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 | Na2PbO3 | data_[Na16Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.8132]
_cell_length_b [10.0817]
_cell_length_c [11.3583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9749]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2PbO3]
_chemical_formula_sum '[Na16 Pb8 O24]'
_cell_volume [655.6125]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2396 0.4209 0.9995 1
Na Na1 4 0.0000 0.4158 0.2500 1
Na Na2 4 0.2500 0.2500 0.5000 1
Pb Pb3 4 0.0000 0.0825 0.2500 1
Pb Pb4 4 0.0000 0.2502 0.7500 1
O O5 8 0.1016 0.0837 0.6388 1
O O6 8 0.1415 0.5961 0.1378 1
O O7 8 0.1433 0.2351 0.1393 1
] | 1.25 | 0.0 | 0.357 | 0.0 |
MP | PrErS3 | data_[Pr8Er8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.0504]
_cell_length_b [3.9755]
_cell_length_c [21.5871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PrErS3]
_chemical_formula_sum '[Pr8 Er8 S24]'
_cell_volume [929.3184]
_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
[
Pr Pr0 2 0.0922 0.7500 0.8631 1
Pr Pr1 2 0.2009 0.7500 0.5352 1
Pr Pr2 2 0.3032 0.2500 0.2350 1
Pr Pr3 2 0.3076 0.7500 0.7311 1
Er Er4 2 0.0290 0.7500 0.3514 1
Er Er5 2 0.1789 0.7500 0.0469 1
Er Er6 2 0.4478 0.7500 0.4171 1
Er Er7 2 0.4767 0.2500 0.9112 1
S S8 2 0.0382 0.7500 0.7285 1
S S9 2 0.0576 0.2500 0.4445 1
S S10 2 0.0851 0.2500 0.9629 1
S S11 2 0.1240 0.7500 0.1642 1
S S12 2 0.2047 0.2500 0.6328 1
S S13 2 0.2523 0.2500 0.8249 1
S S14 2 0.2542 0.7500 0.3242 1
S S15 2 0.3414 0.2500 0.1000 1
S S16 2 0.3557 0.2500 0.4850 1
S S17 2 0.3637 0.7500 0.9637 1
S S18 2 0.4524 0.7500 0.6333 1
S S19 2 0.4950 0.7500 0.2216 1
] | 0.639 | 0.0 | 0.2402 | 0.0 |
MP | HW2C9NO10 | data_[H4W8C36N4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.9927]
_cell_length_b [6.9679]
_cell_length_c [16.1783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [HW2C9NO10]
_chemical_formula_sum '[H4 W8 C36 N4 O40]'
_cell_volume [1653.1122]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0000 0.3349 0.5000 1
H H1 2 0.0000 0.6698 0.0000 1
W W2 4 0.0595 0.2121 0.6030 1
W W3 4 0.0618 0.7900 0.1056 1
C C4 4 0.0030 0.9459 0.4042 1
C C5 4 0.0032 0.0562 0.9032 1
C C6 4 0.0464 0.3239 0.3482 1
C C7 4 0.0472 0.6754 0.8465 1
C C8 4 0.1238 0.4793 0.6115 1
C C9 4 0.1254 0.5190 0.1129 1
C C10 4 0.1294 0.1485 0.7190 1
C C11 4 0.1650 0.0994 0.5514 1
C C12 4 0.1662 0.9014 0.0519 1
N N13 4 0.1278 0.8500 0.2162 1
O O14 4 0.0376 0.7957 0.4049 1
O O15 4 0.0378 0.2051 0.9059 1
O O16 4 0.1051 0.3845 0.3180 1
O O17 4 0.1062 0.6150 0.8189 1
O O18 4 0.1607 0.3715 0.1178 1
O O19 4 0.1610 0.6267 0.6185 1
O O20 4 0.1692 0.8839 0.2842 1
O O21 4 0.1712 0.1139 0.7878 1
O O22 4 0.2250 0.0367 0.5247 1
O O23 4 0.2252 0.9634 0.0243 1
] | 0.164 | 0.606 | 0.0935 | 0.335 |
MP | Nd2Te4O11 | data_[Nd8Te16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7703]
_cell_length_b [5.3034]
_cell_length_c [16.6626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6025]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd2Te4O11]
_chemical_formula_sum '[Nd8 Te16 O44]'
_cell_volume [1092.0466]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1181 0.7486 0.0379 1
Te Te1 8 0.1183 0.2779 0.1989 1
Te Te2 8 0.1329 0.2813 0.8748 1
O O3 8 0.0241 0.4138 0.0998 1
O O4 8 0.0717 0.1165 0.9534 1
O O5 8 0.1472 0.0489 0.6695 1
O O6 8 0.2082 0.4605 0.4455 1
O O7 8 0.2465 0.4334 0.1268 1
O O8 4 0.0000 0.1500 0.2500 1
] | 3.292 | 0.0 | 0.5704 | 0.0 |
MP | Li4VP2O9 | data_[Li16V4P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8549]
_cell_length_b [13.7704]
_cell_length_c [10.2411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li4VP2O9]
_chemical_formula_sum '[Li16 V4 P8 O36]'
_cell_volume [966.7113]
