Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | K2Ti(Si2O5)3 | data_[K4Ti2Si12O30]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.0086]
_cell_length_b [12.9385]
_cell_length_c [7.7587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K2Ti(Si2O5)3]
_chemical_formula_sum '[K4 Ti2 Si12 O30]'
_cell_volume [675.7084]
_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 0.1904 0.5945 0.4206 1
K K1 2 0.1996 0.8911 0.1508 1
Ti Ti2 2 0.2440 0.2506 0.7510 1
Si Si3 2 0.0078 0.3218 0.3316 1
Si Si4 2 0.0133 0.1578 0.0439 1
Si Si5 2 0.3065 0.4940 0.9309 1
Si Si6 2 0.3290 0.9903 0.7086 1
Si Si7 2 0.4487 0.3334 0.4426 1
Si Si8 2 0.4544 0.1656 0.1637 1
O O9 2 0.0232 0.2076 0.8569 1
O O10 2 0.0258 0.2734 0.5255 1
O O11 2 0.0737 0.7401 0.8354 1
O O12 2 0.1336 0.9243 0.7221 1
O O13 2 0.1353 0.5573 0.9976 1
O O14 2 0.2072 0.3919 0.8286 1
O O15 2 0.2256 0.3655 0.3199 1
O O16 2 0.2347 0.1170 0.1630 1
O O17 2 0.2671 0.1084 0.6670 1
O O18 2 0.3868 0.5686 0.7922 1
O O19 2 0.4111 0.9370 0.5482 1
O O20 2 0.4385 0.2215 0.9755 1
O O21 2 0.4509 0.2998 0.6427 1
O O22 2 0.4649 0.7403 0.6595 1
O O23 2 0.4991 0.4719 0.1019 1
] | 3.439 | 0.002 | 0.5809 | 0.0042 |
MP | Ba2TbNbO6 | data_[Ba8Tb4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5817]
_cell_length_b [8.5817]
_cell_length_c [8.5817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2TbNbO6]
_chemical_formula_sum '[Ba8 Tb4 Nb4 O24]'
_cell_volume [632.0038]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Tb Tb1 4 0.0000 0.0000 0.5000 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2362 1
] | 2.852 | 0.004 | 0.5363 | 0.0073 |
MP | Re3Br7 | data_[Re12Br28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.1870]
_cell_length_b [10.7662]
_cell_length_c [14.9083]
_cell_angle_alpha [92.8360]
_cell_angle_beta [102.1578]
_cell_angle_gamma [101.5126]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Re3Br7]
_chemical_formula_sum '[Re12 Br28]'
_cell_volume [1559.0756]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 2 0.3211 0.0424 0.1613 1
Re Re1 2 0.3231 0.2457 0.1170 1
Re Re2 2 0.3314 0.3891 0.2728 1
Re Re3 2 0.3321 0.1767 0.3173 1
Re Re4 2 0.4339 0.6636 0.7612 1
Re Re5 2 0.4345 0.8655 0.7159 1
Br Br6 2 0.1091 0.0331 0.2266 1
Br Br7 2 0.1103 0.3163 0.1473 1
Br Br8 2 0.1950 0.5467 0.7523 1
Br Br9 2 0.1955 0.8930 0.6605 1
Br Br10 2 0.1963 0.8842 0.0285 1
Br Br11 2 0.2132 0.4868 0.3741 1
Br Br12 2 0.2173 0.1422 0.4490 1
Br Br13 2 0.2180 0.2360 0.9499 1
Br Br14 2 0.3946 0.8939 0.3031 1
Br Br15 2 0.4069 0.5493 0.1610 1
Br Br16 2 0.4331 0.5163 0.6213 1
Br Br17 2 0.4503 0.9923 0.8669 1
Br Br18 2 0.4520 0.7071 0.9302 1
Br Br19 2 0.4554 0.8083 0.5543 1
] | 0.36 | 0.0 | 0.1643 | 0.0 |
MP | AlH12(NO5)3 | data_[Al4H48N12O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
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 [C2/c]
_cell_length_a [11.8128]
_cell_length_b [12.2170]
_cell_length_c [8.6061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AlH12(NO5)3]
_chemical_formula_sum '[Al4 H48 N12 O60]'
_cell_volume [1237.0803]
_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
[
Al Al0 4 0.2500 0.2500 0.0000 1
H H1 8 0.0454 0.3239 0.9426 1
H H2 8 0.1132 0.0989 0.8842 1
H H3 8 0.1216 0.3646 0.8005 1
H H4 8 0.1361 0.2042 0.2381 1
H H5 8 0.1913 0.3256 0.2644 1
H H6 8 0.2161 0.0427 0.9951 1
N N7 8 0.1371 0.3972 0.5153 1
N N8 4 0.0000 0.0410 0.2500 1
O O9 8 0.0710 0.3181 0.4774 1
O O10 8 0.0841 0.0906 0.3170 1
O O11 8 0.1218 0.3203 0.8981 1
O O12 8 0.1330 0.4466 0.6440 1
O O13 8 0.1761 0.1130 0.9676 1
O O14 8 0.1844 0.2615 0.1932 1
O O15 8 0.2086 0.4270 0.4214 1
O O16 4 0.0000 0.0645 0.7500 1
] | 3.57 | 0.0 | 0.59 | 0.0 |
MP | Na2CoSiCO7 | data_[Na8Co4Si4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.5882]
_cell_length_b [6.3079]
_cell_length_c [10.2971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2CoSiCO7]
_chemical_formula_sum '[Na8 Co4 Si4 C4 O28]'
_cell_volume [622.7281]
_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 0.2385 0.5059 0.1275 1
Na Na1 4 0.2415 0.0018 0.6149 1
Co Co2 2 0.3656 0.2500 0.9086 1
Co Co3 2 0.3989 0.2500 0.3947 1
Si Si4 2 0.4245 0.7500 0.8478 1
Si Si5 2 0.4346 0.7500 0.3366 1
C C6 2 0.0583 0.2500 0.3646 1
C C7 2 0.0772 0.2500 0.8649 1
O O8 4 0.3351 0.5396 0.8934 1
O O9 4 0.3426 0.5337 0.3673 1
O O10 2 0.0544 0.7500 0.1198 1
O O11 2 0.0748 0.7500 0.6323 1
O O12 2 0.1204 0.2500 0.2555 1
O O13 2 0.1303 0.2500 0.4700 1
O O14 2 0.1357 0.2500 0.7546 1
O O15 2 0.1577 0.2500 0.9691 1
O O16 2 0.4157 0.2500 0.0951 1
O O17 2 0.4184 0.2500 0.5802 1
O O18 2 0.4237 0.7500 0.6865 1
O O19 2 0.4591 0.7500 0.1773 1
] | 0.209 | 0.08 | 0.1117 | 0.0783 |
MP | KY(CO)8 | data_[K2Y2C16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mcc]
_cell_length_a [6.2840]
_cell_length_b [6.2840]
_cell_length_c [11.7303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [124]
_chemical_formula_structural [KY(CO)8]
_chemical_formula_sum '[K2 Y2 C16 O16]'
_cell_volume [463.2136]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.2500 1
Y Y1 2 0.5000 0.5000 0.2500 1
C C2 16 0.0980 0.4360 0.0629 1
O O3 16 0.2152 0.3551 0.1389 1
] | 2.1 | 0.312 | 0.466 | 0.2146 |
MP | Rb3LaBr6 | data_[Rb12La4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.5714]
_cell_length_b [8.6008]
_cell_length_c [13.9004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3LaBr6]
_chemical_formula_sum '[Rb12 La4 Br24]'
_cell_volume [1651.8473]
_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 0.0975 0.5355 0.8586 1
Rb Rb1 4 0.3164 0.0653 0.7661 1
Rb Rb2 4 0.3192 0.5678 0.6127 1
La La3 2 0.0000 0.0000 0.0000 1
La La4 2 0.5000 0.0000 0.5000 1
Br Br5 4 0.1030 0.7126 0.0946 1
Br Br6 4 0.1208 0.5004 0.3668 1
Br Br7 4 0.1404 0.1789 0.1586 1
Br Br8 4 0.3421 0.2101 0.5041 1
Br Br9 4 0.3441 0.7138 0.8930 1
Br Br10 4 0.4994 0.6443 0.1952 1
] | 3.853 | 0.01 | 0.6086 | 0.0152 |
MP | Os(C2N3)3 | data_[Os4C24N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.0667]
_cell_length_b [13.8507]
_cell_length_c [11.3546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Os(C2N3)3]
_chemical_formula_sum '[Os4 C24 N36]'
_cell_volume [1111.3736]
_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
[
Os Os0 4 0.0000 0.2798 0.2500 1
C C1 16 0.1594 0.1433 0.5975 1
C C2 8 0.1591 0.3669 0.7500 1
N N3 16 0.1903 0.3358 0.1349 1
N N4 8 0.0000 0.1183 0.5513 1
N N5 8 0.1914 0.1710 0.2500 1
N N6 4 0.0000 0.4127 0.7500 1
] | 1.216 | 0.336 | 0.3516 | 0.226 |
MP | Ba6Gd2Al4O15 | data_[Ba12Gd4Al8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.9870]
_cell_length_b [5.9982]
_cell_length_c [18.6077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba6Gd2Al4O15]
_chemical_formula_sum '[Ba12 Gd4 Al8 O30]'
_cell_volume [891.1586]
_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 0.0309 0.2553 0.0901 1
Ba Ba1 4 0.4984 0.2426 0.0824 1
Ba Ba2 2 0.0000 0.2759 0.7500 1
Ba Ba3 2 0.5000 0.3301 0.7500 1
Gd Gd4 4 0.2478 0.2540 0.9100 1
Al Al5 4 0.2202 0.2273 0.2667 1
Al Al6 4 0.2474 0.2485 0.5568 1
O O7 4 0.0575 0.2406 0.6071 1
O O8 4 0.2361 0.4926 0.5009 1
O O9 4 0.2379 0.0086 0.4980 1
O O10 4 0.2481 0.4451 0.3325 1
O O11 4 0.2698 0.0315 0.8086 1
O O12 4 0.3063 0.3138 0.1859 1
O O13 4 0.4583 0.2456 0.5932 1
O O14 2 0.0000 0.2105 0.2500 1
] | 3.432 | 0.0 | 0.5804 | 0.0 |
MP | Zr2Mo(PO6)2 | data_[Zr8Mo4P8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.5908]
_cell_length_b [9.3466]
_cell_length_c [9.4977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Zr2Mo(PO6)2]
_chemical_formula_sum '[Zr8 Mo4 P8 O48]'
_cell_volume [1117.7042]
_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
[
Zr Zr0 8 0.1293 0.2745 0.5462 1
Mo Mo1 4 0.0000 0.0379 0.2500 1
P P2 8 0.1430 0.3816 0.8960 1
O O3 8 0.0296 0.3278 0.9230 1
O O4 8 0.0711 0.1498 0.3707 1
O O5 8 0.0924 0.0739 0.6583 1
O O6 8 0.1511 0.4571 0.4299 1
O O7 8 0.1720 0.3581 0.7391 1
O O8 8 0.2215 0.2992 0.9911 1
] | 3.172 | 0.0 | 0.5615 | 0.0 |
MP | Sr3La4O9 | data_[Sr6La8O18]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3644]
_cell_length_b [9.7815]
_cell_length_c [10.3896]
_cell_angle_alpha [76.9220]
_cell_angle_beta [71.4459]
_cell_angle_gamma [74.5847]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr3La4O9]
_chemical_formula_sum '[Sr6 La8 O18]'
_cell_volume [675.7166]
_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 1 0.0093 0.9046 0.7217 1
Sr Sr1 1 0.0520 0.4455 0.0725 1
Sr Sr2 1 0.3824 0.1774 0.2298 1
Sr Sr3 1 0.6751 0.4244 0.4560 1
Sr Sr4 1 0.8106 0.7444 0.4643 1
Sr Sr5 1 0.8734 0.1780 0.9425 1
La La6 1 0.0779 0.4732 0.6776 1
La La7 1 0.2012 0.8613 0.0504 1
La La8 1 0.3076 0.8024 0.3851 1
La La9 1 0.4056 0.1602 0.8859 1
La La10 1 0.4237 0.1052 0.5677 1
La La11 1 0.5700 0.5419 0.8690 1
La La12 1 0.7083 0.8259 0.0819 1
La La13 1 0.8897 0.1091 0.3002 1
O O14 1 0.0543 0.7212 0.9710 1
O O15 1 0.0797 0.7941 0.2814 1
O O16 1 0.1067 0.6954 0.5969 1
O O17 1 0.1141 0.1758 0.0585 1
O O18 1 0.2026 0.0411 0.8030 1
O O19 1 0.2456 0.0136 0.4730 1
O O20 1 0.3896 0.3208 0.6716 1
O O21 1 0.3897 0.9463 0.1649 1
O O22 1 0.4381 0.3454 0.9892 1
O O23 1 0.5152 0.7233 0.9832 1
O O24 1 0.5645 0.2458 0.3639 1
O O25 1 0.6300 0.6764 0.3295 1
O O26 1 0.7146 0.0183 0.8773 1
O O27 1 0.7335 0.9792 0.5249 1
O O28 1 0.7692 0.5203 0.6364 1
O O29 1 0.7720 0.0232 0.1535 1
O O30 1 0.8800 0.4430 0.8969 1
O O31 1 0.9839 0.3190 0.3058 1
] | 2.473 | 0.192 | 0.5031 | 0.1514 |
MP | NaLiNiPO4F | data_[Na4Li4Ni4P4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8477]
_cell_length_b [11.2974]
_cell_length_c [5.0785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaLiNiPO4F]
_chemical_formula_sum '[Na4 Li4 Ni4 P4 O16 F4]'
_cell_volume [392.8729]
_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 0.4903 0.1651 0.7482 1
Li Li1 4 0.2551 0.0816 0.2340 1
Ni Ni2 4 0.0197 0.1721 0.7658 1
P P3 4 0.2435 0.5818 0.2256 1
O O4 4 0.1023 0.6710 0.3633 1
O O5 4 0.1947 0.5738 0.9247 1
O O6 4 0.2163 0.0414 0.8566 1
O O7 4 0.4556 0.6242 0.2626 1
F F8 4 0.2104 0.2134 0.4650 1
] | 4.559 | 0.0 | 0.6501 | 0.0 |
MP | KNa3Al4(GeO4)4 | data_[K2Na6Al8Ge8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
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 [P2_1]
_cell_length_a [10.2834]
_cell_length_b [8.7763]
