 0.7749 0.0013 1
As As6 1 0.8999 0.2512 0.0003 1
As As7 1 0.9007 0.7525 0.4991 1
O O8 1 0.2444 0.3858 0.0030 1
O O9 1 0.2467 0.8848 0.5041 1
O O10 1 0.2905 0.2663 0.3359 1
O O11 1 0.2907 0.2771 0.6637 1
O O12 1 0.2925 0.7744 0.1645 1
O O13 1 0.2946 0.7671 0.8385 1
O O14 1 0.7108 0.2439 0.8316 1
O O15 1 0.7124 0.2398 0.1682 1
O O16 1 0.7144 0.7383 0.6680 1
O O17 1 0.7187 0.7493 0.3280 1
O O18 1 0.7957 0.5799 0.0010 1
O O19 1 0.7966 0.0790 0.5048 1
O O20 1 0.9289 0.4834 0.4846 1
O O21 1 0.9337 0.9840 0.9870 1
] | 1.993 | 0.4544 |
MP | Li2Mn2CoO8 | data_[Li4Mn4Co2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9827]
_cell_length_b [5.7713]
_cell_length_c [5.8899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Mn2CoO8]
_chemical_formula_sum '[Li4 Mn4 Co2 O16]'
_cell_volume [278.7508]
_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 0.1264 0.0000 0.8733 1
Mn Mn1 4 0.2500 0.2500 0.5000 1
Co Co2 2 0.0000 0.5000 0.5000 1
O O3 8 0.0197 0.2711 0.3018 1
O O4 4 0.2378 0.5000 0.7132 1
O O5 4 0.2450 0.0000 0.7018 1
] | 0.003 | 0.004 |
MP | CsSbWO6 | data_[Cs4Sb4W4O24]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3274]
_cell_length_b [7.4339]
_cell_length_c [10.5021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsSbWO6]
_chemical_formula_sum '[Cs4 Sb4 W4 O24]'
_cell_volume [572.0599]
_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 0.2500 0.1228 1
Sb Sb1 4 0.2500 0.2500 0.7500 1
W W2 4 0.0000 0.0000 0.5000 1
O O3 16 0.1877 0.0577 0.6229 1
O O4 4 0.0000 0.2500 0.4417 1
O O5 4 0.0000 0.2500 0.8235 1
] | 0.114 | 0.0711 |
MP | BaSi6N8O | data_[Ba2Si12N16O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [8.1721]
_cell_length_b [9.7997]
_cell_length_c [4.8712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaSi6N8O]
_chemical_formula_sum '[Ba2 Si12 N16 O2]'
_cell_volume [390.1104]
_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 0.0000 0.5000 0.9965 1
Si Si1 8 0.1965 0.1587 0.0211 1
Si Si2 4 0.0000 0.1607 0.5249 1
N N3 8 0.1755 0.2216 0.6818 1
N N4 4 0.0000 0.1871 0.1748 1
N N5 4 0.2259 0.5000 0.5523 1
O O6 2 0.0000 0.0000 0.6117 1
] | 4.228 | 0.6314 |
MP | BaBrCl | data_[Ba4Br4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3226]
_cell_length_b [4.8928]
_cell_length_c [9.6378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaBrCl]
_chemical_formula_sum '[Ba4 Br4 Cl4]'
_cell_volume [392.4618]
_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 0.2355 0.7500 0.3796 1
Br Br1 4 0.0293 0.2500 0.1686 1
Cl Cl2 4 0.1426 0.2500 0.5686 1
] | 4.679 | 0.6566 |
MP | AlAs3(SeCl)4 | data_[Al8As24Se32Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.2742]
_cell_length_b [13.2056]
_cell_length_c [14.4886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AlAs3(SeCl)4]
_chemical_formula_sum '[Al8 As24 Se32 Cl32]'
_cell_volume [3254.2158]
_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
[
Al Al0 8 0.2284 0.4599 0.4199 1
As As1 8 0.0862 0.2904 0.9489 1
As As2 8 0.0995 0.2596 0.5764 1
As As3 8 0.1137 0.1852 0.1141 1
Se Se4 8 0.0073 0.7854 0.6190 1
Se Se5 8 0.0327 0.3722 0.6223 1
Se Se6 8 0.0428 0.8951 0.4142 1
Se Se7 8 0.0912 0.1096 0.6670 1
Cl Cl8 8 0.1202 0.5567 0.8998 1
Cl Cl9 8 0.1769 0.1217 0.4322 1
Cl Cl10 8 0.2144 0.5890 0.7655 1
Cl Cl11 8 0.2413 0.1207 0.0555 1
] | 2.117 | 0.4678 |
MP | Li2MoO3 | data_[Li4Mo2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2524]
_cell_length_b [5.2596]
_cell_length_c [5.2617]
_cell_angle_alpha [70.4678]
_cell_angle_beta [60.4018]
_cell_angle_gamma [80.4467]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2MoO3]
_chemical_formula_sum '[Li4 Mo2 O6]'
_cell_volume [119.1159]
_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 0.1846 0.0087 0.1498 1
Li Li1 1 0.5000 0.0000 0.5000 1
Li Li2 1 0.5000 0.5000 0.0000 1
Mo Mo3 2 0.1596 0.5020 0.6607 1
O O4 2 0.1514 0.7271 0.9351 1
O O5 2 0.1605 0.2527 0.4222 1
O O6 2 0.4953 0.7344 0.2788 1
] | 1.364 | 0.3743 |
MP | BaAl2(GeO4)2 | data_[Ba8Al16Ge16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7982]
_cell_length_b [13.5488]