_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 0.0952 0.0380 0.8063 1
Li Li1 8 0.1626 0.0876 0.3960 1
V V2 4 0.0638 0.7500 0.7660 1
P P3 8 0.2007 0.0834 0.1020 1
O O4 8 0.0169 0.1508 0.1032 1
O O5 8 0.1106 0.6448 0.6271 1
O O6 8 0.1759 0.0094 0.2164 1
O O7 8 0.2222 0.0318 0.9706 1
O O8 4 0.1899 0.2500 0.3161 1
] | 1.399 | 0.084 | 0.3794 | 0.0813 |
MP | Li2InFe(P2O7)2 | data_[Li2In1Fe1P4O14]
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
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9404]
_cell_length_b [7.0792]
_cell_length_c [8.4221]
_cell_angle_alpha [90.2560]
_cell_angle_beta [90.1637]
_cell_angle_gamma [109.1687]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2InFe(P2O7)2]
_chemical_formula_sum '[Li2 In1 Fe1 P4 O14]'
_cell_volume [278.2178]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3075 0.8229 0.3420 1
Li Li1 1 0.6835 0.1658 0.8495 1
In In2 1 0.7205 0.2377 0.4851 1
Fe Fe3 1 0.2850 0.7704 0.9847 1
P P4 1 0.1006 0.9708 0.6692 1
P P5 1 0.2906 0.4218 0.2620 1
P P6 1 0.7105 0.5854 0.7786 1
P P7 1 0.8967 0.0211 0.1649 1
O O8 1 0.0830 0.2552 0.1432 1
O O9 1 0.1042 0.9012 0.1604 1
O O10 1 0.1289 0.4359 0.4149 1
O O11 1 0.2635 0.9846 0.8268 1
O O12 1 0.2974 0.0051 0.5238 1
O O13 1 0.3572 0.6184 0.1707 1
O O14 1 0.4450 0.6393 0.8181 1
O O15 1 0.5580 0.3664 0.2941 1
O O16 1 0.6335 0.3805 0.6962 1
O O17 1 0.6880 0.9820 0.0238 1
O O18 1 0.7404 0.9976 0.3250 1
O O19 1 0.8935 0.7416 0.6460 1
O O20 1 0.9014 0.5922 0.9234 1
O O21 1 0.9109 0.1039 0.6731 1
] | 2.743 | 0.0 | 0.5271 | 0.0 |
MP | Li4Mn5O10 | data_[Li4Mn5O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1938]
_cell_length_b [5.2362]
_cell_length_c [7.9875]
_cell_angle_alpha [71.8601]
_cell_angle_beta [89.2921]
_cell_angle_gamma [86.5302]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn5O10]
_chemical_formula_sum '[Li4 Mn5 O10]'
_cell_volume [206.0470]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.4350 0.8742 0.7970 1
Li Li1 1 0.5732 0.3097 0.7915 1
Li Li2 1 0.5748 0.0767 0.1994 1
Li Li3 1 0.5822 0.4747 0.4108 1
Mn Mn4 1 0.0003 0.0053 0.9947 1
Mn Mn5 1 0.0159 0.1996 0.6014 1
Mn Mn6 1 0.0195 0.4089 0.1989 1
Mn Mn7 1 0.0261 0.8019 0.4049 1
Mn Mn8 1 0.9901 0.5915 0.8011 1
O O9 1 0.1818 0.6641 0.9897 1
O O10 1 0.1931 0.8541 0.6098 1
O O11 1 0.2072 0.0838 0.1811 1
O O12 1 0.2171 0.4525 0.4249 1
O O13 1 0.2300 0.2282 0.7827 1
O O14 1 0.7893 0.3299 0.9849 1
O O15 1 0.7917 0.9782 0.7896 1
O O16 1 0.8021 0.5115 0.6134 1
O O17 1 0.8090 0.7289 0.2306 1
O O18 1 0.8210 0.1596 0.3935 1
] | 0.72 | 0.07 | 0.2588 | 0.0706 |
MP | Na4Sn(GeS3)2 | data_[Na8Sn2Ge4S12]
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
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.9522]
_cell_length_b [11.9370]
_cell_length_c [7.7671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na4Sn(GeS3)2]
_chemical_formula_sum '[Na8 Sn2 Ge4 S12]'
_cell_volume [616.6059]
_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 0.1744 0.0000 1
Na Na1 2 0.0000 0.3316 0.5000 1
Na Na2 2 0.0000 0.5022 0.0000 1
Na Na3 2 0.0000 0.6678 0.5000 1
Sn Sn4 2 0.0000 0.8297 0.0000 1
Ge Ge5 4 0.0595 0.0012 0.6636 1
S S6 4 0.2146 0.9942 0.2352 1
S S7 4 0.2407 0.1566 0.7504 1
S S8 4 0.2425 0.8452 0.7541 1
] | 1.867 | 0.0 | 0.4401 | 0.0 |
MP | GaSiC4N | data_[Ga16Si16C64N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.7113]
_cell_length_b [10.5225]
_cell_length_c [13.7516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [GaSiC4N]
_chemical_formula_sum '[Ga16 Si16 C64 N16]'
_cell_volume [2324.6496]
_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
[
Ga Ga0 8 0.0113 0.4645 0.3611 1
Ga Ga1 8 0.1020 0.3563 0.7893 1
Si Si2 8 0.0210 0.2358 0.5897 1
Si Si3 8 0.1320 0.3300 0.3146 1