_cell_length_c [10.3401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KNa3Al4(GeO4)4]
_chemical_formula_sum '[K2 Na6 Al8 Ge8 O32]'
_cell_volume [812.1181]
_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 0.0177 0.4223 0.0086 1
Na Na1 2 0.0033 0.4333 0.4513 1
Na Na2 2 0.4160 0.3973 0.0162 1
Na Na3 2 0.4246 0.9376 0.4495 1
Al Al4 2 0.0834 0.2428 0.7635 1
Al Al5 2 0.2364 0.2418 0.3293 1
Al Al6 2 0.3313 0.7762 0.0970 1
Al Al7 2 0.3423 0.6891 0.6682 1
Ge Ge8 2 0.0939 0.6142 0.7648 1
Ge Ge9 2 0.2481 0.6019 0.3327 1
Ge Ge10 2 0.3203 0.0736 0.0876 1
Ge Ge11 2 0.3375 0.1812 0.6785 1
O O12 2 0.0152 0.4314 0.7431 1
O O13 2 0.0449 0.2548 0.2837 1
O O14 2 0.0593 0.6069 0.2884 1
O O15 2 0.1544 0.2183 0.6394 1
O O16 2 0.1716 0.6188 0.6470 1
O O17 2 0.2141 0.2210 0.9522 1
O O18 2 0.2312 0.6430 0.9544 1
O O19 2 0.2634 0.1001 0.2268 1
O O20 2 0.2817 0.7490 0.2359 1
O O21 2 0.2827 0.4209 0.2824 1
O O22 2 0.3021 0.8897 0.6169 1
O O23 2 0.3564 0.2039 0.5211 1
O O24 2 0.3709 0.6192 0.5245 1
O O25 2 0.3891 0.9878 0.7509 1
O O26 2 0.4741 0.2793 0.8356 1
O O27 2 0.4969 0.6598 0.8429 1
] | 3.322 | 0.324 | 0.5726 | 0.2203 |
MP | CeSe2 | data_[Ce4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [4.0814]
_cell_length_b [24.2891]
_cell_length_c [7.0803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce4 Se8]'
_cell_volume [701.9019]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.9250 1
Se Se1 8 0.0000 0.0695 0.2580 1
] | 0.491 | 0.287 | 0.2026 | 0.2024 |
MP | SmTaO4 | data_[Sm4Ta4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9291]
_cell_length_b [14.9978]
_cell_length_c [5.5523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SmTaO4]
_chemical_formula_sum '[Sm4 Ta4 O16]'
_cell_volume [327.1838]
_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
[
Sm Sm0 4 0.0000 0.1833 0.8670 1
Ta Ta1 4 0.0000 0.4151 0.8094 1
O O2 4 0.0000 0.0926 0.2671 1
O O3 4 0.0000 0.2992 0.5957 1
O O4 4 0.0000 0.3349 0.0822 1
O O5 4 0.0000 0.4705 0.4635 1
] | 3.467 | 0.058 | 0.5829 | 0.061 |
MP | Li5GeN3 | data_[Li80Ge16N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3089]
_cell_length_b [8.3692]
_cell_length_c [21.1046]
_cell_angle_alpha [97.6248]
_cell_angle_beta [97.5383]
_cell_angle_gamma [109.2238]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5GeN3]
_chemical_formula_sum '[Li80 Ge16 N48]'
_cell_volume [1349.3027]
_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
[
Li Li0 1 0.0003 0.2735 0.5068 1
Li Li1 1 0.0014 0.7503 0.0040 1
Li Li2 1 0.0015 0.7447 0.4972 1
Li Li3 1 0.0054 0.9763 0.7502 1
Li Li4 1 0.0069 0.0151 0.2375 1
Li Li5 1 0.0148 0.5232 0.2455 1
Li Li6 1 0.0683 0.5620 0.4189 1
Li Li7 1 0.0698 0.3327 0.6785 1
Li Li8 1 0.0721 0.1146 0.4271 1
Li Li9 1 0.0865 0.3275 0.1768 1
Li Li10 1 0.0946 0.8463 0.6641 1
Li Li11 1 0.1015 0.1050 0.9228 1
Li Li12 1 0.1116 0.8351 0.1663 1
Li Li13 1 0.1593 0.6729 0.5724 1
Li Li14 1 0.1756 0.6561 0.0806 1
Li Li15 1 0.1808 0.4208 0.8228 1
Li Li16 1 0.1812 0.9468 0.8451 1
Li Li17 1 0.2328 0.9736 0.9900 1
Li Li18 1 0.2331 0.2155 0.7542 1
Li Li19 1 0.2406 0.5017 0.4990 1
Li Li20 1 0.2446 0.4758 0.9944 1
Li Li21 1 0.2489 0.0106 0.4919 1
Li Li22 1 0.2638 0.7479 0.2530 1
Li Li23 1 0.2848 0.2492 0.2376 1
Li Li24 1 0.3001 0.5809 0.6548 1
Li Li25 1 0.3027 0.7995 0.4182 1
Li Li26 1 0.3231 0.5722 0.1751 1
Li Li27 1 0.3367 0.3185 0.4287 1
Li Li28 1 0.3454 0.3479 0.9049 1
Li Li29 1 0.3498 0.0815 0.6784 1
Li Li30 1 0.3588 0.0762 0.1598 1
Li Li31 1 0.3608 0.8452 0.9202 1
Li Li32 1 0.3979 0.8873 0.0672 1
Li Li33 1 0.4099 0.4497 0.0870 1
Li Li34 1 0.4255 0.1968 0.3330 1
Li Li35 1 0.4258 0.6653 0.3386 1
Li Li36 1 0.4289 0.6701 0.8453 1
Li Li37 1 0.4362 0.4587 0.5837 1
Li Li38 1 0.4449 0.1644 0.8337 1
Li Li39 1 0.4775 0.0071 0.2508 1
Li Li40 1 0.4960 0.7213 0.9931 1
Li Li41 1 0.4974 0.7374 0.4891 1
Li Li42 1 0.5143 0.2683 0.5163 1
Li Li43 1 0.5143 0.9851 0.7522 1
Li Li44 1 0.5217 0.5185 0.2563 1
Li Li45 1 0.5647 0.3128 0.6550 1
Li Li46 1 0.5690 0.5477 0.4167 1
Li Li47 1 0.5784 0.3667 0.1636 1
Li Li48 1 0.5817 0.8165 0.6635 1
Li Li49 1 0.5935 0.0695 0.9188 1
Li Li50 1 0.6123 0.5966 0.9123 1
Li Li51 1 0.6379 0.1430 0.0897 1
Li Li52 1 0.6388 0.9098 0.3231 1
Li Li53 1 0.6660 0.6483 0.0804 1
Li Li54 1 0.6700 0.9149 0.8453 1
Li Li55 1 0.6712 0.6860 0.5733 1
Li Li56 1 0.6788 0.4190 0.3387 1
Li Li57 1 0.6852 0.4179 0.8303 1
Li Li58 1 0.7196 0.1954 0.5927 1
Li Li59 1 0.7263 0.2304 0.7382 1
Li Li60 1 0.7346 0.9782 0.0066 1
Li Li61 1 0.7438 0.7832 0.7553 1
Li Li62 1 0.7561 0.5179 0.9964 1
Li Li63 1 0.7604 0.0026 0.5103 1
Li Li64 1 0.7647 0.5004 0.5018 1
Li Li65 1 0.7685 0.7689 0.2571 1
Li Li66 1 0.8083 0.3329 0.9160 1
Li Li67 1 0.8386 0.3316 0.4212 1
Li Li68 1 0.8389 0.6201 0.1743 1
Li Li69 1 0.8419 0.0628 0.6685 1
Li Li70 1 0.8455 0.8565 0.9239 1
Li Li71 1 0.8480 0.0802 0.1538 1
Li Li72 1 0.9002 0.1370 0.3322 1
Li Li73 1 0.9069 0.8848 0.0850 1
Li Li74 1 0.9103 0.7053 0.8343 1
Li Li75 1 0.9144 0.6500 0.3288 1
Li Li76 1 0.9229 0.9069 0.5820 1
Li Li77 1 0.9380 0.4332 0.5836 1
Li Li78 1 0.9653 0.2312 0.9908 1
Li Li79 1 0.9654 0.4800 0.7604 1
Ge Ge80 1 0.0779 0.5834 0.9142 1
Ge Ge81 1 0.1520 0.1566 0.0806 1
Ge Ge82 1 0.1549 0.9315 0.3340 1
Ge Ge83 1 0.1712 0.4047 0.3297 1
Ge Ge84 1 0.1797 0.1809 0.5859 1
Ge Ge85 1 0.2320 0.7416 0.7555 1
Ge Ge86 1 0.4299 0.9279 0.5822 1
Ge Ge87 1 0.4801 0.4910 0.7459 1
Ge Ge88 1 0.4878 0.2587 0.9999 1
Ge Ge89 1 0.5665 0.0809 0.4216 1
Ge Ge90 1 0.5752 0.8304 0.1630 1
Ge Ge91 1 0.7509 0.2476 0.2436 1
Ge Ge92 1 0.8107 0.8254 0.4137 1
Ge Ge93 1 0.8201 0.5932 0.6666 1
Ge Ge94 1 0.9026 0.4126 0.0867 1
Ge Ge95 1 0.9117 0.1674 0.8292 1
N N96 1 0.0006 0.5042 0.4989 1
N N97 1 0.0086 0.0097 0.0074 1
N N98 1 0.0264 0.7798 0.2583 1
N N99 1 0.0624 0.5896 0.6797 1
N N100 1 0.0634 0.8564 0.4095 1
N N101 1 0.0719 0.3443 0.9071 1
N N102 1 0.1040 0.0867 0.1587 1
N N103 1 0.1309 0.3900 0.0844 1
N N104 1 0.1599 0.6686 0.8333 1
N N105 1 0.1620 0.1652 0.3346 1
N N106 1 0.1977 0.9464 0.5830 1
N N107 1 0.2324 0.7202 0.9892 1
N N108 1 0.2518 0.4871 0.2579 1
N N109 1 0.2542 0.2571 0.5121 1
N N110 1 0.2588 0.9696 0.7535 1
N N111 1 0.3068 0.5487 0.4071 1
N N112 1 0.3284 0.3339 0.6669 1
N N113 1 0.3515 0.8288 0.1674 1
N N114 1 0.3582 0.1056 0.9246 1
N N115 1 0.3966 0.9318 0.3437 1
N N116 1 0.3982 0.1838 0.0779 1
N N117 1 0.4145 0.6983 0.5769 1
N N118 1 0.4269 0.4134 0.8206 1
N N119 1 0.4574 0.7145 0.7449 1
N N120 1 0.4965 0.9943 0.4974 1
N N121 1 0.4979 0.4814 0.9995 1
N N122 1 0.5358 0.2628 0.2496 1
N N123 1 0.5795 0.0699 0.6562 1
N N124 1 0.5821 0.3057 0.4209 1
N N125 1 0.5879 0.6145 0.1726 1
N N126 1 0.5931 0.8307 0.9208 1
N N127 1 0.6545 0.9010 0.0893 1
N N128 1 0.6780 0.6773 0.3385 1
N N129 1 0.6859 0.1649 0.8307 1
N N130 1 0.6892 0.4395 0.5910 1
N N131 1 0.7200 0.5130 0.7413 1
N N132 1 0.7347 0.2590 0.0130 1
N N133 1 0.7414 0.0128 0.2418 1
N N134 1 0.7562 0.7550 0.4901 1
N N135 1 0.7922 0.0568 0.4133 1
N N136 1 0.8326 0.3376 0.1682 1
N N137 1 0.8343 0.8175 0.6656 1
N N138 1 0.8565 0.5882 0.9136 1
N N139 1 0.9222 0.6393 0.0878 1
N N140 1 0.9228 0.3897 0.3218 1
N N141 1 0.9272 0.9515 0.8376 1
N N142 1 0.9514 0.1655 0.5882 1
N N143 1 0.9880 0.2372 0.7544 1
] | 0.001 | 0.0 | 0.0017 | 0.0 |
MP | TbCl3 | data_[Tb4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8228]
_cell_length_b [13.2333]
_cell_length_c [8.5788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TbCl3]
_chemical_formula_sum '[Tb4 Cl12]'
_cell_volume [433.9887]
_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 0.0000 0.2406 0.2500 1
Cl Cl1 8 0.0000 0.1583 0.5684 1
Cl Cl2 4 0.0000 0.4004 0.7500 1
] | 3.797 | 0.0 | 0.605 | 0.0 |
MP | Li2Si2NiO6 | data_[Li12Si12Ni6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.0409]
_cell_length_b [7.1320]
_cell_length_c [9.8222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li2Si2NiO6]
_chemical_formula_sum '[Li12 Si12 Ni6 O36]'
_cell_volume [703.3886]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2253 0.2888 0.4568 1
Li Li1 4 0.2292 0.2208 0.0356 1
Li Li2 2 0.0000 0.7704 0.7685 1
Li Li3 2 0.0000 0.7882 0.2436 1
Si Si4 4 0.2263 0.0232 0.7532 1
Si Si5 4 0.2267 0.4760 0.7431 1
Si Si6 2 0.0000 0.5171 0.9696 1
Si Si7 2 0.0000 0.9804 0.5258 1
Ni Ni8 2 0.0000 0.2490 0.2465 1
Ni Ni9 2 0.0000 0.5180 0.4657 1
Ni Ni10 2 0.0000 0.9801 0.0233 1
O O11 4 0.1232 0.5570 0.8605 1
O O12 4 0.1251 0.9448 0.6332 1
O O13 4 0.1310 0.0455 0.1939 1
O O14 4 0.1334 0.4445 0.3017 1
O O15 4 0.1727 0.9466 0.8986 1
O O16 4 0.1789 0.5366 0.5919 1
O O17 4 0.2235 0.2495 0.7580 1
O O18 2 0.0000 0.1895 0.4621 1
O O19 2 0.0000 0.3062 0.0313 1
O O20 2 0.0000 0.6971 0.0685 1
O O21 2 0.0000 0.7990 0.4288 1
] | 3.448 | 0.103 | 0.5816 | 0.095 |
MP | GdSbMo2O9 | data_[Gd8Sb8Mo16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Sb 2.0500 1.4500 0.8300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1595]
_cell_length_b [14.4557]
_cell_length_c [10.9257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [GdSbMo2O9]
_chemical_formula_sum '[Gd8 Sb8 Mo16 O72]'
_cell_volume [1730.9360]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.1253 0.2500 1
Gd Gd1 4 0.0000 0.3273 0.7500 1
Sb Sb2 8 0.1344 0.4843 0.5358 1
Mo Mo3 8 0.1535 0.1062 0.0268 1
Mo Mo4 8 0.2471 0.1870 0.6952 1
O O5 8 0.0178 0.4419 0.6006 1
O O6 8 0.0796 0.0153 0.8990 1
O O7 8 0.0845 0.2134 0.9360 1
O O8 8 0.1181 0.2628 0.2741 1
O O9 8 0.1356 0.0882 0.1769 1
O O10 8 0.1430 0.1623 0.5055 1
O O11 8 0.1775 0.2669 0.7519 1
O O12 8 0.1876 0.4082 0.9225 1
O O13 8 0.2110 0.4224 0.1999 1
] | 2.711 | 0.015 | 0.5244 | 0.021 |
MP | Ho6Mn(GeS7)2 | data_[Ho6Mn1Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.7890]
_cell_length_b [9.7890]
_cell_length_c [5.8035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Ho6Mn(GeS7)2]
_chemical_formula_sum '[Ho6 Mn1 Ge2 S14]'
_cell_volume [481.6172]
_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
[
Ho Ho0 3 0.1118 0.3093 0.9568 1
Ho Ho1 3 0.4699 0.4444 0.4584 1
Mn Mn2 1 0.3333 0.6667 0.2455 1
Ge Ge3 1 0.0000 0.0000 0.3785 1
Ge Ge4 1 0.6667 0.3333 0.8809 1
S S5 3 0.0827 0.5679 0.0129 1
S S6 3 0.1797 0.4156 0.4968 1
S S7 3 0.2377 0.1477 0.2157 1
S S8 3 0.4288 0.1851 0.7184 1
S S9 1 0.0000 0.0000 0.7590 1
S S10 1 0.6667 0.3333 0.2606 1