_cell_length_c [8.9174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9377]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaAl2(GeO4)2]
_chemical_formula_sum '[Ba8 Al16 Ge16 O64]'
_cell_volume [1636.8172]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1839 0.2497 0.7105 1
Al Al1 8 0.0765 0.1307 0.0263 1
Al Al2 8 0.1367 0.4310 0.3913 1
Ge Ge3 8 0.0766 0.3678 0.0233 1
Ge Ge4 8 0.1391 0.0688 0.3946 1
O O5 8 0.0521 0.3743 0.4910 1
O O6 8 0.0526 0.1240 0.4915 1
O O7 8 0.1044 0.2488 0.9603 1
O O8 8 0.1224 0.4405 0.8889 1
O O9 8 0.1264 0.0595 0.8927 1
O O10 8 0.1427 0.1189 0.2143 1
O O11 8 0.1430 0.3811 0.2110 1
O O12 8 0.2488 0.3828 0.4985 1
] | 4.08 | 0.6226 |
MP | Ag2Hg7(P4Br3)2 | data_[Ag4Hg14P16Br12]
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
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1193]
_cell_length_b [11.1110]
_cell_length_c [8.2772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ag2Hg7(P4Br3)2]
_chemical_formula_sum '[Ag4 Hg14 P16 Br12]'
_cell_volume [1182.4376]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.2500 0.2500 0.5000 1
Hg Hg1 8 0.0499 0.3171 0.7647 1
Hg Hg2 4 0.2264 0.5000 0.1333 1
Hg Hg3 2 0.0000 0.0000 0.0000 1
P P4 8 0.0808 0.1566 0.5752 1
P P5 4 0.0626 0.5000 0.9322 1
P P6 4 0.0866 0.0000 0.7441 1
Br Br7 8 0.1560 0.2059 0.1468 1
Br Br8 4 0.1453 0.5000 0.4570 1
] | 0.772 | 0.2701 |
MP | K4MoWO8 | data_[K8Mo2W2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.5727]
_cell_length_b [6.2363]
_cell_length_c [7.7015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K4MoWO8]
_chemical_formula_sum '[K8 Mo2 W2 O16]'
_cell_volume [544.1082]
_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 0.0087 0.5000 0.2329 1
K K1 2 0.1554 0.0000 0.7462 1
K K2 2 0.3447 0.5000 0.2530 1
K K3 2 0.4912 0.0000 0.7675 1
Mo Mo4 2 0.3239 0.5000 0.7694 1
W W5 2 0.1760 0.0000 0.2309 1
O O6 4 0.1443 0.2398 0.0825 1
O O7 4 0.3554 0.2624 0.9162 1
O O8 2 0.0859 0.0000 0.3633 1
O O9 2 0.1681 0.5000 0.6112 1
O O10 2 0.3337 0.0000 0.3897 1
O O11 2 0.4129 0.5000 0.6384 1
] | 4.41 | 0.6418 |
MP | Cs2KCo(CN)6 | data_[Cs4K2Co2C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7427]
_cell_length_b [8.1645]
_cell_length_c [13.6098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2KCo(CN)6]
_chemical_formula_sum '[Cs4 K2 Co2 C12 N12]'
_cell_volume [709.3628]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2694 0.0652 0.7503 1
K K1 2 0.5000 0.0000 0.5000 1
Co Co2 2 0.0000 0.0000 0.0000 1
C C3 4 0.0927 0.0208 0.1600 1
C C4 4 0.1586 0.6928 0.5379 1
C C5 4 0.2299 0.1235 0.0302 1
N N6 4 0.1495 0.0365 0.2600 1
N N7 4 0.2590 0.6870 0.0625 1
N N8 4 0.3758 0.1996 0.0506 1
] | 4.365 | 0.6393 |
MP | TePb | data_[Te4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4387]
_cell_length_b [4.6911]
_cell_length_c [7.0945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TePb]
_chemical_formula_sum '[Te4 Pb4]'
_cell_volume [280.8498]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.1931 0.7500 0.1196 1
Pb Pb1 4 0.0424 0.7500 0.7249 1
] | 0.721 | 0.259 |
MP | Ba3Bi2I2O5 | data_[Ba6Bi4I4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6570]
_cell_length_b [4.6570]
_cell_length_c [27.5441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba3Bi2I2O5]
_chemical_formula_sum '[Ba6 Bi4 I4 O10]'
_cell_volume [597.3619]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.3546 1
Ba Ba1 2 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0791 1
I I3 4 0.0000 0.0000 0.2061 1
O O4 8 0.0000 0.5000 0.0840 1
O O5 2 0.0000 0.0000 0.0000 1
] | 0.987 | 0.3125 |
MP | Na2Si2O5 | data_[Na16Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9059]
_cell_length_b [24.2630]
_cell_length_c [8.2217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Si2O5]
_chemical_formula_sum '[Na16 Si16 O40]'
_cell_volume [978.6501]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2299 0.7378 0.5262 1
Na Na1 4 0.2455 0.2185 0.2225 1
Na Na2 4 0.2535 0.5276 0.8985 1
Na Na3 4 0.2737 0.0144 0.8556 1
Si Si4 4 0.1852 0.5919 0.5375 1