C C4 8 0.0127 0.0663 0.9482 1
C C5 8 0.0207 0.0799 0.4702 1
C C6 8 0.0402 0.2116 0.4587 1
C C7 8 0.0650 0.2931 0.3957 1
C C8 8 0.1215 0.2453 0.6889 1
C C9 8 0.2001 0.2240 0.6837 1
C C10 8 0.2139 0.2555 0.2710 1
C C11 8 0.2452 0.3318 0.3660 1
N N12 8 0.0405 0.3567 0.8853 1
N N13 8 0.0888 0.4646 0.2530 1
] | 0.685 | 1.041 | 0.2509 | 0.4648 |
MP | LiLa7(CuO7)2 | data_[Li8La56Cu16O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.1564]
_cell_length_b [13.1424]
_cell_length_c [11.8767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiLa7(CuO7)2]
_chemical_formula_sum '[Li8 La56 Cu16 O112]'
_cell_volume [2595.0283]
_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 0.0714 0.5000 0.3575 1
Li Li1 4 0.2143 0.5000 0.0708 1
La La2 8 0.0716 0.3620 0.8575 1
La La3 8 0.0743 0.1404 0.3517 1
La La4 8 0.1424 0.3617 0.2140 1
La La5 8 0.1453 0.1402 0.7180 1
La La6 8 0.2127 0.1374 0.0742 1
La La7 8 0.2166 0.3641 0.5752 1
La La8 4 0.0000 0.1340 0.0000 1
La La9 4 0.0000 0.3603 0.5000 1
Cu Cu10 4 0.0717 0.0000 0.8568 1
Cu Cu11 4 0.1425 0.5000 0.7143 1
Cu Cu12 4 0.2145 0.0000 0.5720 1
Cu Cu13 2 0.0000 0.0000 0.5000 1
Cu Cu14 2 0.0000 0.5000 0.0000 1
O O15 8 0.0708 0.3204 0.3563 1
O O16 8 0.0714 0.1841 0.8559 1
O O17 8 0.1428 0.3149 0.7143 1
O O18 8 0.1433 0.1854 0.2162 1
O O19 8 0.2134 0.1844 0.5707 1
O O20 8 0.2144 0.3199 0.0725 1
O O21 4 0.0000 0.1791 0.5000 1
O O22 4 0.0000 0.3140 0.0000 1
O O23 4 0.0325 0.0000 0.1776 1
O O24 4 0.0348 0.5000 0.1744 1
O O25 4 0.0354 0.0000 0.6790 1
O O26 4 0.0373 0.5000 0.6784 1
O O27 4 0.1045 0.5000 0.0343 1
O O28 4 0.1064 0.0000 0.0316 1
O O29 4 0.1079 0.5000 0.5399 1
O O30 4 0.1080 0.0000 0.5353 1
O O31 4 0.1768 0.0000 0.8928 1
O O32 4 0.1780 0.5000 0.8890 1
O O33 4 0.1794 0.0000 0.3978 1
O O34 4 0.1803 0.5000 0.3942 1
O O35 4 0.2469 0.5000 0.7496 1
O O36 4 0.2493 0.0000 0.7472 1
] | 0.029 | 0.04 | 0.0246 | 0.0456 |
MP | LiMg14BO15 | data_[Li1Mg14B1O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.2861]
_cell_length_b [8.4007]
_cell_length_c [8.5811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [LiMg14BO15]
_chemical_formula_sum '[Li1 Mg14 B1 O15]'
_cell_volume [308.9708]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0085 1
Mg Mg1 2 0.0000 0.2425 0.2424 1
Mg Mg2 2 0.0000 0.2648 0.7569 1
Mg Mg3 2 0.5000 0.2439 0.9999 1
Mg Mg4 2 0.5000 0.2649 0.4992 1
Mg Mg5 1 0.0000 0.0000 0.5087 1
Mg Mg6 1 0.0000 0.5000 0.0015 1
Mg Mg7 1 0.5000 0.0000 0.2473 1
Mg Mg8 1 0.5000 0.0000 0.7531 1
Mg Mg9 1 0.5000 0.5000 0.2492 1
Mg Mg10 1 0.5000 0.5000 0.7451 1
B B11 1 0.0000 0.5000 0.4407 1
O O12 2 0.0000 0.2535 0.0050 1
O O13 2 0.0000 0.3292 0.4914 1
O O14 2 0.5000 0.2488 0.2527 1
O O15 2 0.5000 0.2516 0.7458 1
O O16 1 0.0000 0.0000 0.2731 1
O O17 1 0.0000 0.5000 0.2676 1
O O18 1 0.0000 0.5000 0.7723 1
O O19 1 0.5000 0.0000 0.4998 1
O O20 1 0.5000 0.0000 0.9979 1
O O21 1 0.5000 0.5000 0.0108 1
O O22 1 0.5000 0.5000 0.4876 1
] | 2.162 | 0.199 | 0.4725 | 0.1555 |
MP | ZrH36C16(NO4)4 | data_[Zr2H72C32N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [12.0069]
_cell_length_b [10.1799]
_cell_length_c [12.4931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [ZrH36C16(NO4)4]
_chemical_formula_sum '[Zr2 H72 C32 N8 O32]'
_cell_volume [1424.4541]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0593 0.7000 0.2669 1
H H1 2 0.0052 0.0529 0.2401 1
H H2 2 0.0194 0.9303 0.0164 1
H H3 2 0.0225 0.3367 0.2631 1
H H4 2 0.0262 0.4604 0.5030 1
H H5 2 0.0373 0.0867 0.3873 1
H H6 2 0.0629 0.3122 0.1413 1
H H7 2 0.1018 0.0761 0.0204 1
H H8 2 0.1081 0.3140 0.5544 1
H H9 2 0.1646 0.8665 0.8532 1
H H10 2 0.1857 0.5127 0.7637 1
H H11 2 0.2113 0.0106 0.9359 1
H H12 2 0.2178 0.3587 0.7161 1
H H13 2 0.2725 0.6511 0.0035 1