] | 0.965 | 0.002 | 0.3084 | 0.0042 |
MP | Cs2Na6Al6Ge7O30 | data_[Cs2Na6Al6Ge7O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
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 [P3]
_cell_length_a [13.0241]
_cell_length_b [13.0241]
_cell_length_c [5.2457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Cs2Na6Al6Ge7O30]
_chemical_formula_sum '[Cs2 Na6 Al6 Ge7 O30]'
_cell_volume [770.5924]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.7610 1
Cs Cs1 1 0.3333 0.6667 0.2604 1
Na Na2 3 0.3893 0.1951 0.7681 1
Na Na3 3 0.5323 0.0668 0.2532 1
Al Al4 3 0.0027 0.2519 0.2523 1
Al Al5 3 0.0840 0.6691 0.7520 1
Ge Ge6 3 0.0001 0.7509 0.2523 1
Ge Ge7 3 0.0842 0.4176 0.7523 1
Ge Ge8 1 0.6667 0.3333 0.6706 1
O O9 3 0.0397 0.6602 0.0749 1
O O10 3 0.0459 0.3842 0.0776 1
O O11 3 0.0496 0.5259 0.6493 1
O O12 3 0.0963 0.9031 0.2045 1
O O13 3 0.2363 0.4734 0.7034 1
O O14 3 0.2818 0.1397 0.1497 1
O O15 3 0.2882 0.2825 0.5774 1
O O16 3 0.2935 0.0066 0.5753 1
O O17 3 0.5496 0.3004 0.4230 1
O O18 3 0.5782 0.2082 0.8937 1
] | 0.276 | 0.068 | 0.1365 | 0.069 |
MP | Na6Zn3As4O19 | data_[Na24Zn12As16O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [12.3390]
_cell_length_b [12.3390]
_cell_length_c [12.3390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Na6Zn3As4O19]
_chemical_formula_sum '[Na24 Zn12 As16 O76]'
_cell_volume [1878.6031]
_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 12 0.0070 0.7465 0.8248 1
Na Na1 12 0.0088 0.2483 0.0760 1
Zn Zn2 12 0.0052 0.7624 0.1262 1
As As3 4 0.0174 0.4826 0.5174 1
As As4 4 0.0269 0.5269 0.9731 1
As As5 4 0.2197 0.2197 0.2197 1
As As6 4 0.2365 0.7635 0.2635 1
O O7 12 0.0025 0.2348 0.8764 1
O O8 12 0.0275 0.0607 0.6519 1
O O9 12 0.0548 0.9214 0.8783 1
O O10 12 0.0861 0.2051 0.2604 1
O O11 12 0.1365 0.8318 0.1908 1
O O12 4 0.0527 0.9473 0.4473 1
O O13 4 0.0612 0.0612 0.0612 1
O O14 4 0.1843 0.3157 0.6843 1
O O15 4 0.2012 0.7012 0.7988 1
] | 0.371 | 0.167 | 0.1678 | 0.1366 |
MP | Ge3Rh2Se3 | data_[Ge36Rh24Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.2646]
_cell_length_b [12.2646]
_cell_length_c [15.0646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ge3Rh2Se3]
_chemical_formula_sum '[Ge36 Rh24 Se36]'
_cell_volume [1962.4305]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 18 0.0100 0.8370 0.8391 1
Ge Ge1 18 0.0594 0.4546 0.1066 1
Rh Rh2 18 0.0009 0.5023 0.2497 1
Rh Rh3 6 0.0000 0.0000 0.2481 1
Se Se4 18 0.0238 0.8368 0.3337 1
Se Se5 18 0.0511 0.4542 0.5964 1
] | 0.297 | 0.0 | 0.1437 | 0.0 |
MP | AgSbN2 | data_[Ag3Sb3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2313]
_cell_length_b [3.2313]
_cell_length_c [19.2699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [AgSbN2]
_chemical_formula_sum '[Ag3 Sb3 N6]'
_cell_volume [174.2500]
_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
[
Ag Ag0 3 0.0000 0.0000 0.5000 1
Sb Sb1 3 -0.0000 -0.0000 0.0000 1
N N2 6 0.0000 0.0000 0.3897 1
] | 0.015 | 0.335 | 0.0146 | 0.2255 |
MP | In2PdPt | data_[In4Pd2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.2542]
_cell_length_b [10.5991]
_cell_length_c [15.1270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [In2PdPt]
_chemical_formula_sum '[In4 Pd2 Pt2]'
_cell_volume [1644.0802]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.2485 0.5000 0.5000 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
Pt Pt2 2 0.0000 0.5000 0.5000 1
] | 0.509 | 1.63 | 0.2075 | 0.5928 |
MP | W2(CN2)3 | data_[W12C18N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0835]
_cell_length_b [5.0835]
_cell_length_c [30.9494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [W2(CN2)3]
_chemical_formula_sum '[W12 C18 N36]'
_cell_volume [692.6434]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 12 0.0000 0.0000 0.1669 1
C C1 18 -0.0000 0.3345 0.7500 1
N N2 36 0.0057 0.3515 0.0432 1
] | 0.274 | 0.27 | 0.1358 | 0.1938 |
MP | K2Pr4Cl9O2 | data_[K4Pr8Cl18O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
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 [8.4795]
_cell_length_b [11.4968]
_cell_length_c [9.5941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2Pr4Cl9O2]
_chemical_formula_sum '[K4 Pr8 Cl18 O4]'
_cell_volume [905.7590]
_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 0.2393 0.5483 0.4467 1
Pr Pr1 4 0.2844 0.5434 0.9559 1
Pr Pr2 2 0.3816 0.2500 0.1608 1
Pr Pr3 2 0.3873 0.2500 0.7859 1
Cl Cl4 4 0.1065 0.0926 0.1239 1
Cl Cl5 4 0.1220 0.0853 0.6997 1
Cl Cl6 4 0.4899 0.0002 0.2769 1
Cl Cl7 2 0.2516 0.7500 0.1344 1
Cl Cl8 2 0.2526 0.7500 0.7571 1
Cl Cl9 2 0.3998 0.2500 0.4778 1
O O10 4 0.4518 0.1215 0.9889 1
] | 0.42 | 0.038 | 0.1826 | 0.0438 |
MP | VOF | data_[V4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.4366]
_cell_length_b [7.0300]
_cell_length_c [3.0832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [VOF]
_chemical_formula_sum '[V4 O4 F4]'
_cell_volume [139.5106]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.0000 1
V V1 2 0.0000 0.5000 0.5000 1
O O2 4 0.2003 0.5000 0.0000 1
F F3 4 0.0000 0.1958 0.5000 1
] | 0.577 | 0.063 | 0.2251 | 0.0651 |
MP | PtN2 | data_[Pt4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [4.8687]
_cell_length_b [4.8687]
_cell_length_c [4.8687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [PtN2]
_chemical_formula_sum '[Pt4 N8]'
_cell_volume [115.4058]
_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
[
Pt Pt0 4 0.0000 0.0000 0.0000 1
N N1 8 0.0839 0.5839 0.9161 1
] | 1.325 | 0.215 | 0.3685 | 0.1645 |
MP | Li2CuF4 | data_[Li8Cu4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.4640]
_cell_length_b [5.8730]
_cell_length_c [5.8720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li2CuF4]
_chemical_formula_sum '[Li8 Cu4 F16]'
_cell_volume [291.8900]
_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 0.2500 0.2477 0.7500 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
F F2 8 0.0000 0.2340 0.7670 1
F F3 8 0.2320 0.5000 0.5000 1
] | 0.451 | 0.021 | 0.1915 | 0.0275 |
MP | GaRe(Cl3O)2 | data_[Ga4Re4Cl24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4568]
_cell_length_b [8.6640]
_cell_length_c [11.6978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GaRe(Cl3O)2]
_chemical_formula_sum '[Ga4 Re4 Cl24 O8]'
_cell_volume [1180.2550]
_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
[
Ga Ga0 4 0.2465 0.6464 0.6263 1
Re Re1 4 0.2572 0.2229 0.6254 1
Cl Cl2 4 0.1046 0.2409 0.1854 1
Cl Cl3 4 0.1245 0.7174 0.1741 1
Cl Cl4 4 0.1563 0.0338 0.9815 1
Cl Cl5 4 0.3335 0.0301 0.2757 1
Cl Cl6 4 0.3720 0.7316 0.0739 1
Cl Cl7 4 0.4046 0.2003 0.0675 1
O O8 4 0.1916 0.1029 0.5048 1
O O9 4 0.3344 0.1045 0.7425 1
] | 1.975 | 0.0 | 0.4524 | 0.0 |
MP | LiSn(PO3)4 | data_[Li4Sn4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nnm]
_cell_length_a [9.5579]
_cell_length_b [9.5579]
_cell_length_c [9.5176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [134]
_chemical_formula_structural [LiSn(PO3)4]
_chemical_formula_sum '[Li4 Sn4 P16 O48]'
_cell_volume [869.4553]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.7500 1
Sn Sn1 4 0.0000 0.5000 0.2500 1
P P2 8 0.0000 0.2162 0.5000 1
P P3 8 0.0000 0.2230 0.0000 1
O O4 16 0.0637 0.2999 0.1215 1
O O5 16 0.0726 0.2928 0.6176 1
O O6 8 0.1108 0.1108 0.4277 1
O O7 8 0.1160 0.1160 0.9334 1
] | 0.016 | 0.081 | 0.0153 | 0.079 |
MP | RbH18RuN6(ClO2)4 | data_[Rb3H54Ru3N18Cl12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.2854]
_cell_length_b [7.2854]
_cell_length_c [27.7960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [RbH18RuN6(ClO2)4]
_chemical_formula_sum '[Rb3 H54 Ru3 N18 Cl12 O24]'
_cell_volume [1277.6677]
_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
[
Rb Rb0 3 -0.0000 0.0000 0.5000 1
H H1 18 0.0082 0.6940 0.0529 1
H H2 18 0.0541 0.5764 0.5930 1
H H3 18 0.0761 0.5269 0.3561 1
Ru Ru4 3 0.0000 0.0000 0.0000 1
N N5 18 0.0548 0.5001 0.6240 1
Cl Cl6 6 0.0000 0.0000 0.1861 1
Cl Cl7 6 0.0000 0.0000 0.3732 1
O O8 18 0.0836 0.8670 0.2039 1
O O9 6 0.0000 0.0000 0.1335 1
] | 0.195 | 0.426 | 0.1062 | 0.2658 |
MP | Sm9Al(SiS7)3 | data_[Sm54Al6Si18S126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [17.4155]
_cell_length_b [17.4155]
_cell_length_c [17.1201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sm9Al(SiS7)3]
_chemical_formula_sum '[Sm54 Al6 Si18 S126]'
_cell_volume [4496.8303]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 9 0.0327 0.8344 0.8568 1
Sm Sm1 9 0.0340 0.8460 0.5221 1
Sm Sm2 9 0.0362 0.8367 0.1821 1
Sm Sm3 9 0.1691 0.4675 0.3494 1
Sm Sm4 9 0.1691 0.4673 0.0227 1
Sm Sm5 9 0.1790 0.4794 0.6889 1
Al Al6 3 0.0000 0.0000 0.2637 1
Al Al7 3 0.0000 0.0000 0.7638 1
Si Si8 9 0.0018 0.6685 0.3821 1
Si Si9 9 0.0020 0.3349 0.5487 1
S S10 9 0.0053 0.3363 0.7595 1
S S11 9 0.0057 0.6679 0.2595 1
S S12 9 0.0156 0.4548 0.2644 1
S S13 9 0.0216 0.8935 0.3386 1
S S14 9 0.0236 0.8921 0.6856 1
S S15 9 0.0247 0.4559 0.9303 1
S S16 9 0.0250 0.4575 0.5982 1
S S17 9 0.0256 0.8806 0.0150 1
S S18 9 0.1211 0.7682 0.7646 1
S S19 9 0.1227 0.7716 0.4317 1
S S20 9 0.1242 0.7634 0.0967 1
S S21 9 0.1279 0.0207 0.8389 1
S S22 9 0.1316 0.0250 0.1851 1
S S23 9 0.1453 0.0255 0.5151 1
] | 1.982 | 0.0 | 0.4532 | 0.0 |
MP | Nb2O5 | data_[Nb16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.8627]
_cell_length_b [14.7110]
_cell_length_c [15.4389]
_cell_angle_alpha [73.1558]
_cell_angle_beta [82.8105]
_cell_angle_gamma [82.4677]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb2O5]
_chemical_formula_sum '[Nb16 O40]'
_cell_volume [828.9003]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.0425 0.3290 0.6288 1
Nb Nb1 1 0.0623 0.9783 0.8989 1
Nb Nb2 1 0.0748 0.7535 0.0971 1
Nb Nb3 1 0.1007 0.4086 0.3677 1
Nb Nb4 1 0.1515 0.0612 0.6291 1
Nb Nb5 1 0.2078 0.4883 0.0984 1
Nb Nb6 1 0.2458 0.1387 0.3661 1
Nb Nb7 1 0.3417 0.2165 0.1005 1
Nb Nb8 1 0.6588 0.7836 0.9004 1
Nb Nb9 1 0.7505 0.8621 0.6346 1
Nb Nb10 1 0.7920 0.5118 0.9023 1
Nb Nb11 1 0.8461 0.9398 0.3713 1
Nb Nb12 1 0.9021 0.5926 0.6322 1
Nb Nb13 1 0.9271 0.2471 0.9034 1
Nb Nb14 1 0.9376 0.0227 0.1013 1
Nb Nb15 1 0.9922 0.6722 0.3711 1
O O16 1 0.0142 0.9105 0.0614 1
O O17 1 0.0276 0.7292 0.2176 1
O O18 1 0.0508 0.5411 0.3627 1
O O19 1 0.0753 0.3580 0.5000 1
O O20 1 0.0846 0.1832 0.6365 1
O O21 1 0.1032 0.0180 0.7763 1