Si Si5 4 0.2068 0.1103 0.5184 1
Si Si6 4 0.2944 0.6369 0.1964 1
Si Si7 4 0.3139 0.1591 0.8569 1
O O8 4 0.1195 0.6154 0.0357 1
O O9 4 0.1415 0.1079 0.9403 1
O O10 4 0.2333 0.6989 0.2519 1
O O11 4 0.2446 0.5895 0.3388 1
O O12 4 0.2466 0.5332 0.6165 1
O O13 4 0.2528 0.2182 0.9343 1
O O14 4 0.2564 0.1584 0.6587 1
O O15 4 0.2671 0.0484 0.5764 1
O O16 4 0.3582 0.6442 0.6159 1
O O17 4 0.3806 0.1312 0.3573 1
] | 4.45 | 0.6441 |
MP | Rb2NiO2 | data_[Rb4Ni2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2004]
_cell_length_b [4.2004]
_cell_length_c [13.3593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2NiO2]
_chemical_formula_sum '[Rb4 Ni2 O4]'
_cell_volume [235.7048]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.3437 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1287 1
] | 2.808 | 0.5326 |
MP | Cr2H2Pb4ClO10F | data_[Cr4H4Pb8Cl2O20F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.7172]
_cell_length_b [7.0039]
_cell_length_c [11.9531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cr2H2Pb4ClO10F]
_chemical_formula_sum '[Cr4 H4 Pb8 Cl2 O20 F2]'
_cell_volume [646.0697]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.6471 0.4979 1
Cr Cr1 2 0.0000 0.6476 0.0019 1
H H2 4 0.2041 0.8443 0.2490 1
Pb Pb3 4 0.2497 0.5804 0.7497 1
Pb Pb4 2 0.0000 0.1236 0.6010 1
Pb Pb5 2 0.0000 0.1240 0.9010 1
Cl Cl6 2 0.0000 0.0769 0.2306 1
O O7 4 0.1736 0.7818 0.5109 1
O O8 4 0.1742 0.7816 0.9881 1
O O9 4 0.1884 0.2326 0.7503 1
O O10 2 0.0000 0.4912 0.8922 1
O O11 2 0.0000 0.4916 0.6081 1
O O12 2 0.0000 0.5271 0.3758 1
O O13 2 0.0000 0.5288 0.1241 1
F F14 2 0.0000 0.8714 0.7498 1
] | 2.067 | 0.4625 |
MP | In2Hg6(PCl3)3 | data_[In4Hg12P6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.5411]
_cell_length_b [10.9416]
_cell_length_c [11.0746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [In2Hg6(PCl3)3]
_chemical_formula_sum '[In4 Hg12 P6 Cl18]'
_cell_volume [1145.4643]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.3078 0.7453 0.6702 1
In In1 2 0.3598 0.3748 0.0898 1
Hg Hg2 2 0.1196 0.3852 0.3706 1
Hg Hg3 2 0.1305 0.7249 0.2239 1
Hg Hg4 2 0.1455 0.1399 0.6483 1
Hg Hg5 2 0.1714 0.9823 0.9919 1
Hg Hg6 2 0.2791 0.0597 0.3757 1
Hg Hg7 2 0.4884 0.3110 0.6736 1
P P8 2 0.0178 0.0569 0.7665 1
P P9 2 0.2624 0.2219 0.5193 1
P P10 2 0.2748 0.8993 0.2199 1
Cl Cl11 2 0.1202 0.8720 0.4848 1
Cl Cl12 2 0.1210 0.6521 0.7128 1
Cl Cl13 2 0.1358 0.2870 0.0853 1
Cl Cl14 2 0.3014 0.3537 0.8482 1
Cl Cl15 2 0.3088 0.5937 0.0968 1
Cl Cl16 2 0.3456 0.5947 0.5181 1
Cl Cl17 2 0.3651 0.9206 0.8483 1
Cl Cl18 2 0.4681 0.1533 0.1300 1
Cl Cl19 2 0.4873 0.3728 0.3590 1
] | 2.19 | 0.4754 |
MP | Y3Si3O10F | data_[Y12Si12O40F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
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 [7.4042]
_cell_length_b [11.2963]
_cell_length_c [12.0598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2692]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y3Si3O10F]
_chemical_formula_sum '[Y12 Si12 O40 F4]'
_cell_volume [871.1666]
_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 4 0.1949 0.0982 0.9970 1
Y Y1 4 0.2559 0.0307 0.5183 1
Y Y2 4 0.4051 0.2300 0.3111 1
Si Si3 4 0.1238 0.7449 0.3891 1
Si Si4 4 0.2844 0.5858 0.7596 1
Si Si5 4 0.2859 0.5377 0.2914 1
O O6 4 0.1025 0.2265 0.1212 1
O O7 4 0.1051 0.5224 0.1386 1
O O8 4 0.1155 0.6773 0.7694 1
O O9 4 0.1487 0.5495 0.6088 1
O O10 4 0.1989 0.6096 0.3772 1
O O11 4 0.2869 0.6815 0.0173 1
O O12 4 0.3419 0.0887 0.8696 1
O O13 4 0.3502 0.0245 0.3629 1
O O14 4 0.4879 0.1430 0.6974 1
O O15 4 0.4947 0.6041 0.3081 1
F F16 4 0.2444 0.2150 0.4407 1
] | 5.384 | 0.6917 |
MP | LiMnF5 | data_[Li2Mn2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.8335]
_cell_length_b [7.0897]
_cell_length_c [3.7904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [LiMnF5]
_chemical_formula_sum '[Li2 Mn2 F10]'
_cell_volume [183.6338]
_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 0.5000 0.9631 1
Mn Mn1 2 0.0000 0.0000 0.7586 1
F F2 4 0.0000 0.2553 0.7520 1
F F3 4 0.2367 0.5000 0.2393 1