H H14 2 0.2761 0.1584 0.5177 1
H H15 2 0.2804 0.6784 0.5153 1
H H16 2 0.2823 0.2345 0.1924 1
H H17 2 0.2851 0.1402 0.6468 1
H H18 2 0.2886 0.2411 0.0686 1
H H19 2 0.3416 0.7993 0.6854 1
H H20 2 0.3439 0.0146 0.1369 1
H H21 2 0.3567 0.7752 0.0798 1
H H22 2 0.3649 0.5783 0.1944 1
H H23 2 0.3751 0.7577 0.8940 1
H H24 2 0.3777 0.3358 0.6266 1
H H25 2 0.3872 0.5888 0.6102 1
H H26 2 0.3882 0.8814 0.5835 1
H H27 2 0.4166 0.7480 0.4249 1
H H28 2 0.4187 0.5744 0.4370 1
H H29 2 0.4308 0.4931 0.1070 1
H H30 2 0.4362 0.5959 0.9319 1
H H31 2 0.4527 0.9258 0.2084 1
H H32 2 0.4623 0.1690 0.4630 1
H H33 2 0.4858 0.2362 0.9907 1
H H34 2 0.4878 0.4051 0.6104 1
H H35 2 0.4914 0.1270 0.8053 1
H H36 2 0.4955 0.7893 0.6963 1
C C37 2 0.0207 0.0215 0.9697 1
C C38 2 0.0278 0.3688 0.5505 1
C C39 2 0.0416 0.0102 0.3269 1
C C40 2 0.0584 0.3859 0.2039 1
C C41 2 0.0777 0.7830 0.5184 1
C C42 2 0.0841 0.6084 0.0355 1
C C43 2 0.1461 0.9719 0.8559 1
C C44 2 0.1577 0.4092 0.7511 1
C C45 2 0.1694 0.0403 0.7574 1
C C46 2 0.1707 0.9724 0.3469 1
C C47 2 0.1776 0.3453 0.8673 1
C C48 2 0.1838 0.4309 0.2786 1
C C49 2 0.4024 0.7940 0.6380 1
C C50 2 0.4207 0.5887 0.1423 1
C C51 2 0.4259 0.6931 0.9648 1
C C52 2 0.4422 0.6661 0.4857 1
N N53 2 0.0233 0.9956 0.8537 1
N N54 2 0.0331 0.3947 0.6693 1
N N55 2 0.3617 0.6809 0.0462 1
N N56 2 0.3728 0.6757 0.5628 1
O O57 2 0.0824 0.1118 0.6895 1
O O58 2 0.0872 0.2798 0.8750 1
O O59 2 0.1077 0.7738 0.6240 1
O O60 2 0.1201 0.6095 0.9526 1
O O61 2 0.1290 0.7179 0.4578 1
O O62 2 0.1296 0.6808 0.1261 1
O O63 2 0.1818 0.8631 0.2975 1
O O64 2 0.1872 0.5427 0.3307 1
O O65 2 0.2562 0.0441 0.4020 1
O O66 2 0.2686 0.0299 0.7478 1
O O67 2 0.2729 0.3613 0.2922 1
O O68 2 0.2767 0.3525 0.9460 1
O O69 2 0.2946 0.2061 0.5913 1
O O70 2 0.2947 0.1798 0.1321 1
O O71 2 0.3837 0.9294 0.1356 1
O O72 2 0.4314 0.4162 0.6496 1
] | 3.783 | 0.154 | 0.6041 | 0.1286 |
MP | Mg(FeO2)2 | data_[Mg4Fe8O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [5.9122]
_cell_length_b [5.9122]
_cell_length_c [8.3662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [Mg(FeO2)2]
_chemical_formula_sum '[Mg4 Fe8 O16]'
_cell_volume [292.4326]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2476 0.5000 0.7500 1
Fe Fe1 4 0.0000 0.2477 0.0000 1
Fe Fe2 4 0.2485 0.2485 0.3750 1
O O3 8 0.0136 0.2384 0.7633 1
O O4 8 0.2384 0.4809 0.9996 1
] | 1.628 | 0.142 | 0.4107 | 0.1211 |
MP | ZnTeH12Se3N4 | data_[Zn4Te4H48Se12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.6181]
_cell_length_b [6.7983]
_cell_length_c [13.3813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [ZnTeH12Se3N4]
_chemical_formula_sum '[Zn4 Te4 H48 Se12 N16]'
_cell_volume [1238.8482]
_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
[
Zn Zn0 4 0.2251 0.0273 0.9365 1
Te Te1 4 0.0542 0.6111 0.2353 1
H H2 4 0.0798 0.2564 0.9828 1
H H3 4 0.0971 0.1316 0.4707 1
H H4 4 0.0988 0.7296 0.9159 1
H H5 4 0.1026 0.8864 0.4627 1
H H6 4 0.1026 0.1075 0.0784 1
H H7 4 0.1274 0.9983 0.5690 1
H H8 4 0.1720 0.3033 0.0595 1
H H9 4 0.1876 0.0900 0.7530 1
H H10 4 0.1902 0.0792 0.2673 1
H H11 4 0.1998 0.6912 0.8505 1
H H12 4 0.2000 0.6626 0.9745 1
H H13 4 0.2499 0.2862 0.2875 1
Se Se14 4 0.0094 0.9719 0.2300 1
Se Se15 4 0.0641 0.5329 0.4200 1
Se Se16 4 0.2302 0.5992 0.1742 1
N N17 4 0.1359 0.1907 0.0231 1
N N18 4 0.1359 0.0101 0.4931 1
N N19 4 0.1736 0.7481 0.9170 1
N N20 4 0.2454 0.1359 0.7965 1
] | 1.676 | 0.0 | 0.4169 | 0.0 |
MP | Cs4HfO4 | data_[Cs16Hf4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.9760]
_cell_length_b [7.4652]
_cell_length_c [11.8994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs4HfO4]
_chemical_formula_sum '[Cs16 Hf4 O16]'
_cell_volume [987.6907]