O O22 1 0.1307 0.8145 0.9263 1
O O23 1 0.1453 0.6266 0.0818 1
O O24 1 0.1674 0.4515 0.2212 1
O O25 1 0.1916 0.2655 0.3544 1
O O26 1 0.2033 0.0924 0.4985 1
O O27 1 0.2291 0.8976 0.6422 1
O O28 1 0.2740 0.5138 0.9384 1
O O29 1 0.2818 0.3441 0.0898 1
O O30 1 0.3049 0.1650 0.2232 1
O O31 1 0.3305 0.9798 0.3608 1
O O32 1 0.3741 0.6047 0.6417 1
O O33 1 0.4129 0.2323 0.9454 1
O O34 1 0.4261 0.0610 0.0869 1
O O35 1 0.4831 0.6856 0.3516 1
O O36 1 0.5183 0.3144 0.6487 1
O O37 1 0.5743 0.9401 0.9131 1
O O38 1 0.5884 0.7686 0.0552 1
O O39 1 0.6263 0.3961 0.3594 1
O O40 1 0.6674 0.0207 0.6402 1
O O41 1 0.6954 0.8344 0.7777 1
O O42 1 0.7169 0.6559 0.9119 1
O O43 1 0.7258 0.4860 0.0628 1
O O44 1 0.7681 0.1030 0.3590 1
O O45 1 0.7950 0.9078 0.5020 1
O O46 1 0.8070 0.7352 0.6458 1
O O47 1 0.8329 0.5486 0.7794 1
O O48 1 0.8546 0.3738 0.9191 1
O O49 1 0.8705 0.1861 0.0741 1
O O50 1 0.8953 0.9843 0.2240 1
O O51 1 0.9129 0.8181 0.3630 1
O O52 1 0.9298 0.6435 0.5000 1
O O53 1 0.9492 0.4598 0.6373 1
O O54 1 0.9758 0.2719 0.7825 1
O O55 1 0.9869 0.0905 0.9387 1
] | 1.764 | 0.0 | 0.4278 | 0.0 |
MP | Cd11(CN5)2 | data_[Cd22C4N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [14.4500]
_cell_length_b [14.4500]
_cell_length_c [3.4099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Cd11(CN5)2]
_chemical_formula_sum '[Cd22 C4 N20]'
_cell_volume [711.9990]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 8 0.0179 0.2077 0.5000 1
Cd Cd1 8 0.0954 0.6107 0.5000 1
Cd Cd2 4 0.1624 0.8376 0.0000 1
Cd Cd3 2 0.0000 0.0000 0.0000 1
C C4 4 0.1994 0.1994 0.0000 1
N N5 8 0.0140 0.6838 0.0000 1
N N6 4 0.0821 0.9179 0.5000 1
N N7 4 0.1385 0.1385 0.0000 1
N N8 4 0.2402 0.7598 0.5000 1
] | 0.202 | 0.341 | 0.109 | 0.2283 |
MP | Cs2PrAuCl6 | data_[Cs8Pr4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pr 1.1300 1.8500 1.0600
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0771]
_cell_length_b [11.0771]
_cell_length_c [11.0771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2PrAuCl6]
_chemical_formula_sum '[Cs8 Pr4 Au4 Cl24]'
_cell_volume [1359.1758]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Pr Pr1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2490 1
] | 1.874 | 0.116 | 0.4409 | 0.104 |
MP | UTl2(MoO5)2 | data_[U8Tl16Mo16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.1603]
_cell_length_b [14.2436]
_cell_length_c [14.2382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [UTl2(MoO5)2]
_chemical_formula_sum '[U8 Tl16 Mo16 O80]'
_cell_volume [2263.3557]
_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
[
U U0 4 0.1559 0.7621 0.9837 1
U U1 4 0.1629 0.2716 0.1306 1
Tl Tl2 4 0.0082 0.4276 0.6743 1
Tl Tl3 4 0.0346 0.0520 0.9616 1
Tl Tl4 4 0.2243 0.4454 0.4050 1
Tl Tl5 4 0.2480 0.9162 0.2451 1
Mo Mo6 4 0.0512 0.6626 0.4075 1
Mo Mo7 4 0.0606 0.1153 0.6665 1
Mo Mo8 4 0.1515 0.1823 0.3890 1
Mo Mo9 4 0.1641 0.6616 0.7155 1
O O10 4 0.0022 0.8556 0.9110 1
O O11 4 0.0098 0.4481 0.8725 1
O O12 4 0.0118 0.0595 0.7713 1
O O13 4 0.0150 0.6380 0.6706 1
O O14 4 0.0407 0.6724 0.0025 1
O O15 4 0.0478 0.2801 0.9918 1
O O16 4 0.0658 0.7294 0.3041 1
O O17 4 0.0747 0.8594 0.0974 1
O O18 4 0.0936 0.1565 0.1451 1
O O19 4 0.1437 0.0324 0.6016 1
O O20 4 0.1534 0.7326 0.8202 1
O O21 4 0.1540 0.2193 0.6864 1
O O22 4 0.1552 0.2761 0.3014 1
O O23 4 0.2005 0.6404 0.4568 1
O O24 4 0.2168 0.2253 0.4961 1
O O25 4 0.2288 0.8504 0.4604 1
O O26 4 0.2293 0.3876 0.1139 1
O O27 4 0.2334 0.5529 0.7403 1
O O28 4 0.2353 0.0846 0.3519 1
O O29 4 0.2496 0.7254 0.1294 1
] | 2.23 | 0.0 | 0.4795 | 0.0 |
MP | Cs6Si2NiO8 | data_[Cs6Si2Ni1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9988]
_cell_length_b [7.1615]
_cell_length_c [8.0977]
_cell_angle_alpha [87.4859]
_cell_angle_beta [88.5295]
_cell_angle_gamma [69.3284]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs6Si2NiO8]
_chemical_formula_sum '[Cs6 Si2 Ni1 O8]'
_cell_volume [379.3544]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.2019 0.7025 0.0109 1
Cs Cs1 2 0.2792 0.7907 0.5222 1
Cs Cs2 2 0.3402 0.1695 0.8327 1
Si Si3 2 0.2211 0.2635 0.2776 1
Ni Ni4 1 0.0000 0.5000 0.5000 1
O O5 2 0.0083 0.4700 0.2640 1
O O6 2 0.1842 0.0669 0.2075 1
O O7 2 0.2339 0.2563 0.4860 1
O O8 2 0.4210 0.2969 0.1884 1
] | 3.087 | 0.018 | 0.555 | 0.0243 |
MP | KNaCaMg5Si8(O11F)2 | data_[K1Na1Ca1Mg5Si8O22F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
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 [P1]
_cell_length_a [5.3199]
_cell_length_b [10.1038]
_cell_length_c [10.3943]
_cell_angle_alpha [60.9295]
_cell_angle_beta [82.9431]
_cell_angle_gamma [75.3593]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KNaCaMg5Si8(O11F)2]
_chemical_formula_sum '[K1 Na1 Ca1 Mg5 Si8 O22 F2]'
_cell_volume [472.4639]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.9749 0.5139 0.9985 1
Na Na1 1 0.5000 0.7234 0.5529 1
Ca Ca2 1 0.5000 0.2764 0.4466 1
Mg Mg3 1 0.0001 0.1776 0.6451 1
Mg Mg4 1 0.0001 0.8184 0.3633 1
Mg Mg5 1 0.4997 0.0891 0.8226 1
Mg Mg6 1 0.4998 0.9094 0.1819 1
Mg Mg7 1 0.9998 0.0001 0.0006 1
Si Si8 1 0.1954 0.1122 0.3429 1
Si Si9 1 0.1963 0.4575 0.6567 1
Si Si10 1 0.2991 0.6409 0.1693 1
Si Si11 1 0.3000 0.8098 0.8296 1
Si Si12 1 0.7001 0.3608 0.8298 1
Si Si13 1 0.7010 0.1902 0.1691 1
Si Si14 1 0.8037 0.8863 0.6562 1
Si Si15 1 0.8047 0.5449 0.3435 1
O O16 1 0.0915 0.7872 0.7418 1
O O17 1 0.0969 0.5247 0.2610 1
O O18 1 0.2007 0.6080 0.5023 1
O O19 1 0.2029 0.1185 0.4940 1
O O20 1 0.2185 0.9758 0.8290 1
O O21 1 0.2190 0.8052 0.1699 1
O O22 1 0.2711 0.9511 0.3354 1
O O23 1 0.2754 0.2879 0.6590 1
O O24 1 0.3052 0.6661 0.0001 1
O O25 1 0.4071 0.4563 0.7659 1
O O26 1 0.4099 0.2233 0.2377 1
O O27 1 0.5908 0.5393 0.2373 1
O O28 1 0.5936 0.7776 0.7663 1
O O29 1 0.6965 0.3339 0.0001 1
O O30 1 0.7244 0.0531 0.6591 1
O O31 1 0.7286 0.7137 0.3353 1
O O32 1 0.7810 0.0250 0.1698 1
O O33 1 0.7816 0.1952 0.8291 1
O O34 1 0.7969 0.3874 0.4939 1
O O35 1 0.7990 0.8895 0.5023 1
O O36 1 0.9026 0.2144 0.2613 1
O O37 1 0.9081 0.4714 0.7415 1
F F38 1 0.2872 0.0994 0.9996 1
F F39 1 0.7136 0.9003 0.9996 1
] | 4.663 | 0.0 | 0.6557 | 0.0 |
MP | Ba3Gd(BO2)9 | data_[Ba6Gd2B18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.2957]
_cell_length_b [7.2957]
_cell_length_c [17.6998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3Gd(BO2)9]
_chemical_formula_sum '[Ba6 Gd2 B18 O36]'
_cell_volume [815.8863]
_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 0.3333 0.6667 0.3680 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
Gd Gd2 2 0.0000 0.0000 0.0000 1
B B3 12 0.1652 0.7144 0.5822 1
B B4 6 0.1177 0.4955 0.7500 1
O O5 12 0.0045 0.7528 0.5819 1
O O6 12 0.1241 0.5035 0.5816 1
O O7 6 0.0797 0.6673 0.2500 1
O O8 6 0.1676 0.7088 0.7500 1
] | 3.686 | 0.01 | 0.5978 | 0.0152 |
MP | NaZn3H3S2O9 | data_[Na2Zn6H6S4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
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 [P3c1]
_cell_length_a [5.9432]
_cell_length_b [5.9432]
_cell_length_c [13.8015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [158]
_chemical_formula_structural [NaZn3H3S2O9]
_chemical_formula_sum '[Na2 Zn6 H6 S4 O18]'
_cell_volume [422.1869]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.9900 1
Zn Zn1 6 0.3316 0.0101 0.2540 1
H H2 2 0.0000 0.0000 0.1325 1
H H3 2 0.3333 0.6667 0.1714 1
H H4 2 0.6667 0.3333 0.8704 1
S S5 2 0.0000 0.0000 0.4396 1
S S6 2 0.6667 0.3333 0.5637 1
O O7 6 0.0879 0.2710 0.3948 1
O O8 6 0.4824 0.0622 0.1083 1
O O9 2 0.0000 0.0000 0.2040 1
O O10 2 0.3333 0.6667 0.2422 1
O O11 2 0.6667 0.3333 0.7991 1
] | 3.373 | 0.065 | 0.5763 | 0.0667 |
MP | Li6B4O9 | data_[Li12B8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7288]
_cell_length_b [7.1635]
_cell_length_c [8.5032]
_cell_angle_alpha [93.4709]
_cell_angle_beta [100.9834]
_cell_angle_gamma [98.6145]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6B4O9]
_chemical_formula_sum '[Li12 B8 O18]'
_cell_volume [396.1440]
_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 0.0614 0.1968 0.5207 1
Li Li1 2 0.0644 0.0434 0.8730 1
Li Li2 2 0.0921 0.6645 0.2109 1
Li Li3 2 0.2536 0.6802 0.9476 1
Li Li4 2 0.3744 0.4592 0.3570 1
Li Li5 2 0.3967 0.2916 0.7690 1
B B6 2 0.2348 0.5831 0.5698 1
B B7 2 0.2644 0.3620 0.0683 1
B B8 2 0.2858 0.9029 0.7053 1
B B9 2 0.3352 0.0392 0.1550 1
O O10 2 0.1253 0.9890 0.6574 1
O O11 2 0.1491 0.6503 0.4324 1
O O12 2 0.1915 0.3093 0.9091 1
O O13 2 0.1932 0.9114 0.0548 1
O O14 2 0.2677 0.7051 0.7204 1
O O15 2 0.3045 0.2272 0.1850 1
O O16 2 0.3073 0.5461 0.1346 1
O O17 2 0.3173 0.4183 0.5760 1
O O18 2 0.4819 0.0152 0.7644 1
] | 4.589 | 0.07 | 0.6517 | 0.0706 |
MP | Ho3CuSiSe7 | data_[Ho6Cu2Si2Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3060]
_cell_length_b [10.3060]
_cell_length_c [6.0334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Ho3CuSiSe7]
_chemical_formula_sum '[Ho6 Cu2 Si2 Se14]'
_cell_volume [554.9790]
_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
[
Ho Ho0 6 0.1341 0.3562 0.7297 1
Cu Cu1 2 0.0000 0.0000 0.1779 1
Si Si2 2 0.3333 0.6667 0.3200 1
Se Se3 6 0.0993 0.5779 0.4747 1
Se Se4 6 0.1010 0.2624 0.1948 1
Se Se5 2 0.3333 0.6667 0.9424 1
] | 1.349 | 0.007 | 0.3721 | 0.0115 |
MP | Tl2ZnH12(SeO7)2 | data_[Tl4Zn2H24Se4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Zn 1.6500 1.3500 0.8800
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 [P2_1/c]
_cell_length_a [6.4569]
_cell_length_b [12.8403]
_cell_length_c [9.4164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0619]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2ZnH12(SeO7)2]
_chemical_formula_sum '[Tl4 Zn2 H24 Se4 O28]'
_cell_volume [753.8840]
_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 4 0.3496 0.6456 0.1281 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0044 0.6842 0.3572 1
H H3 4 0.0690 0.0985 0.2668 1
H H4 4 0.1017 0.6259 0.7438 1
H H5 4 0.3217 0.5896 0.7081 1
H H6 4 0.3220 0.1399 0.0264 1
H H7 4 0.3313 0.0590 0.8998 1
Se Se8 4 0.2626 0.1397 0.5948 1
O O9 4 0.0275 0.1799 0.6223 1
O O10 4 0.0296 0.6108 0.3324 1
O O11 4 0.1702 0.6097 0.6633 1
O O12 4 0.2236 0.0703 0.4399 1
O O13 4 0.2908 0.0661 0.9946 1
O O14 4 0.3946 0.0628 0.7340 1
O O15 4 0.4188 0.2429 0.5879 1
] | 3.934 | 0.0 | 0.6137 | 0.0 |