F F4 2 0.0000 0.0000 0.2565 1
] | 0.79 | 0.2739 |
MP | C(ClF)2 | data_[C8Cl16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.6073]
_cell_length_b [15.9253]
_cell_length_c [5.3517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [C(ClF)2]
_chemical_formula_sum '[C8 Cl16 F16]'
_cell_volume [904.0359]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0000 0.0000 0.0035 1
Cl Cl1 16 0.1227 0.2148 0.4364 1
F F2 16 0.0396 0.0635 0.8523 1
] | 5.711 | 0.7066 |
MP | Li2Fe3Si3O10 | data_[Li8Fe12Si12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.0280]
_cell_length_b [4.8639]
_cell_length_c [10.4938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Fe3Si3O10]
_chemical_formula_sum '[Li8 Fe12 Si12 O40]'
_cell_volume [816.4551]
_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 0.0595 0.2059 0.4782 1
Fe Fe1 8 0.1562 0.2168 0.2093 1
Fe Fe2 4 0.2500 0.2500 0.5000 1
Si Si3 8 0.1543 0.3146 0.9029 1
Si Si4 4 0.0000 0.1875 0.7500 1
O O5 8 0.0461 0.0042 0.6447 1
O O6 8 0.0648 0.4123 0.8259 1
O O7 8 0.1528 0.4580 0.0438 1
O O8 8 0.1560 0.0207 0.4001 1
O O9 8 0.2289 0.4704 0.8298 1
] | 3.143 | 0.5593 |
MP | NaNdCoWO6 | data_[Na2Nd2Co2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5433]
_cell_length_b [5.6095]
_cell_length_c [7.9556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaNdCoWO6]
_chemical_formula_sum '[Na2 Nd2 Co2 W2 O12]'
_cell_volume [247.3779]
_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 0.2546 0.4998 0.5001 1
Nd Nd1 2 0.2414 0.4405 0.0011 1
Co Co2 2 0.2504 0.9779 0.7442 1
W W3 2 0.2553 0.9849 0.2632 1
O O4 2 0.0230 0.6945 0.8077 1
O O5 2 0.0421 0.7180 0.1921 1
O O6 2 0.1701 0.9619 0.4895 1
O O7 2 0.3378 0.0087 0.0070 1
O O8 2 0.4363 0.2756 0.2811 1
O O9 2 0.4657 0.2897 0.7223 1
] | 2.446 | 0.5005 |
MP | SbOF | data_[Sb8O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [10.2605]
_cell_length_b [10.2605]
_cell_length_c [4.5482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [SbOF]
_chemical_formula_sum '[Sb8 O8 F8]'
_cell_volume [478.8248]
_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
[
Sb Sb0 8 0.0391 0.7686 0.8676 1
O O1 8 0.1199 0.1260 0.8299 1
F F2 8 0.0287 0.3358 0.1962 1
] | 3.656 | 0.5958 |
MP | LiLa3Ti2O9 | data_[Li4La12Ti8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9030]
_cell_length_b [5.6492]
_cell_length_c [18.5099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiLa3Ti2O9]
_chemical_formula_sum '[Li4 La12 Ti8 O36]'
_cell_volume [747.8652]
_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 0.3333 0.5011 0.3344 1
La La1 4 0.0917 0.0420 0.3322 1
La La2 4 0.2584 0.5320 0.4970 1
La La3 4 0.4266 0.0505 0.6722 1
Ti Ti4 4 0.1729 0.5084 0.6690 1
Ti Ti5 2 0.0000 0.0000 0.5000 1
Ti Ti6 2 0.5000 0.0000 0.5000 1
O O7 4 0.0245 0.7173 0.5676 1
O O8 4 0.0466 0.2052 0.5927 1
O O9 4 0.0469 0.0213 0.8092 1
O O10 4 0.2747 0.5145 0.0279 1
O O11 4 0.2777 0.7181 0.2309 1
O O12 4 0.2996 0.1983 0.2570 1
O O13 4 0.3639 0.6962 0.9071 1
O O14 4 0.3742 0.0261 0.1359 1
O O15 4 0.3947 0.2204 0.9342 1
] | 2.779 | 0.5302 |
MP | Rb2Cd2(MoO4)3 | data_[Rb8Cd8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [11.4846]
_cell_length_b [11.4846]
_cell_length_c [11.4846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2Cd2(MoO4)3]
_chemical_formula_sum '[Rb8 Cd8 Mo12 O48]'
_cell_volume [1514.7796]
_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 0.0526 0.0526 0.0526 1
Rb Rb1 4 0.1812 0.3188 0.6812 1
Cd Cd2 4 0.1000 0.9000 0.4000 1
Cd Cd3 4 0.1649 0.6649 0.8351 1
Mo Mo4 12 0.0196 0.2143 0.3765 1
O O5 12 0.0079 0.5622 0.7666 1
O O6 12 0.0127 0.0658 0.3250 1
O O7 12 0.0468 0.8069 0.2301 1
O O8 12 0.0939 0.8333 0.7572 1
] | 4.125 | 0.6253 |
MP | Li2NbV3O8 | data_[Li8Nb4V12O32]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.5908]
_cell_length_b [8.5908]
_cell_length_c [8.5908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Li2NbV3O8]
_chemical_formula_sum '[Li8 Nb4 V12 O32]'
_cell_volume [634.0169]
_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 0.0001 0.4999 0.5001 1