_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 0.0625 0.5886 0.7014 1
Cs Cs1 4 0.1552 0.1157 0.5841 1
Cs Cs2 4 0.3691 0.1602 0.3922 1
Cs Cs3 4 0.4260 0.6727 0.2922 1
Hf Hf4 4 0.2427 0.6251 0.4914 1
O O5 4 0.0873 0.7319 0.4773 1
O O6 4 0.2178 0.0111 0.8415 1
O O7 4 0.3041 0.0288 0.1374 1
O O8 4 0.3603 0.6814 0.0099 1
] | 2.74 | 0.0 | 0.5269 | 0.0 |
MP | Ni3(PO4)2 | data_[Ni12P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7009]
_cell_length_b [11.1156]
_cell_length_c [6.1064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ni3(PO4)2]
_chemical_formula_sum '[Ni12 P8 O32]'
_cell_volume [581.6629]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0758 0.1136 0.1224 1
Ni Ni1 4 0.2746 0.0825 0.6657 1
Ni Ni2 4 0.3637 0.6943 0.6169 1
P P3 4 0.0926 0.6353 0.8892 1
P P4 4 0.3961 0.0863 0.1939 1
O O5 4 0.0605 0.2060 0.6035 1
O O6 4 0.0730 0.5649 0.6648 1
O O7 4 0.1339 0.5594 0.1000 1
O O8 4 0.2304 0.7218 0.8706 1
O O9 4 0.2701 0.0838 0.9801 1
O O10 4 0.2950 0.1255 0.3664 1
O O11 4 0.4755 0.5386 0.7436 1
O O12 4 0.4811 0.6830 0.3308 1
] | 3.391 | 0.038 | 0.5775 | 0.0438 |
MP | Pr3Si2BO10 | data_[Pr24Si16B8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.2221]
_cell_length_b [23.3636]
_cell_length_c [9.9407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Pr3Si2BO10]
_chemical_formula_sum '[Pr24 Si16 B8 O80]'
_cell_volume [1677.3425]
_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
[
Pr Pr0 8 0.0950 0.1821 0.2677 1
Pr Pr1 8 0.1399 0.5715 0.9918 1
Pr Pr2 8 0.1745 0.6630 0.6344 1
Si Si3 8 0.1421 0.5786 0.3771 1
Si Si4 8 0.1826 0.7207 0.9379 1
B B5 8 0.1493 0.0278 0.7466 1
O O6 8 0.0340 0.6716 0.8918 1
O O7 8 0.0359 0.1019 0.0376 1
O O8 8 0.0722 0.0085 0.6312 1
O O9 8 0.1294 0.7121 0.4014 1
O O10 8 0.1310 0.2109 0.8449 1
O O11 8 0.1473 0.6090 0.2267 1
O O12 8 0.1533 0.5077 0.3645 1
O O13 8 0.1745 0.1053 0.4520 1
O O14 8 0.2011 0.7211 0.1033 1
O O15 8 0.2298 0.0806 0.7631 1
] | 4.712 | 0.0 | 0.6583 | 0.0 |
MP | Li3MnSi2O7 | data_[Li18Mn6Si12O42]
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
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 [8.5374]
_cell_length_b [13.0468]
_cell_length_c [8.5922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3MnSi2O7]
_chemical_formula_sum '[Li18 Mn6 Si12 O42]'
_cell_volume [840.8936]
_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 2 0.0011 0.0361 0.0016 1
Li Li1 2 0.0274 0.1006 0.3386 1
Li Li2 2 0.0277 0.4357 0.3350 1
Li Li3 2 0.3115 0.1052 0.9810 1
Li Li4 2 0.3137 0.4324 0.9831 1
Li Li5 2 0.3299 0.9352 0.3036 1
Li Li6 2 0.3312 0.6001 0.3037 1
Li Li7 2 0.3312 0.7821 0.6564 1
Li Li8 2 0.3391 0.2665 0.6808 1
Mn Mn9 2 0.0175 0.7688 0.0261 1
Mn Mn10 2 0.3350 0.4913 0.6681 1
Mn Mn11 2 0.3360 0.0436 0.6681 1
Si Si12 2 0.0208 0.8793 0.3477 1
Si Si13 2 0.0223 0.6538 0.3475 1
Si Si14 2 0.3246 0.6566 0.9656 1
Si Si15 2 0.3260 0.8789 0.9676 1
Si Si16 2 0.3466 0.3812 0.3287 1
Si Si17 2 0.3513 0.1536 0.3290 1
O O18 2 0.0731 0.1611 0.8698 1
O O19 2 0.0796 0.3710 0.8714 1
O O20 2 0.1216 0.7669 0.4305 1
O O21 2 0.1265 0.1407 0.5858 1
O O22 2 0.1277 0.3966 0.5856 1
O O23 2 0.1377 0.1511 0.2077 1
O O24 2 0.1379 0.3791 0.2101 1
O O25 2 0.1805 0.5706 0.4171 1
O O26 2 0.1823 0.9626 0.4216 1
O O27 2 0.1997 0.6579 0.0643 1
O O28 2 0.2041 0.8754 0.0683 1
O O29 2 0.2431 0.5677 0.8101 1
O O30 2 0.2456 0.9663 0.8088 1
O O31 2 0.2936 0.7681 0.8570 1
O O32 2 0.4213 0.1358 0.5433 1
O O33 2 0.4226 0.3982 0.5445 1
O O34 2 0.4341 0.4636 0.2462 1
O O35 2 0.4357 0.2673 0.3170 1
O O36 2 0.4390 0.0698 0.2461 1
O O37 2 0.4663 0.3882 0.8935 1
O O38 2 0.4682 0.1445 0.8931 1
] | 0.921 | 0.058 | 0.3001 | 0.061 |
MP | SiO2 | data_[Si3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [5.1062]