MP | Rb2Th(AsO4)2 | data_[Rb8Th4As8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Th 1.3000 1.8000 1.0800
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 [8.1827]
_cell_length_b [11.5982]
_cell_length_c [10.2616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Th(AsO4)2]
_chemical_formula_sum '[Rb8 Th4 As8 O32]'
_cell_volume [868.4747]
_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 0.1493 0.1253 0.0489 1
Rb Rb1 4 0.3357 0.1149 0.4563 1
Th Th2 4 0.2562 0.6391 0.2789 1
As As3 4 0.0648 0.6386 0.8527 1
As As4 4 0.4622 0.6321 0.6339 1
O O5 4 0.0341 0.2399 0.2499 1
O O6 4 0.0360 0.0142 0.7393 1
O O7 4 0.0673 0.6426 0.0216 1
O O8 4 0.2351 0.6062 0.5134 1
O O9 4 0.2830 0.6535 0.8684 1
O O10 4 0.4311 0.0184 0.7490 1
O O11 4 0.4534 0.1451 0.9924 1
O O12 4 0.4874 0.7421 0.2303 1
] | 3.919 | 0.0 | 0.6127 | 0.0 |
MP | Cr4(PO4)3 | data_[Cr16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pnma]
_cell_length_a [6.2150]
_cell_length_b [15.0914]
_cell_length_c [10.2956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cr4(PO4)3]
_chemical_formula_sum '[Cr16 P12 O48]'
_cell_volume [965.6554]
_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
[
Cr Cr0 8 0.0878 0.1292 0.8533 1
Cr Cr1 8 0.1399 0.1103 0.4392 1
P P2 8 0.1370 0.0720 0.1379 1
P P3 4 0.0014 0.2500 0.5978 1
O O4 8 0.0328 0.6153 0.9589 1
O O5 8 0.0572 0.5171 0.1907 1
O O6 8 0.0965 0.1624 0.6529 1
O O7 8 0.1623 0.5605 0.5465 1
O O8 8 0.1854 0.1324 0.2525 1
O O9 4 0.0687 0.2500 0.4521 1
O O10 4 0.2485 0.7500 0.3830 1
] | 0.599 | 0.07 | 0.2305 | 0.0706 |
MP | Gd3Y13O24 | data_[Gd3Y13O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2853]
_cell_length_b [9.2961]
_cell_length_c [9.2962]
_cell_angle_alpha [109.4959]
_cell_angle_beta [109.4476]
_cell_angle_gamma [109.4454]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Gd3Y13O24]
_chemical_formula_sum '[Gd3 Y13 O24]'
_cell_volume [617.8899]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 1 0.2498 0.9681 0.2184 1
Gd Gd1 1 0.7825 0.2496 0.5323 1
Gd Gd2 1 0.9676 0.7183 0.7496 1
Y Y3 1 0.0000 0.4993 0.0007 1
Y Y4 1 0.0002 0.9999 0.5000 1
Y Y5 1 0.0327 0.2833 0.2499 1
Y Y6 1 0.2176 0.7498 0.4674 1
Y Y7 1 0.2508 0.4668 0.7172 1
Y Y8 1 0.2834 0.2516 0.0331 1
Y Y9 1 0.4673 0.2175 0.7512 1
Y Y10 1 0.4993 0.5012 0.4998 1
Y Y11 1 0.5005 1.0000 0.9994 1
Y Y12 1 0.5327 0.7818 0.2492 1
Y Y13 1 0.7161 0.7496 0.9668 1
Y Y14 1 0.7497 0.5331 0.2815 1
Y Y15 1 0.7498 0.0329 0.7834 1
O O16 1 0.0104 0.7714 0.5395 1
O O17 1 0.0314 0.2605 0.9890 1
O O18 1 0.0444 0.5109 0.7738 1
O O19 1 0.2282 0.2393 0.7710 1
O O20 1 0.2313 0.9716 0.9578 1
O O21 1 0.2398 0.0113 0.4712 1
O O22 1 0.2612 0.2322 0.2720 1
O O23 1 0.2709 0.7265 0.2399 1
O O24 1 0.2714 0.5427 0.5113 1
O O25 1 0.4576 0.7290 0.9678 1
O O26 1 0.4684 0.9575 0.7294 1
O O27 1 0.4893 0.5318 0.2605 1
O O28 1 0.5106 0.4679 0.7386 1
O O29 1 0.5315 0.0395 0.2678 1
O O30 1 0.5429 0.2710 0.0317 1
O O31 1 0.7263 0.4579 0.4867 1
O O32 1 0.7295 0.2718 0.7634 1
O O33 1 0.7364 0.7706 0.7284 1
O O34 1 0.7603 0.9868 0.5315 1
O O35 1 0.7711 0.0319 0.0427 1
O O36 1 0.7715 0.7612 0.2290 1
O O37 1 0.9576 0.4890 0.2284 1
O O38 1 0.9664 0.7371 0.0109 1
O O39 1 0.9916 0.2278 0.4575 1
] | 3.473 | 0.001 | 0.5833 | 0.0024 |
MP | Ho2MgS4 | data_[Ho16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.6284]
_cell_length_b [7.5366]
_cell_length_c [12.7653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Ho2MgS4]
_chemical_formula_sum '[Ho16 Mg8 S32]'
_cell_volume [1214.9427]
_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
[
Ho Ho0 4 0.1087 0.8842 0.3144 1
Ho Ho1 4 0.1271 0.3828 0.6739 1
Ho Ho2 4 0.1339 0.6302 0.0077 1
Ho Ho3 4 0.1342 0.1301 0.0084 1
Mg Mg4 4 0.1114 0.3832 0.3084 1
Mg Mg5 4 0.1262 0.8797 0.6786 1
S S6 4 0.0133 0.8777 0.1224 1
S S7 4 0.0222 0.3744 0.1296 1
S S8 4 0.0322 0.3778 0.8693 1
S S9 4 0.0430 0.8750 0.8635 1
S S10 4 0.2122 0.8806 0.4978 1
S S11 4 0.2131 0.3806 0.4811 1
S S12 4 0.2322 0.1311 0.2247 1
S S13 4 0.2325 0.6339 0.2231 1
] | 1.339 | 0.017 | 0.3706 | 0.0232 |
MP | NiH8(ClO2)2 | data_[Ni4H32Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.9957]
_cell_length_b [9.4046]
_cell_length_c [11.5264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NiH8(ClO2)2]
_chemical_formula_sum '[Ni4 H32 Cl8 O16]'
_cell_volume [606.6601]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.2486 0.4218 0.2647 1
Ni Ni1 2 0.7494 0.0831 0.7327 1
H H2 2 0.0056 0.3132 0.8559 1
H H3 2 0.0323 0.4490 0.4280 1
H H4 2 0.1270 0.1740 0.9347 1
H H5 2 0.1734 0.0633 0.7061 1
H H6 2 0.2060 0.1806 0.3816 1
H H7 2 0.4624 0.2371 0.8104 1
H H8 2 0.4696 0.1775 0.3740 1
H H9 2 0.4899 0.4084 0.1136 1
H H10 2 0.5127 0.0971 0.8878 1
H H11 2 0.5311 0.2710 0.5530 1
H H12 2 0.5373 0.2641 0.1847 1
H H13 2 0.8059 0.3140 0.6170 1
H H14 2 0.8273 0.4399 0.2941 1
H H15 2 0.8732 0.3272 0.0650 1
H H16 2 0.9677 0.0508 0.5735 1
H H17 2 0.9922 0.1871 0.1432 1
Cl Cl18 2 0.1336 0.3895 0.6182 1
Cl Cl19 2 0.4759 0.0619 0.0682 1
Cl Cl20 2 0.5222 0.4358 0.9304 1
Cl Cl21 2 0.8507 0.1107 0.3792 1
O O22 2 0.0128 0.2897 0.1327 1
O O23 2 0.0138 0.0204 0.6618 1
O O24 2 0.3431 0.2397 0.3822 1
O O25 2 0.4730 0.1326 0.8014 1
O O26 2 0.5256 0.3677 0.1980 1
O O27 2 0.6692 0.2670 0.6313 1
O O28 2 0.9867 0.2106 0.8671 1
O O29 2 0.9898 0.4780 0.3394 1
] | 4.316 | 0.0 | 0.6365 | 0.0 |
MP | LiDySe2 | data_[Li4Dy4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.6938]
_cell_length_b [5.6938]
_cell_length_c [11.5758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiDySe2]
_chemical_formula_sum '[Li4 Dy4 Se8]'
_cell_volume [375.2743]
_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
Dy Dy1 4 0.0000 0.0000 0.5000 1
Se Se2 8 0.0000 0.0000 0.2531 1
] | 1.669 | 0.014 | 0.416 | 0.0199 |
MP | Cs3LaI6 | data_[Cs6La2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [10.8538]
_cell_length_b [10.8538]
_cell_length_c [9.0227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [Cs3LaI6]
_chemical_formula_sum '[Cs6 La2 I12]'
_cell_volume [1062.9225]
_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 0.2331 0.5881 0.5000 1
Cs Cs1 2 0.0000 0.0000 0.0000 1
La La2 2 0.0000 0.5000 0.0000 1
I I3 8 0.0615 0.3006 0.2492 1
I I4 4 0.2829 0.5710 0.0000 1
] | 3.056 | 0.0 | 0.5526 | 0.0 |
MP | NaSbPd2 | data_[Na2Sb2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.6395]
_cell_length_b [11.0815]
_cell_length_c [17.0635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NaSbPd2]
_chemical_formula_sum '[Na2 Sb2 Pd4]'
_cell_volume [2011.8128]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2289 0.5000 0.5000 1
] | 0.165 | 1.814 | 0.0939 | 0.6257 |
MP | BaSe3 | data_[Ba2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.4208]
_cell_length_b [7.4208]
_cell_length_c [4.2986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [BaSe3]
_chemical_formula_sum '[Ba2 Se6]'
_cell_volume [236.7139]
_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 0.0000 0.0000 1
Se Se1 4 0.1918 0.3082 0.4870 1
Se Se2 2 0.0000 0.5000 0.1787 1
] | 0.926 | 0.0 | 0.3011 | 0.0 |
MP | FeSbO4 | data_[Fe2Sb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.5302]
_cell_length_b [6.7839]
_cell_length_c [3.1228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [FeSbO4]
_chemical_formula_sum '[Fe2 Sb2 O8]'
_cell_volume [138.3418]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.5000 0.0000 1
Sb Sb1 2 0.0000 0.0000 0.5000 1
O O2 4 0.0000 0.1928 0.0000 1
O O3 4 0.1957 0.5000 0.5000 1
] | 1.004 | 0.0 | 0.3156 | 0.0 |
MP | K6U5V2O23 | data_[K12U10V4O46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0913]
_cell_length_b [25.0307]
_cell_length_c [7.2171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K6U5V2O23]
_chemical_formula_sum '[K12 U10 V4 O46]'
_cell_volume [1265.9923]
_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 0.0492 0.5393 0.2647 1
K K1 4 0.1305 0.6134 0.7717 1
K K2 4 0.2352 0.7073 0.2862 1
U U3 4 0.3475 0.1422 0.4722 1
U U4 4 0.4079 0.0813 0.9854 1
U U5 2 0.5000 0.0000 0.5000 1
V V6 4 0.2136 0.2032 0.9545 1
O O7 4 0.0279 0.7073 0.5757 1
O O8 4 0.0868 0.1275 0.4329 1
O O9 4 0.1517 0.0588 0.9413 1
O O10 4 0.2425 0.5213 0.9716 1
O O11 4 0.2934 0.1620 0.7826 1
O O12 4 0.3099 0.1633 0.1501 1
O O13 4 0.3109 0.2336 0.4651 1
O O14 4 0.3415 0.6076 0.4684 1
O O15 4 0.3966 0.6618 0.0002 1
O O16 4 0.4099 0.0681 0.3014 1
O O17 4 0.4363 0.0707 0.6732 1
O O18 2 0.5000 0.0000 0.0000 1
] | 1.796 | 0.0 | 0.4317 | 0.0 |
MP | Na2La2Ti3O10 | data_[Na4La4Ti6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [I4/mmm]
_cell_length_a [3.8714]
_cell_length_b [3.8714]
_cell_length_c [28.8784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Na2La2Ti3O10]
_chemical_formula_sum '[Na4 La4 Ti6 O20]'
_cell_volume [432.8138]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.2882 1
La La1 4 0.0000 0.0000 0.4247 1
Ti Ti2 4 0.0000 0.0000 0.1478 1
Ti Ti3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0000 0.5000 0.1333 1
O O5 4 0.0000 0.0000 0.0673 1
O O6 4 0.0000 0.0000 0.2086 1
O O7 4 0.0000 0.5000 0.0000 1
] | 1.767 | 0.013 | 0.4281 | 0.0188 |
MP | Be3Ag4P3BrO12 | data_[Be6Ag8P6Br2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.6303]
_cell_length_b [8.6303]
_cell_length_c [8.6303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Be3Ag4P3BrO12]
_chemical_formula_sum '[Be6 Ag8 P6 Br2 O24]'
_cell_volume [642.8071]
_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
[
Be Be0 6 0.0000 0.5000 0.2500 1
Ag Ag1 8 0.1720 0.1720 0.1720 1
P P2 6 0.0000 0.2500 0.5000 1
Br Br3 2 0.0000 0.0000 0.0000 1
O O4 24 0.0471 0.3502 0.6417 1
] | 2.455 | 0.0 | 0.5014 | 0.0 |
MP | PbCl4 | data_[Pb4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0314]
_cell_length_b [5.8398]
_cell_length_c [11.4725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PbCl4]
_chemical_formula_sum '[Pb4 Cl16]'
_cell_volume [782.2745]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0000 0.2612 0.7500 1
Cl Cl1 8 0.1219 0.0220 0.6918 1
Cl Cl2 8 0.1220 0.4950 0.9332 1
] | 2.099 | 0.091 | 0.4659 | 0.0864 |
MP | CaAl2O4 | data_[Ca12Al24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7828]
_cell_length_b [8.2167]
_cell_length_c [17.6533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaAl2O4]