Nb Nb1 4 0.1250 0.8750 0.3750 1
V V2 12 0.1202 0.1298 0.6250 1
O O3 24 0.1104 0.1107 0.3809 1
O O4 8 0.1138 0.6138 0.8862 1
] | 1.326 | 0.3686 |
MP | SrGa2(SiO4)2 | data_[Sr8Ga16Si16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4057]
_cell_length_b [13.3302]
_cell_length_c [8.5954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrGa2(SiO4)2]
_chemical_formula_sum '[Sr8 Ga16 Si16 O64]'
_cell_volume [1513.2837]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1834 0.2449 0.6982 1
Ga Ga1 8 0.0799 0.3728 0.0257 1
Ga Ga2 8 0.1301 0.0709 0.3809 1
Si Si3 8 0.0789 0.1396 0.0090 1
Si Si4 8 0.1440 0.4212 0.4030 1
O O5 8 0.0443 0.1344 0.4981 1
O O6 8 0.0590 0.3719 0.4970 1
O O7 8 0.1081 0.2499 0.9408 1
O O8 8 0.1187 0.0647 0.8809 1
O O9 8 0.1340 0.4575 0.8938 1
O O10 8 0.1408 0.1270 0.1893 1
O O11 8 0.1487 0.3718 0.2299 1
O O12 8 0.2499 0.3750 0.5070 1
] | 4.042 | 0.6203 |
MP | Ba4CrGa2(S3F2)2 | data_[Ba16Cr4Ga8S24F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.2656]
_cell_length_b [18.7177]
_cell_length_c [6.2427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba4CrGa2(S3F2)2]
_chemical_formula_sum '[Ba16 Cr4 Ga8 S24 F16]'
_cell_volume [1550.0580]
_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 0.0000 0.0779 0.7564 1
Ba Ba1 8 0.2488 0.0782 0.2313 1
Cr Cr2 4 0.1250 0.2500 0.4973 1
Ga Ga3 4 0.0501 0.7500 0.8483 1
Ga Ga4 4 0.2010 0.7500 0.3453 1
S S5 8 0.0281 0.1518 0.2835 1
S S6 8 0.2217 0.1517 0.7113 1
S S7 4 0.0373 0.7500 0.2186 1
S S8 4 0.2131 0.7500 0.7159 1
F F9 8 0.1253 0.5036 0.9867 1
F F10 8 0.1254 0.5017 0.4892 1
] | 2.149 | 0.4711 |
MP | K2LiNbO4 | data_[K8Li4Nb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1526]
_cell_length_b [8.6800]
_cell_length_c [10.8331]
_cell_angle_alpha [87.6207]
_cell_angle_beta [80.9112]
_cell_angle_gamma [89.4032]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2LiNbO4]
_chemical_formula_sum '[K8 Li4 Nb4 O16]'
_cell_volume [570.7767]
_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 1 0.1297 0.7398 0.5724 1
K K1 1 0.2454 0.0180 0.2410 1
K K2 1 0.3085 0.4897 0.3076 1
K K3 1 0.3214 0.2621 0.9086 1
K K4 1 0.6444 0.8070 0.1139 1
K K5 1 0.7446 0.4555 0.6633 1
K K6 1 0.8217 0.0511 0.8086 1
K K7 1 0.8379 0.2150 0.4107 1
Li Li8 1 0.4139 0.9614 0.6932 1
Li Li9 1 0.6032 0.7395 0.7908 1
Li Li10 1 0.7035 0.5323 0.9373 1
Li Li11 1 0.9016 0.5450 0.2101 1
Nb Nb12 1 0.1769 0.7068 0.9246 1
Nb Nb13 1 0.3069 0.2161 0.5664 1
Nb Nb14 1 0.6808 0.7679 0.4359 1
Nb Nb15 1 0.7902 0.2868 0.0769 1
O O16 1 0.0349 0.2830 0.1606 1
O O17 1 0.0997 0.6959 0.0970 1
O O18 1 0.1441 0.0381 0.6266 1
O O19 1 0.1579 0.4033 0.5908 1
O O20 1 0.3388 0.8874 0.8706 1
O O21 1 0.4051 0.2100 0.3957 1
O O22 1 0.4113 0.5667 0.8734 1
O O23 1 0.4308 0.7749 0.3589 1
O O24 1 0.5465 0.1878 0.6581 1
O O25 1 0.6022 0.7820 0.6161 1
O O26 1 0.6255 0.1063 0.0818 1
O O27 1 0.6520 0.4780 0.1217 1
O O28 1 0.8267 0.5791 0.3923 1
O O29 1 0.8660 0.9249 0.3698 1
O O30 1 0.8751 0.3315 0.9047 1
O O31 1 0.9016 0.7054 0.8593 1
] | 3.807 | 0.6056 |
MP | As2O3 | data_[As48O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2156]
_cell_length_b [14.0508]
_cell_length_c [13.9110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2O3]
_chemical_formula_sum '[As48 O72]'
_cell_volume [2171.6293]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.0916 0.0603 0.2918 1
As As1 4 0.0926 0.7303 0.2794 1
As As2 4 0.0954 0.1012 0.7972 1
As As3 4 0.1504 0.7482 0.0129 1
As As4 4 0.1540 0.0795 0.5232 1
As As5 4 0.1546 0.0844 0.0273 1
As As6 4 0.3420 0.2466 0.4699 1
As As7 4 0.3486 0.5851 0.4812 1
As As8 4 0.3502 0.5846 0.9857 1
As As9 4 0.4054 0.5660 0.7129 1
As As10 4 0.4063 0.2296 0.7004 1
As As11 4 0.4087 0.6050 0.2185 1
O O12 4 0.0474 0.1050 0.9190 1
O O13 4 0.0482 0.6455 0.7644 1
O O14 4 0.0530 0.1859 0.2787 1
O O15 4 0.0554 0.0414 0.4153 1
O O16 4 0.0575 0.5215 0.2662 1
O O17 4 0.0578 0.7114 0.4033 1
O O18 4 0.2316 0.1983 0.0402 1
O O19 4 0.2400 0.5277 0.0550 1
O O20 4 0.2413 0.6478 0.5481 1
O O21 4 0.2588 0.6872 0.9456 1
O O22 4 0.2640 0.1336 0.4515 1