_cell_length_b [5.1062]
_cell_length_c [5.5905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si3 O6]'
_cell_volume [126.2340]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 3 0.0000 0.5000 0.6667 1
O O1 6 0.2083 0.7917 0.8333 1
] | 5.531 | 0.009 | 0.6985 | 0.014 |
MP | Te3WO12 | data_[Te3W1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.9863]
_cell_length_b [8.5399]
_cell_length_c [5.2389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Te3WO12]
_chemical_formula_sum '[Te3 W1 O12]'
_cell_volume [223.0265]
_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
[
Te Te0 1 0.0000 0.0877 0.5000 1
Te Te1 1 0.5000 0.3978 0.5000 1
Te Te2 1 0.5000 0.5796 0.0000 1
W W3 1 0.0000 0.8986 0.0000 1
O O4 2 0.2036 0.0632 0.1906 1
O O5 2 0.2091 0.9273 0.6905 1
O O6 2 0.2507 0.2453 0.6371 1
O O7 2 0.2558 0.7427 0.1058 1
O O8 2 0.2857 0.4197 0.1832 1
O O9 2 0.2923 0.5636 0.6811 1
] | 1.64 | 0.052 | 0.4123 | 0.056 |
MP | CuC32(NF2)8 | data_[Cu1C32N8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9255]
_cell_length_b [10.3164]
_cell_length_c [14.9305]
_cell_angle_alpha [73.5752]
_cell_angle_beta [87.8276]
_cell_angle_gamma [82.2040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuC32(NF2)8]
_chemical_formula_sum '[Cu1 C32 N8 F16]'
_cell_volume [720.9819]
_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
[
Cu Cu0 1 0.5000 0.5000 0.5000 1
C C1 2 0.0079 0.0390 0.2320 1
C C2 2 0.0254 0.4593 0.2819 1
C C3 2 0.0663 0.1614 0.6022 1
C C4 2 0.0871 0.6388 0.1390 1
C C5 2 0.0977 0.4141 0.9054 1
C C6 2 0.1121 0.9327 0.3966 1
C C7 2 0.1302 0.4194 0.3772 1
C C8 2 0.1474 0.2780 0.5301 1
C C9 2 0.1476 0.0332 0.3134 1
C C10 2 0.1493 0.5750 0.2328 1
C C11 2 0.1573 0.5931 0.7629 1
C C12 2 0.1694 0.0559 0.7673 1
C C13 2 0.2065 0.1555 0.6846 1
C C14 2 0.2181 0.5293 0.8568 1
C C15 2 0.3258 0.6026 0.2999 1
C C16 2 0.3703 0.2682 0.6605 1
N N17 2 0.0534 0.3151 0.4434 1
N N18 2 0.3094 0.5070 0.3847 1
N N19 2 0.3299 0.3380 0.5677 1
N N20 2 0.4718 0.7060 0.2784 1
F F21 2 0.0475 0.1370 0.1536 1
F F22 2 0.1630 0.3548 0.9957 1
F F23 2 0.2008 0.7481 0.0893 1
F F24 2 0.2565 0.9304 0.4720 1
F F25 2 0.2809 0.7028 0.7190 1
F F26 2 0.2988 0.0472 0.8469 1
F F27 2 0.3177 0.1260 0.3097 1
F F28 2 0.3936 0.5788 0.9016 1
] | 0.764 | 0.244 | 0.2683 | 0.1802 |
MP | ZrFeTe | data_[Zr4Fe4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1229]
_cell_length_b [6.1229]
_cell_length_c [6.1229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrFeTe]
_chemical_formula_sum '[Zr4 Fe4 Te4]'
_cell_volume [229.5487]
_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 4 0.0000 0.0000 0.5000 1
Fe Fe1 4 0.2500 0.2500 0.7500 1
Te Te2 4 0.0000 0.0000 0.0000 1
] | 1.156 | 0.067 | 0.3419 | 0.0682 |
MP | Cu3WO6 | data_[Cu24W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [9.9184]
_cell_length_b [9.9184]
_cell_length_c [9.9184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Cu3WO6]
_chemical_formula_sum '[Cu24 W8 O48]'
_cell_volume [975.7269]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 24 0.0950 0.7434 0.1360 1
W W1 8 0.1170 0.1170 0.1170 1
O O2 24 0.0373 0.6971 0.4472 1
O O3 24 0.0918 0.2211 0.3043 1
] | 0.0 | 0.084 | 0.0 | 0.0813 |
MP | LiTiP2O7 | data_[Li2Ti2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9486]
_cell_length_b [8.2881]
_cell_length_c [7.0479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiTiP2O7]
_chemical_formula_sum '[Li2 Ti2 P4 O14]'
_cell_volume [273.5517]
_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 0.1934 0.6951 0.6788 1
Ti Ti1 2 0.2089 0.0589 0.7278 1
P P2 2 0.2159 0.7694 0.0821 1
P P3 2 0.4039 0.3772 0.5251 1
O O4 2 0.0429 0.2251 0.8556 1
O O5 2 0.1322 0.8583 0.8814 1
O O6 2 0.1986 0.5208 0.4901 1