_chemical_formula_sum '[Ca12 Al24 O48]'
_cell_volume [1107.7461]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1496 0.5348 0.4101 1
Ca Ca1 4 0.1975 0.5320 0.9297 1
Ca Ca2 4 0.4919 0.0455 0.2534 1
Al Al3 4 0.1535 0.1642 0.5924 1
Al Al4 4 0.1537 0.7267 0.0908 1
Al Al5 4 0.1845 0.2244 0.2673 1
Al Al6 4 0.1867 0.6704 0.7620 1
Al Al7 4 0.4675 0.2202 0.0794 1
Al Al8 4 0.4791 0.6687 0.5780 1
O O9 4 0.0464 0.7447 0.2970 1
O O10 4 0.0524 0.7399 0.4760 1
O O11 4 0.0930 0.6361 0.6486 1
O O12 4 0.0938 0.5320 0.1102 1
O O13 4 0.2441 0.0254 0.3120 1
O O14 4 0.2729 0.2435 0.1961 1
O O15 4 0.2901 0.1434 0.5456 1
O O16 4 0.2906 0.1453 0.8587 1
O O17 4 0.3751 0.0237 0.0530 1
O O18 4 0.3850 0.7270 0.1329 1
O O19 4 0.3900 0.7273 0.3057 1
O O20 4 0.4090 0.7401 0.9740 1
] | 4.589 | 0.001 | 0.6517 | 0.0024 |
MP | Ba3Zn2B3O9F | data_[Ba12Zn8B12O36F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5175]
_cell_length_b [17.6045]
_cell_length_c [7.1140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3Zn2B3O9F]
_chemical_formula_sum '[Ba12 Zn8 B12 O36 F4]'
_cell_volume [1066.7135]
_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 0.0510 0.6208 0.1539 1
Ba Ba1 4 0.2051 0.7500 0.6390 1
Zn Zn2 8 0.0719 0.0832 0.4063 1
B B3 8 0.2434 0.5401 0.5971 1
B B4 4 0.1861 0.2500 0.5708 1
O O5 8 0.1006 0.0536 0.1464 1
O O6 8 0.1524 0.5996 0.5291 1
O O7 8 0.1623 0.1830 0.4697 1
O O8 8 0.1843 0.0328 0.6155 1
O O9 4 0.2397 0.2500 0.7532 1
F F10 4 0.0071 0.7500 0.9343 1
] | 3.381 | 0.018 | 0.5768 | 0.0243 |
MP | Te7IrCl7 | data_[Te14Ir2Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Ir 2.2000 1.3500 0.7650
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4773]
_cell_length_b [10.3503]
_cell_length_c [11.6648]
_cell_angle_alpha [68.9560]
_cell_angle_beta [66.6682]
_cell_angle_gamma [66.8949]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te7IrCl7]
_chemical_formula_sum '[Te14 Ir2 Cl14]'
_cell_volume [937.8749]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.0447 0.6593 0.0161 1
Te Te1 2 0.0568 0.6582 0.3396 1
Te Te2 2 0.0686 0.1544 0.1956 1
Te Te3 2 0.1926 0.9465 0.0310 1
Te Te4 2 0.2065 0.9488 0.7016 1
Te Te5 2 0.3401 0.2362 0.7275 1
Te Te6 2 0.3466 0.7126 0.8801 1
Ir Ir7 2 0.0726 0.1490 0.8409 1
Cl Cl8 2 0.0191 0.1558 0.5298 1
Cl Cl9 2 0.1965 0.5053 0.6898 1
Cl Cl10 2 0.2093 0.4621 0.2080 1
Cl Cl11 2 0.3200 0.6761 0.2843 1
Cl Cl12 2 0.3257 0.2603 0.9617 1
Cl Cl13 2 0.3515 0.2575 0.5060 1
Cl Cl14 2 0.4686 0.0318 0.2682 1
] | 1.404 | 0.048 | 0.3801 | 0.0526 |
MP | H2O | data_[H24O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [3.9675]
_cell_length_b [8.1214]
_cell_length_c [8.3202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H2O]
_chemical_formula_sum '[H24 O12]'
_cell_volume [268.0897]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0139 0.9527 0.8436 1
H H1 4 0.0660 0.2195 0.4776 1
H H2 4 0.1141 0.3392 0.1631 1
H H3 4 0.1483 0.0761 0.5969 1
H H4 4 0.1624 0.7758 0.4657 1
H H5 4 0.2276 0.5884 0.2839 1
O O6 4 0.0182 0.2393 0.1107 1
O O7 4 0.1260 0.5021 0.7429 1
O O8 4 0.2448 0.1381 0.5047 1
] | 5.776 | 0.011 | 0.7094 | 0.0164 |
MP | LiCoSiO4 | data_[Li3Co3Si3O12]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [5.5130]
_cell_length_b [5.5130]
_cell_length_c [11.2449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [LiCoSiO4]
_chemical_formula_sum '[Li3 Co3 Si3 O12]'
_cell_volume [295.9815]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.0000 1
Co Co1 3 0.0000 0.5000 0.6667 1
Si Si2 3 0.0000 0.5000 0.1667 1
O O3 12 0.1711 0.3948 0.2523 1
] | 1.18 | 0.092 | 0.3458 | 0.0871 |
MP | V3(WO6)2 | data_[V12W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3293]
_cell_length_b [9.4173]
_cell_length_c [16.1505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V3(WO6)2]
_chemical_formula_sum '[V12 W8 O48]'
_cell_volume [1159.7069]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0286 0.1068 0.1433 1
V V1 4 0.2566 0.6107 0.1437 1
V V2 4 0.4673 0.2495 0.9961 1
W W3 4 0.1260 0.5327 0.8823 1
W W4 4 0.3630 0.5292 0.6164 1
O O5 4 0.0037 0.2041 0.6610 1
O O6 4 0.0644 0.5804 0.1461 1
O O7 4 0.0749 0.0016 0.2510 1
O O8 4 0.1722 0.5574 0.4751 1
O O9 4 0.1966 0.5562 0.0202 1
O O10 4 0.2126 0.0836 0.1320 1
O O11 4 0.2866 0.1369 0.4296 1
O O12 4 0.3096 0.6991 0.6565 1
O O13 4 0.3436 0.6505 0.9254 1
O O14 4 0.4392 0.1339 0.0704 1
O O15 4 0.4402 0.5114 0.2486 1
O O16 4 0.4863 0.1534 0.9110 1
] | 0.034 | 0.105 | 0.0279 | 0.0964 |
MP | Nd3Re2O9 | data_[Nd6Re4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6382]
_cell_length_b [6.8480]
_cell_length_c [11.1028]
_cell_angle_alpha [77.0121]
_cell_angle_beta [75.5550]
_cell_angle_gamma [69.1136]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nd3Re2O9]
_chemical_formula_sum '[Nd6 Re4 O18]'
_cell_volume [383.4598]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0026 0.2244 0.2705 1
Nd Nd1 2 0.2215 0.1634 0.8821 1
Nd Nd2 2 0.2842 0.5945 0.3795 1
Re Re3 2 0.3558 0.1229 0.5713 1
Re Re4 2 0.4899 0.6136 0.9079 1
O O5 2 0.0600 0.1143 0.7126 1
O O6 2 0.1079 0.2534 0.4607 1
O O7 2 0.1423 0.8135 0.9368 1
O O8 2 0.1738 0.5110 0.1911 1
O O9 2 0.3047 0.4188 0.5897 1
O O10 2 0.3585 0.4768 0.8150 1
O O11 2 0.3719 0.8177 0.5790 1
O O12 2 0.3824 0.1711 0.0710 1
O O13 2 0.4129 0.9426 0.3110 1
] | 0.163 | 0.0 | 0.093 | 0.0 |
MP | RbCu2H3(SeO5)2 | data_[Rb2Cu4H6Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3519]
_cell_length_b [6.6794]
_cell_length_c [8.1739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3255]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbCu2H3(SeO5)2]
_chemical_formula_sum '[Rb2 Cu4 H6 Se4 O20]'
_cell_volume [453.6131]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.2500 0.2500 0.5000 1
H H2 4 0.1944 0.0000 0.7015 1
H H3 2 0.0000 0.0000 0.5000 1
Se Se4 4 0.0710 0.5000 0.7758 1
O O5 8 0.0451 0.2902 0.2853 1
O O6 4 0.1491 0.0000 0.5663 1
O O7 4 0.1801 0.5000 0.0014 1
O O8 4 0.1873 0.5000 0.6694 1
] | 0.447 | 0.011 | 0.1904 | 0.0164 |
MP | MnZn3(CrSe2)8 | data_[Mn3Zn9Cr24Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.5173]
_cell_length_b [7.5173]
_cell_length_c [36.8045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MnZn3(CrSe2)8]
_chemical_formula_sum '[Mn3 Zn9 Cr24 Se48]'
_cell_volume [1801.1738]
_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
[
Mn Mn0 3 0.0000 0.0000 0.4375 1
Zn Zn1 3 0.0000 0.0000 0.0625 1
Zn Zn2 3 0.0000 0.0000 0.5625 1
Zn Zn3 3 0.0000 0.0000 0.9375 1
Cr Cr4 9 0.0001 0.5000 0.5001 1
Cr Cr5 9 0.1668 0.8332 0.3332 1
Cr Cr6 3 0.0000 0.0000 0.2500 1
Cr Cr7 3 0.0000 0.0000 0.7499 1
Se Se8 9 0.0270 0.5135 0.3733 1
Se Se9 9 0.0271 0.5136 0.8733 1
Se Se10 9 0.1801 0.3603 0.4600 1
Se Se11 9 0.1803 0.3606 0.9600 1
Se Se12 3 0.0000 0.0000 0.1301 1
Se Se13 3 0.0000 0.0000 0.3700 1
Se Se14 3 0.0000 0.0000 0.6301 1
Se Se15 3 0.0000 0.0000 0.8699 1
] | 0.141 | 0.0 | 0.0835 | 0.0 |
MP | Li2VCO5 | data_[Li8V4C4O20]
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 [2.9266]
_cell_length_b [9.3892]
_cell_length_c [12.0500]
_cell_angle_alpha [90.0102]
_cell_angle_beta [90.1535]
_cell_angle_gamma [91.0370]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VCO5]
_chemical_formula_sum '[Li8 V4 C4 O20]'
_cell_volume [331.0651]
_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 1 0.0000 0.5000 0.0000 1
Li Li1 1 0.4959 0.9952 0.2815 1
Li Li2 1 0.4983 0.5048 0.7814 1
Li Li3 1 0.4984 0.0048 0.7186 1
Li Li4 1 0.5005 0.0000 0.0001 1
Li Li5 1 0.5035 0.4952 0.2186 1
Li Li6 1 0.5056 0.5000 0.4999 1
Li Li7 1 0.9892 0.9998 0.5002 1
V V8 1 0.0022 0.2569 0.3870 1
V V9 1 0.0027 0.2431 0.8870 1
V V10 1 0.0033 0.7430 0.6130 1
V V11 1 0.9975 0.7569 0.1130 1
C C12 1 0.0007 0.7333 0.3612 1
C C13 1 0.0010 0.2666 0.6388 1
C C14 1 0.9986 0.7667 0.8613 1
C C15 1 0.9996 0.2334 0.1387 1
O O16 1 0.0010 0.3681 0.1380 1
O O17 1 0.0058 0.6320 0.8619 1
O O18 1 0.0069 0.1573 0.0470 1
O O19 1 0.0085 0.6573 0.4531 1
O O20 1 0.0092 0.6605 0.2682 1
O O21 1 0.0099 0.3426 0.5469 1
O O22 1 0.4652 0.1277 0.4209 1
O O23 1 0.4739 0.8728 0.5791 1
O O24 1 0.4754 0.3727 0.9209 1
O O25 1 0.4758 0.8829 0.1431 1
O O26 1 0.5239 0.1171 0.8570 1
O O27 1 0.5252 0.6273 0.0791 1
O O28 1 0.5252 0.6171 0.6430 1
O O29 1 0.5379 0.3828 0.3568 1
O O30 1 0.9880 0.8679 0.3619 1
O O31 1 0.9907 0.1605 0.2318 1
O O32 1 0.9933 0.8427 0.9531 1
O O33 1 0.9934 0.3395 0.7318 1
O O34 1 0.9944 0.8395 0.7682 1
O O35 1 0.9995 0.1319 0.6382 1
] | 1.676 | 0.052 | 0.4169 | 0.056 |
MP | MnH12C2(NCl2)2 | data_[Mn4H48C8N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [7.2723]
_cell_length_b [7.3186]
_cell_length_c [19.4532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [MnH12C2(NCl2)2]
_chemical_formula_sum '[Mn4 H48 C8 N8 Cl16]'
_cell_volume [1035.3549]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
H H1 8 0.0059 0.1781 0.6954 1
H H2 8 0.0103 0.1582 0.3909 1
H H3 8 0.0577 0.0467 0.2767 1
H H4 8 0.0674 0.0475 0.5815 1
H H5 8 0.1539 0.5187 0.8941 1
H H6 8 0.1742 0.5010 0.1977 1
C C7 8 0.0293 0.0317 0.6884 1
N N8 8 0.0186 0.0171 0.3835 1
Cl Cl9 8 0.0305 0.0305 0.8730 1
Cl Cl10 4 0.2500 0.2500 0.0187 1
Cl Cl11 4 0.2500 0.7500 0.4993 1
] | 1.493 | 0.039 | 0.3927 | 0.0447 |
MP | PmI3 | data_[Pm2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [11.4997]
_cell_length_b [11.4997]
_cell_length_c [4.1034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [PmI3]
_chemical_formula_sum '[Pm2 I6]'
_cell_volume [469.9394]
_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
[
Pm Pm0 2 0.3333 0.6667 0.7500 1
I I1 6 0.2144 0.4288 0.2500 1
] | 2.053 | 0.0 | 0.4609 | 0.0 |
MP | As2C4S2O | data_[As16C32S16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.7771]
_cell_length_b [5.5124]
_cell_length_c [14.0253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9307]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [As2C4S2O]
_chemical_formula_sum '[As16 C32 S16 O8]'
_cell_volume [1798.5819]
_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
[
As As0 8 0.0681 0.1302 0.5175 1
As As1 8 0.1877 0.1071 0.4284 1
C C2 8 0.0167 0.4842 0.1107 1
C C3 8 0.0596 0.4108 0.5917 1
C C4 8 0.1554 0.1165 0.8147 1
C C5 8 0.2371 0.1885 0.9604 1
S S6 8 0.0392 0.3393 0.3642 1
S S7 8 0.2155 0.2836 0.8366 1
O O8 8 0.1456 0.1172 0.5231 1