O O23 4 0.2642 0.0247 0.9599 1
O O24 4 0.4401 0.6297 0.0947 1
O O25 4 0.4431 0.1459 0.2242 1
O O26 4 0.4468 0.6889 0.7405 1
O O27 4 0.4488 0.2210 0.5772 1
O O28 4 0.4504 0.5572 0.5905 1
O O29 4 0.4518 0.0201 0.7261 1
] | 3.379 | 0.5767 |
MP | AlVO3 | data_[Al16V16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [25.7650]
_cell_length_b [5.8798]
_cell_length_c [5.8372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AlVO3]
_chemical_formula_sum '[Al16 V16 O48]'
_cell_volume [861.5299]
_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 2 0.0038 0.0000 0.0081 1
Al Al1 2 0.0395 0.5000 0.7822 1
Al Al2 2 0.0396 0.5000 0.3008 1
Al Al3 2 0.1614 0.5000 0.6583 1
Al Al4 2 0.2078 0.0000 0.4606 1
Al Al5 2 0.2539 0.5000 0.2560 1
Al Al6 2 0.3778 0.5000 0.1346 1
Al Al7 2 0.4150 0.0000 0.9254 1
V V8 4 0.1253 0.2440 0.1267 1
V V9 4 0.2907 0.2436 0.7942 1
V V10 4 0.4592 0.2499 0.4613 1
V V11 2 0.2075 0.0000 0.9589 1
V V12 2 0.3778 0.5000 0.6254 1
O O13 4 0.0355 0.2937 0.5380 1
O O14 4 0.0419 0.2700 0.0448 1
O O15 4 0.2046 0.2464 0.6990 1
O O16 4 0.2111 0.2475 0.2185 1
O O17 4 0.3749 0.2608 0.8922 1
O O18 4 0.3822 0.2863 0.3710 1
O O19 2 0.1188 0.5000 0.3632 1
O O20 2 0.1191 0.5000 0.8726 1
O O21 2 0.1298 0.0000 0.9058 1
O O22 2 0.1360 0.0000 0.3569 1
O O23 2 0.2799 0.0000 0.5618 1
O O24 2 0.2848 0.0000 0.0118 1
O O25 2 0.2947 0.5000 0.5530 1
O O26 2 0.2969 0.5000 0.0453 1
O O27 2 0.4580 0.5000 0.2004 1
O O28 2 0.4597 0.0000 0.7234 1
O O29 2 0.4604 0.5000 0.7143 1
O O30 2 0.4608 0.0000 0.2103 1
] | 1.168 | 0.3439 |
MP | K2AgAsCl6 | data_[K8Ag4As4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3982]
_cell_length_b [10.3982]
_cell_length_c [10.3982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2AgAsCl6]
_chemical_formula_sum '[K8 Ag4 As4 Cl24]'
_cell_volume [1124.2664]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Ag Ag1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2415 1
] | 1.519 | 0.3962 |
MP | ZnP4H16(NO8)2 | data_[Zn1P4H16N2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [P-1]
_cell_length_a [7.1477]
_cell_length_b [7.4193]
_cell_length_c [7.8386]
_cell_angle_alpha [80.7319]
_cell_angle_beta [71.0899]
_cell_angle_gamma [89.7505]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnP4H16(NO8)2]
_chemical_formula_sum '[Zn1 P4 H16 N2 O16]'
_cell_volume [387.6107]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.5000 0.0000 1
P P1 2 0.1652 0.7460 0.2574 1
P P2 2 0.2460 0.2168 0.7416 1
H H3 2 0.1201 0.7018 0.6525 1
H H4 2 0.1221 0.8344 0.7942 1
H H5 2 0.2423 0.9790 0.0227 1
H H6 2 0.3238 0.3927 0.1759 1
H H7 2 0.3561 0.1651 0.1892 1
H H8 2 0.4263 0.2819 0.3286 1
H H9 2 0.4338 0.7263 0.4227 1
H H10 2 0.4454 0.6835 0.8998 1
N N11 2 0.4157 0.2890 0.1983 1
O O12 2 0.0585 0.7209 0.7808 1
O O13 2 0.0712 0.2376 0.6507 1
O O14 2 0.2024 0.6156 0.1191 1
O O15 2 0.2321 0.0201 0.8408 1
O O16 2 0.2371 0.6911 0.4188 1
O O17 2 0.2399 0.3628 0.8568 1
O O18 2 0.2542 0.9431 0.1554 1
O O19 2 0.4291 0.2490 0.5599 1
] | 4.964 | 0.6713 |
MP | SF4 | data_[S2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.0866]
_cell_length_b [5.0866]
_cell_length_c [6.7639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [SF4]
_chemical_formula_sum '[S2 F8]'
_cell_volume [175.0058]
_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
[
S S0 2 0.0000 0.0000 0.0000 1
F F1 8 0.2227 0.2227 0.9022 1
] | 1.193 | 0.3479 |
MP | K2TiO3 | data_[K8Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.1940]
_cell_length_b [7.0362]
_cell_length_c [5.5134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2TiO3]
_chemical_formula_sum '[K8 Ti4 O12]'
_cell_volume [395.4611]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1631 0.3519 0.7500 1
Ti Ti1 4 0.0000 0.0848 0.2500 1
O O2 8 0.1255 0.0000 0.0000 1
O O3 4 0.0000 0.3371 0.2500 1
] | 3.412 | 0.579 |
MP | FeP3O11 | data_[Fe4P12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2401]
_cell_length_b [7.9671]
_cell_length_c [9.4288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeP3O11]