O O7 2 0.2484 0.2149 0.5083 1
O O8 2 0.3975 0.8809 0.6029 1
O O9 2 0.3988 0.6216 0.0779 1
O O10 2 0.3992 0.9012 0.2432 1
] | 0.17 | 0.054 | 0.096 | 0.0577 |
MP | Na2Ge2O5 | data_[Na8Ge8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.6125]
_cell_length_b [5.0870]
_cell_length_c [16.3086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na2Ge2O5]
_chemical_formula_sum '[Na8 Ge8 O20]'
_cell_volume [548.5843]
_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 8 0.0999 0.2223 0.4439 1
Ge Ge1 8 0.1001 0.3048 0.6547 1
O O2 8 0.0556 0.2361 0.9276 1
O O3 8 0.1542 0.3479 0.1482 1
O O4 4 0.0000 0.2033 0.7500 1
] | 3.283 | 0.021 | 0.5698 | 0.0275 |
MP | KMgPO4 | data_[K8Mg8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6652]
_cell_length_b [5.1475]
_cell_length_c [19.2625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KMgPO4]
_chemical_formula_sum '[K8 Mg8 P8 O32]'
_cell_volume [858.8054]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0044 0.2245 0.5932 1
K K1 4 0.4817 0.7344 0.8404 1
Mg Mg2 4 0.1561 0.2245 0.2689 1
Mg Mg3 4 0.3219 0.7212 0.0305 1
P P4 4 0.2074 0.7055 0.6898 1
P P5 4 0.2950 0.2465 0.9371 1
O O6 4 0.0506 0.5941 0.7178 1
O O7 4 0.2070 0.6605 0.6103 1
O O8 4 0.2127 0.1820 0.3675 1
O O9 4 0.2192 0.1001 0.4970 1
O O10 4 0.2266 0.5016 0.2054 1
O O11 4 0.2814 0.5505 0.4502 1
O O12 4 0.3294 0.5375 0.7293 1
O O13 4 0.4678 0.1755 0.4339 1
] | 4.779 | 0.0 | 0.6618 | 0.0 |
MP | KNaNbOF5 | data_[K4Na4Nb4O4F20]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.1016]
_cell_length_b [5.9906]
_cell_length_c [8.2906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KNaNbOF5]
_chemical_formula_sum '[K4 Na4 Nb4 O4 F20]'
_cell_volume [601.0325]
_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 0.0388 0.0319 0.2992 1
Na Na1 4 0.1382 0.5483 0.5464 1
Nb Nb2 4 0.1517 0.5408 0.0391 1
O O3 4 0.2218 0.9011 0.4995 1
F F4 4 0.0031 0.2827 0.5757 1
F F5 4 0.0472 0.2851 0.0036 1
F F6 4 0.1273 0.6481 0.8152 1
F F7 4 0.1394 0.4644 0.2719 1
F F8 4 0.2116 0.8355 0.1020 1
] | 4.382 | 0.0 | 0.6403 | 0.0 |
MP | La3SiAgS7 | data_[La6Si2Ag2S14]
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
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.4935]
_cell_length_b [10.4935]
_cell_length_c [5.8368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3SiAgS7]
_chemical_formula_sum '[La6 Si2 Ag2 S14]'
_cell_volume [556.6066]
_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 6 0.1214 0.3593 0.1168 1
Si Si1 2 0.3333 0.6667 0.7052 1
Ag Ag2 2 0.0000 0.0000 0.0713 1
S S3 6 0.0879 0.2652 0.6032 1
S S4 6 0.1186 0.5932 0.8480 1
S S5 2 0.3333 0.6667 0.3427 1
] | 1.966 | 0.0 | 0.4514 | 0.0 |
MP | Rb4Pb9 | data_[Rb16Pb36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.2030]
_cell_length_b [13.7088]
_cell_length_c [16.6466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Rb4Pb9]
_chemical_formula_sum '[Rb16 Pb36]'
_cell_volume [2266.4874]
_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 0.0503 0.5031 0.3703 1
Rb Rb1 4 0.3254 0.0985 0.9091 1
Rb Rb2 4 0.3825 0.0764 0.2130 1
Rb Rb3 2 0.1168 0.7500 0.2058 1
Rb Rb4 2 0.2590 0.7500 0.5674 1
Pb Pb5 4 0.0015 0.5604 0.8780 1
Pb Pb6 4 0.2269 0.6349 0.7852 1
Pb Pb7 4 0.2396 0.6347 0.0229 1
Pb Pb8 4 0.3131 0.0679 0.6235 1
Pb Pb9 4 0.3894 0.1320 0.4536 1
Pb Pb10 4 0.3902 0.6307 0.3803 1
Pb Pb11 2 0.0560 0.2500 0.0311 1
Pb Pb12 2 0.0588 0.2500 0.2416 1
Pb Pb13 2 0.1447 0.2500 0.4979 1
Pb Pb14 2 0.1803 0.2500 0.6906 1
Pb Pb15 2 0.4282 0.7500 0.9259 1
Pb Pb16 2 0.4948 0.2500 0.7528 1
] | 0.391 | 0.0 | 0.1739 | 0.0 |
MP | ZnCu2PO9 | data_[Zn4Cu8P4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1739]
_cell_length_b [9.7954]
_cell_length_c [9.9599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnCu2PO9]