] | 1.295 | 0.988 | 0.364 | 0.451 |
MP | PH3W(CO)5 | data_[P4H12W4C20O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
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 [11.1884]
_cell_length_b [6.8427]
_cell_length_c [12.7818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH3W(CO)5]
_chemical_formula_sum '[P4 H12 W4 C20 O20]'
_cell_volume [970.9608]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2945 0.6068 0.8255 1
H H1 4 0.2030 0.5961 0.8926 1
H H2 4 0.3329 0.6987 0.3504 1
H H3 4 0.3873 0.5064 0.8897 1
W W4 4 0.2447 0.0066 0.1325 1
C C5 4 0.0863 0.1331 0.1697 1
C C6 4 0.1525 0.7467 0.0977 1
C C7 4 0.2062 0.1001 0.9812 1
C C8 4 0.3334 0.2320 0.6681 1
C C9 4 0.4024 0.6193 0.5958 1
O O10 4 0.0022 0.7041 0.3104 1
O O11 4 0.1010 0.6016 0.0774 1
O O12 4 0.1853 0.1544 0.8941 1
O O13 4 0.3821 0.0831 0.6860 1
O O14 4 0.4904 0.6897 0.5732 1
] | 2.902 | 0.6 | 0.5404 | 0.3328 |
MP | Cd3(SeO3)4 | data_[Cd6Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4872]
_cell_length_b [9.5357]
_cell_length_c [7.4267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0029]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cd3(SeO3)4]
_chemical_formula_sum '[Cd6 Se8 O24]'
_cell_volume [618.4465]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.3408 0.1294 0.3821 1
Cd Cd1 2 0.5000 0.0000 0.0000 1
Se Se2 4 0.1152 0.1155 0.8685 1
Se Se3 4 0.2941 0.6656 0.0420 1
O O4 4 0.0987 0.2339 0.2410 1
O O5 4 0.1297 0.5256 0.2436 1
O O6 4 0.2168 0.5859 0.8187 1
O O7 4 0.3019 0.1376 0.0472 1
O O8 4 0.4093 0.5203 0.1630 1
O O9 4 0.4445 0.7351 0.5267 1
] | 0.118 | 0.118 | 0.073 | 0.1053 |
MP | Er2WO6 | data_[Er8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2389]
_cell_length_b [9.1038]
_cell_length_c [9.9287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Er2WO6]
_chemical_formula_sum '[Er8 W4 O24]'
_cell_volume [473.5401]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0149 0.3962 0.0346 1
Er Er1 4 0.0414 0.2813 0.6287 1
W W2 4 0.0372 0.0044 0.1523 1
O O3 4 0.0929 0.6578 0.4682 1
O O4 4 0.1753 0.5464 0.1984 1
O O5 4 0.1780 0.8626 0.6812 1
O O6 4 0.1937 0.8576 0.2643 1
O O7 4 0.2351 0.3832 0.4312 1
O O8 4 0.2456 0.9115 0.0040 1
] | 3.791 | 0.022 | 0.6046 | 0.0285 |
MP | K2RuO5 | data_[K8Ru4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.7186]
_cell_length_b [8.0472]
_cell_length_c [10.6030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [K2RuO5]
_chemical_formula_sum '[K8 Ru4 O20]'
_cell_volume [573.2633]
_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 0.0253 0.7534 0.1943 1
K K1 4 0.1223 0.3907 0.9578 1
Ru Ru2 4 0.0847 0.9370 0.8813 1
O O3 4 0.0100 0.0312 0.0320 1
O O4 4 0.1350 0.7408 0.9503 1
O O5 4 0.1550 0.8670 0.7245 1
O O6 4 0.1612 0.4785 0.6783 1
O O7 4 0.2043 0.9217 0.3784 1
] | 0.952 | 0.007 | 0.306 | 0.0115 |
MP | Li2In2GeS6 | data_[Li8In8Ge4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.3882]
_cell_length_b [7.2226]
_cell_length_c [12.3361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2In2GeS6]
_chemical_formula_sum '[Li8 In8 Ge4 S24]'
_cell_volume [1036.3444]
_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 0.0003 0.3991 0.9962 1
Li Li1 4 0.2935 0.2976 0.8405 1
In In2 4 0.1568 0.0739 0.4933 1
In In3 4 0.4788 0.4065 0.1874 1
Ge Ge4 4 0.2263 0.2336 0.2483 1
S S5 4 0.0361 0.2450 0.1916 1
S S6 4 0.1048 0.2212 0.8783 1
S S7 4 0.2760 0.4848 0.1715 1
S S8 4 0.2966 0.0192 0.6957 1
S S9 4 0.3014 0.2607 0.4390 1
S S10 4 0.4857 0.2543 0.0077 1
] | 2.323 | 0.014 | 0.4887 | 0.0199 |
MP | Rb3P(W3O10)4 | data_[Rb6P2W24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [Pn-3m]
_cell_length_a [12.1013]
_cell_length_b [12.1013]
_cell_length_c [12.1013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [Rb3P(W3O10)4]
_chemical_formula_sum '[Rb6 P2 W24 O80]'
_cell_volume [1772.1299]
_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 6 0.0000 0.0000 0.5000 1
P P1 2 0.0000 0.0000 0.0000 1
W W2 24 0.0077 0.2122 0.2122 1
O O3 24 0.0155 0.3125 0.6875 1
O O4 24 0.0970 0.0970 0.7479 1
O O5 24 0.1228 0.1228 0.2812 1
O O6 8 0.0738 0.0738 0.0738 1
] | 3.253 | 0.014 | 0.5675 | 0.0199 |
MP | CsSO3 | data_[Cs3S3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.2954]
_cell_length_b [6.2954]
_cell_length_c [10.4671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CsSO3]
_chemical_formula_sum '[Cs3 S3 O9]'
_cell_volume [359.2601]
_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
[
Cs Cs0 3 0.0000 0.0000 0.9964 1
S S1 3 0.0000 0.0000 0.4423 1
O O2 9 0.0687 0.5344 0.0707 1
] | 0.431 | 0.187 | 0.1858 | 0.1485 |
MP | YH5(SeO4)2 | data_[Y4H20Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.6841]
_cell_length_b [7.0290]
_cell_length_c [16.3157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [YH5(SeO4)2]
_chemical_formula_sum '[Y4 H20 Se8 O32]'
_cell_volume [766.5514]
_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 0.1251 0.3915 0.7840 1
H H1 4 0.0272 0.0815 0.8961 1
H H2 4 0.0553 0.2294 0.1014 1
H H3 4 0.1114 0.2402 0.9593 1
H H4 4 0.1909 0.4043 0.0814 1
H H5 4 0.1999 0.3304 0.4536 1
Se Se6 4 0.1326 0.1884 0.5790 1
Se Se7 4 0.1550 0.1112 0.2718 1
O O8 4 0.0321 0.6095 0.3004 1
O O9 4 0.0704 0.2947 0.4822 1
O O10 4 0.1000 0.5974 0.9013 1
O O11 4 0.1041 0.3087 0.0558 1
O O12 4 0.1120 0.1967 0.9006 1
O O13 4 0.1383 0.3941 0.6375 1
O O14 4 0.1851 0.0691 0.7375 1
O O15 4 0.1882 0.7110 0.7362 1
] | 4.432 | 0.0 | 0.6431 | 0.0 |
MP | Mo2H26C8N2O5F6 | data_[Mo8H104C32N8O20F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.0059]
_cell_length_b [14.0921]
_cell_length_c [12.1403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Mo2H26C8N2O5F6]
_chemical_formula_sum '[Mo8 H104 C32 N8 O20 F24]'
_cell_volume [1882.9194]
_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
[
Mo Mo0 4 0.0460 0.2171 0.7538 1
Mo Mo1 4 0.0738 0.2818 0.2455 1
H H2 4 0.0885 0.5266 0.6170 1
H H3 4 0.0977 0.6446 0.4725 1
H H4 4 0.1018 0.5342 0.9146 1
H H5 4 0.1027 0.4384 0.5098 1
H H6 4 0.1044 0.8504 0.9757 1
H H7 4 0.1080 0.9739 0.1211 1
H H8 4 0.1082 0.9449 0.8755 1
H H9 4 0.1136 0.0637 0.0156 1
H H10 4 0.1142 0.9647 0.3826 1
H H11 4 0.1204 0.9308 0.6204 1
H H12 4 0.1229 0.8457 0.5103 1
H H13 4 0.1251 0.5559 0.3689 1
H H14 4 0.1261 0.2615 0.4854 1
H H15 4 0.1272 0.4393 0.0124 1
H H16 4 0.1279 0.0642 0.4763 1
H H17 4 0.1443 0.6599 0.0496 1
H H18 4 0.1483 0.5651 0.1485 1
H H19 4 0.2032 0.4364 0.6264 1
H H20 4 0.2146 0.4447 0.8883 1
H H21 4 0.2211 0.8533 0.8708 1
H H22 4 0.2265 0.6462 0.6398 1
H H23 4 0.2274 0.0613 0.1204 1
H H24 4 0.2309 0.6518 0.3860 1
H H25 4 0.2338 0.0495 0.3650 1
H H26 4 0.2377 0.8424 0.6156 1
H H27 4 0.2470 0.2455 0.9181 1
C C28 4 0.1511 0.4816 0.5704 1
C C29 4 0.1627 0.8957 0.9248 1
C C30 4 0.1675 0.6041 0.4283 1
C C31 4 0.1675 0.0175 0.0695 1
C C32 4 0.1691 0.4867 0.9519 1
C C33 4 0.1767 0.0128 0.4252 1
C C34 4 0.1787 0.8884 0.5663 1
C C35 4 0.2026 0.6093 0.0930 1
N N36 4 0.2372 0.5458 0.5103 1
N N37 4 0.2435 0.9536 0.9980 1
O O38 4 0.0289 0.2918 0.1095 1
O O39 4 0.0576 0.6929 0.8186 1
O O40 4 0.1025 0.2027 0.8876 1
O O41 4 0.1082 0.8025 0.2692 1
O O42 4 0.1700 0.2731 0.4147 1
F F43 4 0.0383 0.2376 0.5861 1
F F44 4 0.0429 0.3545 0.7557 1
F F45 4 0.0620 0.1444 0.2572 1
F F46 4 0.0899 0.0883 0.7079 1
F F47 4 0.1429 0.4097 0.2542 1
F F48 4 0.2422 0.2461 0.7084 1
] | 3.824 | 0.168 | 0.6067 | 0.1372 |
MP | NaSnPHO4F | data_[Na4Sn4P4H4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
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 [Pnma]
_cell_length_a [4.8698]
_cell_length_b [5.3249]
_cell_length_c [19.1387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaSnPHO4F]
_chemical_formula_sum '[Na4 Sn4 P4 H4 O16 F4]'
_cell_volume [496.2865]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2304 0.7500 0.0092 1
Sn Sn1 4 0.2272 0.2500 0.1382 1
P P2 4 0.2074 0.2500 0.8724 1
H H3 4 0.0775 0.7500 0.2214 1
O O4 8 0.0781 0.0126 0.9062 1
O O5 4 0.0177 0.2500 0.6254 1
O O6 4 0.1207 0.2500 0.7899 1
F F7 4 0.1505 0.7500 0.5350 1
] | 3.756 | 0.015 | 0.6023 | 0.021 |
MP | LiFeO2 | data_[Li8Fe8O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8904]
_cell_length_b [8.5131]
_cell_length_c [5.8951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiFeO2]
_chemical_formula_sum '[Li8 Fe8 O16]'
_cell_volume [295.6132]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Li Li1 4 0.2500 0.2500 0.7500 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
Fe Fe3 4 0.2500 0.2500 0.2500 1
O O4 8 0.2500 0.0088 0.2500 1
O O5 4 0.0000 0.2500 0.0016 1
O O6 4 0.0000 0.2500 0.4767 1
] | 0.306 | 0.078 | 0.1468 | 0.0768 |
MP | Ba2TaBiO6 | data_[Ba6Ta3Bi3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.1513]
_cell_length_b [6.1513]
_cell_length_c [14.8687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba2TaBiO6]
_chemical_formula_sum '[Ba6 Ta3 Bi3 O18]'
_cell_volume [487.2255]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2512 1
Ta Ta1 3 -0.0000 0.0000 0.5000 1
Bi Bi2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0300 0.5666 0.2445 1
] | 2.586 | 0.0 | 0.5134 | 0.0 |
MP | Li3Mn2(SeO3)4 | data_[Li6Mn4Se8O24]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6026]
_cell_length_b [8.3704]
_cell_length_c [10.5610]
_cell_angle_alpha [73.8723]
_cell_angle_beta [88.7450]
_cell_angle_gamma [65.2910]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Mn2(SeO3)4]
_chemical_formula_sum '[Li6 Mn4 Se8 O24]'
_cell_volume [583.0812]
_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 0.0556 0.6199 0.8298 1
Li Li1 2 0.2448 0.5461 0.5780 1
Li Li2 2 0.3491 0.5427 0.0821 1
Mn Mn3 2 0.0603 0.2882 0.7206 1
Mn Mn4 1 0.0000 0.0000 0.0000 1
Mn Mn5 1 0.0000 0.0000 0.5000 1
Se Se6 2 0.2643 0.2480 0.4306 1
Se Se7 2 0.2845 0.2090 0.0206 1
Se Se8 2 0.3123 0.8241 0.7674 1
Se Se9 2 0.3253 0.7449 0.2956 1
O O10 2 0.0381 0.4121 0.3530 1
O O11 2 0.0866 0.1512 0.0664 1
O O12 2 0.1228 0.8205 0.6765 1
O O13 2 0.1414 0.7527 0.4036 1
O O14 2 0.1907 0.9949 0.8464 1
O O15 2 0.1918 0.7466 0.1573 1
O O16 2 0.2152 0.3406 0.8582 1
O O17 2 0.2230 0.3702 0.1023 1
O O18 2 0.2337 0.0433 0.4766 1
O O19 2 0.2702 0.2900 0.5805 1
O O20 2 0.3600 0.6282 0.8912 1
O O21 2 0.4822 0.5206 0.3472 1
] | 0.703 | 0.0 | 0.255 | 0.0 |