_chemical_formula_sum '[Fe4 P12 O44]'
_cell_volume [866.0283]
_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 0.2500 0.2500 0.0000 1
P P1 8 0.1678 0.0785 0.2845 1
P P2 4 0.0000 0.1817 0.7500 1
O O3 8 0.0752 0.0560 0.6829 1
O O4 8 0.0798 0.2757 0.8822 1
O O5 8 0.0902 0.1968 0.3570 1
O O6 8 0.2146 0.1735 0.1818 1
O O7 8 0.2488 0.0086 0.9212 1
O O8 4 0.0000 0.3007 0.2500 1
] | 1.545 | 0.3998 |
MP | Cs2CoH12(SO7)2 | data_[Cs4Co2H24S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
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 [6.4316]
_cell_length_b [12.9787]
_cell_length_c [9.3662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9373]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2CoH12(SO7)2]
_chemical_formula_sum '[Cs4 Co2 H24 S4 O28]'
_cell_volume [747.9207]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1486 0.1436 0.3694 1
Co Co1 2 0.5000 0.0000 0.0000 1
H H2 4 0.1687 0.5581 0.6022 1
H H3 4 0.1802 0.0995 0.7833 1
H H4 4 0.1873 0.6384 0.4803 1
H H5 4 0.4154 0.1298 0.7622 1
H H6 4 0.4306 0.5975 0.2274 1
H H7 4 0.4839 0.6849 0.3505 1
S S8 4 0.2400 0.6474 0.8983 1
O O9 4 0.1040 0.5825 0.7722 1
O O10 4 0.1078 0.7376 0.9183 1
O O11 4 0.2056 0.5639 0.5069 1
O O12 4 0.3040 0.5831 0.0354 1
O O13 4 0.3377 0.1100 0.8351 1
O O14 4 0.4383 0.6848 0.8599 1
O O15 4 0.4853 0.1113 0.1672 1
] | 2.874 | 0.5381 |
MP | TbMg(BO2)5 | data_[Tb4Mg4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
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 [8.6424]
_cell_length_b [7.6598]
_cell_length_c [12.3844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.7076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TbMg(BO2)5]
_chemical_formula_sum '[Tb4 Mg4 B20 O40]'
_cell_volume [621.4730]
_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
[
Tb Tb0 4 0.0535 0.1907 0.2405 1
Mg Mg1 4 0.4738 0.5908 0.8723 1
B B2 4 0.0877 0.6733 0.6041 1
B B3 4 0.1536 0.5981 0.9955 1
B B4 4 0.2777 0.0317 0.0556 1
B B5 4 0.3417 0.5764 0.2587 1
B B6 4 0.4779 0.1874 0.9119 1
O O7 4 0.0267 0.7285 0.9796 1
O O8 4 0.0933 0.1091 0.9187 1
O O9 4 0.1175 0.5473 0.8763 1
O O10 4 0.1968 0.7110 0.2312 1
O O11 4 0.2335 0.5281 0.6481 1
O O12 4 0.3105 0.5309 0.1277 1
O O13 4 0.3128 0.0867 0.8060 1
O O14 4 0.3263 0.6263 0.5094 1
O O15 4 0.4239 0.1512 0.4267 1
O O16 4 0.4527 0.1500 0.1346 1
] | 6.071 | 0.7221 |
MP | Si2Ag9NO11 | data_[Si2Ag9N1O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8254]
_cell_length_b [6.9430]
_cell_length_c [9.0096]
_cell_angle_alpha [107.9723]
_cell_angle_beta [98.6401]
_cell_angle_gamma [95.3912]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si2Ag9NO11]
_chemical_formula_sum '[Si2 Ag9 N1 O11]'
_cell_volume [338.8499]
_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
[
Si Si0 1 0.2761 0.6733 0.8204 1
Si Si1 1 0.7330 0.3244 0.1824 1
Ag Ag2 1 0.0144 0.2859 0.5142 1
Ag Ag3 1 0.0187 0.6918 0.4877 1
Ag Ag4 1 0.1802 0.0355 0.1426 1
Ag Ag5 1 0.2575 0.5319 0.1430 1
Ag Ag6 1 0.2718 0.1877 0.8594 1
Ag Ag7 1 0.5010 0.5001 0.5017 1
Ag Ag8 1 0.7309 0.8094 0.1499 1
Ag Ag9 1 0.7633 0.4745 0.8655 1
Ag Ag10 1 0.8293 0.9649 0.8615 1
N N11 1 0.5255 0.0052 0.5025 1
O O12 1 0.1177 0.8217 0.7468 1
O O13 1 0.1217 0.4409 0.7714 1
O O14 1 0.3424 0.9069 0.4017 1
O O15 1 0.3436 0.7730 0.0168 1
O O16 1 0.4873 0.3402 0.2555 1
O O17 1 0.5084 0.1516 0.6239 1
O O18 1 0.5232 0.6616 0.7491 1
O O19 1 0.6621 0.2243 0.9863 1
O O20 1 0.7274 0.9587 0.4803 1
O O21 1 0.8894 0.1745 0.2555 1
O O22 1 0.8899 0.5550 0.2296 1
] | 0.15 | 0.0875 |
MP | SrLaNiRuO6 | data_[Sr2La2Ni2Ru2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.5892]
_cell_length_b [5.6745]
_cell_length_c [9.6807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrLaNiRuO6]
_chemical_formula_sum '[Sr2 La2 Ni2 Ru2 O12]'
_cell_volume [250.7584]
_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 0.7573 0.2107 0.7500 1
La La1 2 0.2376 0.2973 0.2481 1
Ni Ni2 2 0.9993 0.2479 0.4997 1
Ru Ru3 2 0.4998 0.2476 0.9999 1
O O4 2 0.1869 0.4606 0.9637 1
O O5 2 0.2578 0.0364 0.4565 1