MP | MoP2O7 | data_[Mo2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.6962]
_cell_length_b [8.0863]
_cell_length_c [4.6663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MoP2O7]
_chemical_formula_sum '[Mo2 P4 O14]'
_cell_volume [247.1715]
_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
[
Mo Mo0 2 0.0000 0.1157 0.0000 1
P P1 4 0.1992 0.4639 0.4150 1
O O2 4 0.1414 0.2959 0.2753 1
O O3 4 0.1422 0.9454 0.2980 1
O O4 4 0.2382 0.0885 0.7995 1
O O5 2 0.0000 0.5460 0.5000 1
] | 1.128 | 0.04 | 0.3372 | 0.0456 |
MP | CsGaS3 | data_[Cs4Ga4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7462]
_cell_length_b [12.7374]
_cell_length_c [6.5482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsGaS3]
_chemical_formula_sum '[Cs4 Ga4 S12]'
_cell_volume [615.8597]
_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 0.2528 0.0829 0.2809 1
Ga Ga1 4 0.1904 0.7292 0.1434 1
S S2 4 0.0202 0.6762 0.8120 1
S S3 4 0.3079 0.5856 0.3556 1
S S4 4 0.4400 0.6724 0.6307 1
] | 2.647 | 0.0 | 0.5188 | 0.0 |
MP | LiCo(CO3)2 | data_[Li4Co4C8O24]
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
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 [4.6733]
_cell_length_b [5.7677]
_cell_length_c [15.7789]
_cell_angle_alpha [82.8923]
_cell_angle_beta [81.5464]
_cell_angle_gamma [66.2284]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCo(CO3)2]
_chemical_formula_sum '[Li4 Co4 C8 O24]'
_cell_volume [384.0135]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0026 0.7507 0.7496 1
Li Li1 1 0.5000 0.0000 0.5000 1
Li Li2 1 0.5000 0.5000 0.0000 1
Co Co3 2 0.2518 0.1264 0.8750 1
Co Co4 2 0.2550 0.6238 0.3752 1
C C5 2 0.1318 0.6754 0.5606 1
C C6 2 0.1363 0.1676 0.0593 1
C C7 2 0.3701 0.0760 0.6898 1
C C8 2 0.3704 0.5759 0.1886 1
O O9 2 0.0031 0.2537 0.5095 1
O O10 2 0.0098 0.2363 0.9876 1
O O11 2 0.0110 0.3917 0.3708 1
O O12 2 0.0214 0.8916 0.8732 1
O O13 2 0.0847 0.0770 0.6877 1
O O14 2 0.0887 0.5851 0.1826 1
O O15 2 0.4072 0.1716 0.0639 1
O O16 2 0.4090 0.6716 0.5646 1
O O17 2 0.4847 0.8565 0.3785 1
O O18 2 0.4868 0.3521 0.8798 1
O O19 2 0.4963 0.5023 0.7415 1
O O20 2 0.4975 0.9945 0.2391 1
] | 0.038 | 0.04 | 0.0304 | 0.0456 |
MP | KSnAuSe3 | data_[K8Sn8Au8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4cc]
_cell_length_a [8.5575]
_cell_length_b [8.5575]
_cell_length_c [20.2968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [103]
_chemical_formula_structural [KSnAuSe3]
_chemical_formula_sum '[K8 Sn8 Au8 Se24]'
_cell_volume [1486.3556]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.1011 1
K K1 2 0.0000 0.0000 0.3994 1
K K2 2 0.5000 0.5000 0.2456 1
K K3 2 0.5000 0.5000 0.4492 1
Sn Sn4 4 0.0000 0.5000 0.0889 1
Sn Sn5 4 0.0000 0.5000 0.4119 1
Au Au6 8 0.0015 0.3170 0.2497 1
Se Se7 8 0.1529 0.3334 0.9999 1
Se Se8 8 0.1824 0.3223 0.6562 1
Se Se9 8 0.1836 0.3234 0.3442 1
] | 1.417 | 0.0 | 0.382 | 0.0 |
MP | Ca(BH4)2 | data_[Ca2B4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [6.9789]
_cell_length_b [6.9789]
_cell_length_c [4.3620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [Ca(BH4)2]
_chemical_formula_sum '[Ca2 B4 H16]'
_cell_volume [212.4473]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.5000 0.5000 1
B B1 4 0.2016 0.3164 0.0000 1
H H2 8 0.1336 0.2389 0.2269 1
H H3 4 0.1714 0.4901 0.0000 1
H H4 4 0.3049 0.6232 0.5000 1
] | 5.084 | 0.011 | 0.6773 | 0.0164 |
MP | La3Si6N11 | data_[La6Si12N22]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [10.2442]
_cell_length_b [10.2442]
_cell_length_c [4.8856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [La3Si6N11]
_chemical_formula_sum '[La6 Si12 N22]'
_cell_volume [512.7120]
_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
[
La La0 4 0.1812 0.6812 0.0088 1
La La1 2 0.0000 0.0000 0.9976 1
Si Si2 8 0.0787 0.2090 0.5342 1
Si Si3 4 0.1168 0.3832 0.0448 1
N N4 8 0.0748 0.2320 0.1812 1
N N5 8 0.0796 0.8216 0.6426 1
N N6 4 0.1542 0.3458 0.6988 1
N N7 2 0.0000 0.5000 0.0691 1
] | 2.966 | 0.0 | 0.5455 | 0.0 |
MP | LuCuS2 | data_[Lu4Cu4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.1518]
_cell_length_b [3.8939]
_cell_length_c [6.2027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LuCuS2]
_chemical_formula_sum '[Lu4 Cu4 S8]'
_cell_volume [317.6503]
_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
[
Lu Lu0 4 0.1336 0.2500 0.5029 1
Cu Cu1 4 0.0464 0.7500 0.8791 1
S S2 4 0.0407 0.7500 0.2591 1
S S3 4 0.2073 0.7500 0.7355 1
] | 1.694 | 0.002 | 0.4191 | 0.0042 |
MP | DyNbO4 | data_[Dy4Nb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.1526]
_cell_length_b [11.1281]
_cell_length_c [5.1468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.7468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [DyNbO4]
_chemical_formula_sum '[Dy4 Nb4 O16]'
_cell_volume [305.6392]
_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
[
Dy Dy0 4 0.0000 0.3717 0.2500 1
Nb Nb1 4 0.0000 0.1080 0.7500 1
O O2 8 0.1600 0.2101 0.6587 1
O O3 8 0.2498 0.4672 0.7963 1
] | 3.49 | 0.0 | 0.5845 | 0.0 |
MP | Bi3(B3O7)2 | data_[Bi3B6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6375]
_cell_length_b [6.6788]
_cell_length_c [6.7091]
_cell_angle_alpha [60.2263]
_cell_angle_beta [88.6697]
_cell_angle_gamma [89.3952]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi3(B3O7)2]
_chemical_formula_sum '[Bi3 B6 O14]'
_cell_volume [258.0844]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 1 0.1713 0.7058 0.0434 1
Bi Bi1 1 0.4387 0.2969 0.6324 1
Bi Bi2 1 0.7606 0.1188 0.1576 1
B B3 1 0.0153 0.3501 0.6521 1
B B4 1 0.1649 0.7369 0.5112 1
B B5 1 0.3046 0.1420 0.2113 1
B B6 1 0.4989 0.8526 0.5957 1
B B7 1 0.6315 0.7208 0.0166 1
B B8 1 0.8260 0.6365 0.7295 1
O O9 1 0.0285 0.7293 0.6898 1
O O10 1 0.1092 0.5435 0.4660 1
O O11 1 0.1234 0.1534 0.7410 1
O O12 1 0.1650 0.9422 0.2825 1
O O13 1 0.1745 0.3352 0.1542 1
O O14 1 0.3634 0.6761 0.6115 1
O O15 1 0.4443 0.0879 0.4107 1
O O16 1 0.4487 0.1723 0.0238 1
O O17 1 0.4876 0.5964 0.2066 1
O O18 1 0.4931 0.8730 0.8096 1
O O19 1 0.7009 0.7998 0.5470 1
O O20 1 0.7465 0.5662 0.9577 1
O O21 1 0.7783 0.8525 0.0606 1
O O22 1 0.8360 0.3899 0.7374 1
] | 0.018 | 0.069 | 0.0168 | 0.0698 |
MP | Mg30FeBiO32 | data_[Mg30Fe1Bi1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6119]
_cell_length_b [8.6119]
_cell_length_c [8.6277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30FeBiO32]
_chemical_formula_sum '[Mg30 Fe1 Bi1 O32]'
_cell_volume [639.8799]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2457 0.2484 1
Mg Mg1 8 0.2416 0.5000 0.2569 1
Mg Mg2 4 0.2409 0.2409 0.0000 1
Mg Mg3 4 0.2482 0.2482 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Fe Fe8 1 0.0000 0.0000 0.0000 1
Bi Bi9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2514 0.2514 0.2488 1
O O11 4 0.0000 0.2526 0.5000 1
O O12 4 0.0000 0.2608 0.0000 1
O O13 4 0.0000 0.5000 0.2537 1
O O14 4 0.2343 0.5000 0.0000 1
O O15 4 0.2490 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2669 1
O O17 2 0.5000 0.5000 0.2670 1
] | 0.609 | 0.084 | 0.233 | 0.0813 |
MP | Li2AsAu | data_[Li4As2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.9672]
_cell_length_b [10.4919]
_cell_length_c [14.8382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2AsAu]
_chemical_formula_sum '[Li4 As2 Au2]'
_cell_volume [1551.7043]
_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 0.2482 0.5000 0.5000 1
As As1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 1.397 | 1.109 | 0.3791 | 0.4818 |
MP | Cs3AuO | data_[Cs6Au2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.0982]
_cell_length_b [8.0982]
_cell_length_c [7.1879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs3AuO]
_chemical_formula_sum '[Cs6 Au2 O2]'
_cell_volume [408.2280]
_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 6 0.1580 0.3159 0.2500 1
Au Au1 2 0.3333 0.6667 0.7500 1
O O2 2 0.0000 0.0000 0.0000 1
] | 1.326 | 0.0 | 0.3686 | 0.0 |
MP | ErTaO4 | data_[Er2Ta2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.1229]
_cell_length_b [5.4902]
_cell_length_c [5.3098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [ErTaO4]
_chemical_formula_sum '[Er2 Ta2 O8]'
_cell_volume [148.4198]
_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
[
Er Er0 2 0.0000 0.2321 0.7500 1
Ta Ta1 2 0.5000 0.3051 0.2500 1
O O2 4 0.2482 0.0840 0.0977 1
O O3 4 0.2672 0.4347 0.4965 1
] | 4.051 | 0.0 | 0.6209 | 0.0 |
MP | Dy2Ti2O7 | data_[Dy32Ti32O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5692]
_cell_length_b [7.1993]
_cell_length_c [23.7753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Dy2Ti2O7]
_chemical_formula_sum '[Dy32 Ti32 O112]'
_cell_volume [2114.3651]
_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
[
Dy Dy0 8 0.1134 0.2472 0.1294 1
Dy Dy1 8 0.1252 0.2502 0.6243 1
Dy Dy2 4 0.1258 0.0000 0.3756 1
Dy Dy3 4 0.1405 0.0000 0.8869 1
Dy Dy4 4 0.2433 0.5000 0.7498 1
Dy Dy5 2 0.0000 0.0000 0.5000 1
Dy Dy6 2 0.0000 0.5000 0.0000 1
Ti Ti7 8 0.0067 0.2428 0.7515 1
Ti Ti8 4 0.1221 0.5000 0.3735 1
Ti Ti9 4 0.1280 0.5000 0.8689 1
Ti Ti10 4 0.2399 0.5000 0.2488 1
Ti Ti11 4 0.2500 0.2500 0.0000 1
Ti Ti12 4 0.2500 0.2500 0.5000 1
Ti Ti13 2 0.0000 0.0000 0.0000 1
Ti Ti14 2 0.0000 0.5000 0.5000 1
O O15 8 0.0384 0.2113 0.8320 1
O O16 8 0.0402 0.2990 0.3318 1
O O17 8 0.1029 0.2199 0.0157 1
O O18 8 0.1051 0.2942 0.5202 1
O O19 8 0.1457 0.2906 0.2324 1
O O20 8 0.1458 0.2028 0.7313 1
O O21 8 0.1930 0.3082 0.9173 1
O O22 8 0.2068 0.2939 0.4172 1
O O23 4 0.0020 0.5000 0.4176 1
O O24 4 0.0060 0.5000 0.0958 1
O O25 4 0.0154 0.0000 0.0818 1
O O26 4 0.0305 0.0000 0.5942 1
O O27 4 0.0543 0.0000 0.2701 1
O O28 4 0.0701 0.5000 0.7767 1
O O29 4 0.1899 0.0000 0.4800 1
O O30 4 0.2190 0.5000 0.6554 1
O O31 4 0.2226 0.0000 0.1581 1
O O32 4 0.2262 0.5000 0.1605 1
O O33 4 0.2407 0.5000 0.0260 1
O O34 4 0.2458 0.5000 0.3316 1
] | 2.587 | 0.045 | 0.5135 | 0.0501 |
MP | Cs2ScInCl6 | data_[Cs8Sc4In4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.1554]
_cell_length_b [11.1554]
_cell_length_c [11.1554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ScInCl6]
_chemical_formula_sum '[Cs8 Sc4 In4 Cl24]'
_cell_volume [1388.2183]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2249 1
] | 2.804 | 0.006 | 0.5323 | 0.0101 |
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