O O6 2 0.3237 0.2706 0.7557 1
O O7 2 0.6593 0.2340 0.2442 1
O O8 2 0.7508 0.4766 0.5399 1
O O9 2 0.8275 0.0477 0.0421 1
] | 0.413 | 0.1805 |
MP | Tl4Te3Pb | data_[Tl16Te12Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.9964]
_cell_length_b [8.9964]
_cell_length_c [13.4913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Tl4Te3Pb]
_chemical_formula_sum '[Tl16 Te12 Pb4]'
_cell_volume [1091.9250]
_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
[
Tl Tl0 16 0.1468 0.3532 0.1576 1
Te Te1 8 0.1643 0.3357 0.5000 1
Te Te2 4 0.0000 0.0000 0.2500 1
Pb Pb3 4 0.0000 0.0000 0.0000 1
] | 0.104 | 0.0663 |
MP | LiCo(PO3)4 | data_[Li2Co2P8O24]
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_1]
_cell_length_a [7.2533]
_cell_length_b [9.1614]
_cell_length_c [7.6533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4617]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiCo(PO3)4]
_chemical_formula_sum '[Li2 Co2 P8 O24]'
_cell_volume [479.5075]
_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 0.3787 0.6671 0.5875 1
Co Co1 2 0.2440 0.9999 0.2423 1
P P2 2 0.0477 0.4136 0.5218 1
P P3 2 0.0895 0.7891 0.8688 1
P P4 2 0.4019 0.2119 0.6407 1
P P5 2 0.4442 0.5806 0.9780 1
O O6 2 0.0692 0.1780 0.1727 1
O O7 2 0.0906 0.9063 0.3669 1
O O8 2 0.0906 0.8702 0.6822 1
O O9 2 0.0950 0.9078 0.0058 1
O O10 2 0.1572 0.5501 0.5230 1
O O11 2 0.1854 0.2741 0.5814 1
O O12 2 0.3035 0.7206 0.9236 1
O O13 2 0.3455 0.4422 0.9872 1
O O14 2 0.4040 0.1300 0.8246 1
O O15 2 0.4080 0.1002 0.4964 1
O O16 2 0.4396 0.0950 0.1574 1
O O17 2 0.4409 0.8245 0.3287 1
] | 0.98 | 0.3112 |
MP | Li2Ti3VO8 | data_[Li4Ti6V2O16]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3671]
_cell_length_b [5.9606]
_cell_length_c [6.0580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Ti3VO8]
_chemical_formula_sum '[Li4 Ti6 V2 O16]'
_cell_volume [308.5409]
_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
Li Li1 2 0.0000 0.5000 0.0000 1
Ti Ti2 4 0.2500 0.2500 0.5000 1
Ti Ti3 2 0.0000 0.5000 0.5000 1
V V4 2 0.0000 0.0000 0.5000 1
O O5 8 0.0190 0.2631 0.2845 1
O O6 4 0.2367 0.5000 0.7090 1
O O7 4 0.2468 0.0000 0.7059 1
] | 0.219 | 0.1156 |
MP | Rb2Ti4H3F21 | data_[Rb4Ti8H6F42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.5544]
_cell_length_b [10.5805]
_cell_length_c [10.9298]
_cell_angle_alpha [89.4420]
_cell_angle_beta [66.1965]
_cell_angle_gamma [64.2372]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2Ti4H3F21]
_chemical_formula_sum '[Rb4 Ti8 H6 F42]'
_cell_volume [985.1787]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0943 0.1588 0.3564 1
Rb Rb1 2 0.3148 0.0733 0.8904 1
Ti Ti2 2 0.2047 0.4011 0.6059 1
Ti Ti3 2 0.2227 0.6881 0.8254 1
Ti Ti4 2 0.3277 0.5733 0.2813 1
Ti Ti5 2 0.3466 0.8564 0.5030 1
H H6 2 0.1983 0.4493 0.9986 1
H H7 2 0.3467 0.8136 0.1238 1
H H8 2 0.3579 0.2665 0.1573 1
F F9 2 0.0072 0.5347 0.6474 1
F F10 2 0.0177 0.8065 0.8681 1
F F11 2 0.1224 0.6920 0.3386 1
F F12 2 0.1380 0.9652 0.5494 1
F F13 2 0.1688 0.3093 0.7443 1
F F14 2 0.1867 0.6010 0.9722 1
F F15 2 0.2042 0.3574 0.0118 1
F F16 2 0.2163 0.5410 0.7191 1
F F17 2 0.2271 0.2749 0.4796 1
F F18 2 0.2549 0.8196 0.8933 1
F F19 2 0.2779 0.5024 0.4519 1
F F20 2 0.2857 0.7462 0.6462 1
F F21 2 0.3154 0.9145 0.1257 1
F F22 2 0.3407 0.4219 0.1886 1
F F23 2 0.3420 0.7140 0.3858 1
F F24 2 0.3564 0.9624 0.6228 1
F F25 2 0.3744 0.1694 0.1470 1
F F26 2 0.3931 0.6530 0.1324 1
F F27 2 0.4128 0.9311 0.3552 1
F F28 2 0.4373 0.2937 0.5498 1
F F29 2 0.4493 0.5493 0.7539 1
] | 4.423 | 0.6426 |
MP | Ba2CoWO6 | data_[Ba4Co2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.7564]
_cell_length_b [5.7564]
_cell_length_c [8.4367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2CoWO6]
_chemical_formula_sum '[Ba4 Co2 W2 O12]'
_cell_volume [279.5540]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2500 1
Co Co1 2 0.0000 0.0000 0.0000 1
W W2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2415 0.7585 0.5000 1
O O4 4 0.0000 0.0000 0.2679 1
] | 1.843 | 0.4372 |
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