_chemical_formula_sum '[Zn4 Cu8 P4 O36]'
_cell_volume [680.2583]
_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
[
Zn Zn0 4 0.4112 0.5692 0.2727 1
Cu Cu1 4 0.0056 0.5828 0.3794 1
Cu Cu2 4 0.0463 0.7205 0.6502 1
P P3 4 0.4254 0.7073 0.5669 1
O O4 4 0.1090 0.0901 0.9641 1
O O5 4 0.1293 0.6149 0.2324 1
O O6 4 0.1403 0.2493 0.7004 1
O O7 4 0.1532 0.1574 0.6143 1
O O8 4 0.1555 0.5554 0.7460 1
O O9 4 0.1985 0.7190 0.5074 1
O O10 4 0.4589 0.6052 0.6914 1
O O11 4 0.4874 0.1602 0.0501 1
O O12 4 0.4995 0.6518 0.1221 1
] | 0.159 | 0.487 | 0.0913 | 0.2907 |
MP | Ca2Bi10O17 | data_[Ca2Bi10O17]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7649]
_cell_length_b [7.8832]
_cell_length_c [9.7875]
_cell_angle_alpha [89.9944]
_cell_angle_beta [79.0984]
_cell_angle_gamma [62.1369]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2Bi10O17]
_chemical_formula_sum '[Ca2 Bi10 O17]'
_cell_volume [517.4014]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0168 0.4916 0.9807 1
Ca Ca1 1 0.5206 0.9881 0.9806 1
Bi Bi2 1 0.0185 0.9888 0.0176 1
Bi Bi3 1 0.2270 0.3918 0.3239 1
Bi Bi4 1 0.2405 0.8563 0.3266 1
Bi Bi5 1 0.2734 0.6198 0.6684 1
Bi Bi6 1 0.2833 0.1133 0.6701 1
Bi Bi7 1 0.5243 0.5023 0.0049 1
Bi Bi8 1 0.7051 0.3836 0.3313 1
Bi Bi9 1 0.7489 0.8916 0.3355 1
Bi Bi10 1 0.7740 0.1140 0.6721 1
Bi Bi11 1 0.7789 0.6115 0.6618 1
O O12 1 0.0499 0.7169 0.4124 1
O O13 1 0.1074 0.9547 0.6522 1
O O14 1 0.1114 0.4438 0.6968 1
O O15 1 0.1954 0.6742 0.8879 1
O O16 1 0.2099 0.1351 0.8887 1
O O17 1 0.2966 0.3300 0.1038 1
O O18 1 0.3325 0.8324 0.0971 1
O O19 1 0.4154 0.5376 0.2609 1
O O20 1 0.4956 0.2267 0.4058 1
O O21 1 0.6040 0.4461 0.6770 1
O O22 1 0.6078 0.9370 0.6973 1
O O23 1 0.6335 0.6824 0.4101 1
O O24 1 0.7095 0.6387 0.8855 1
O O25 1 0.7214 0.1416 0.8900 1
O O26 1 0.7983 0.3738 0.1047 1
O O27 1 0.8123 0.8320 0.1101 1
O O28 1 0.9579 0.0444 0.2629 1
] | 1.548 | 0.065 | 0.4002 | 0.0667 |
MP | AsSe | data_[As16Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0993]
_cell_length_b [14.5890]
_cell_length_c [10.5534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsSe]
_chemical_formula_sum '[As16 Se16]'
_cell_volume [996.7904]
_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
[
As As0 4 0.1544 0.1304 0.3193 1
As As1 4 0.3333 0.1595 0.0439 1
As As2 4 0.3557 0.5133 0.6195 1
As As3 4 0.4427 0.6392 0.0787 1
Se Se4 4 0.0620 0.2138 0.1050 1
Se Se5 4 0.0958 0.5188 0.7112 1
Se Se6 4 0.3600 0.0055 0.6543 1
Se Se7 4 0.3940 0.7265 0.2570 1
] | 1.368 | 0.0 | 0.3749 | 0.0 |
MP | TlRe6Se8Cl3 | data_[Tl2Re12Se16Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2072]
_cell_length_b [9.2782]
_cell_length_c [11.2285]
_cell_angle_alpha [90.5981]
_cell_angle_beta [110.0749]
_cell_angle_gamma [94.1950]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlRe6Se8Cl3]
_chemical_formula_sum '[Tl2 Re12 Se16 Cl6]'
_cell_volume [897.8620]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0448 0.3450 0.1380 1
Re Re1 2 0.1400 0.0516 0.6481 1
Re Re2 2 0.2991 0.2585 0.8143 1
Re Re3 2 0.3001 0.2612 0.5786 1
Re Re4 2 0.3924 0.9939 0.8376 1
Re Re5 2 0.3933 0.9931 0.6018 1
Re Re6 2 0.4433 0.7998 0.2319 1
Se Se7 2 0.0612 0.3092 0.6300 1
Se Se8 2 0.1457 0.0497 0.8758 1
Se Se9 2 0.1549 0.0556 0.4182 1
Se Se10 2 0.2351 0.7994 0.6743 1
Se Se11 2 0.3685 0.0593 0.2130 1
Se Se12 2 0.4484 0.7874 0.4598 1
Se Se13 2 0.4495 0.7877 0.0071 1
Se Se14 2 0.4589 0.4522 0.7439 1
Cl Cl15 2 0.1739 0.7018 0.1573 1
Cl Cl16 2 0.2352 0.4324 0.9497 1
Cl Cl17 2 0.2444 0.4384 0.4171 1
] | 1.435 | 0.0 | 0.3846 | 0.0 |
MP | Ho12Si5S28 | data_[Ho12Si5S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.7677]
_cell_length_b [11.3067]
_cell_length_c [11.3111]
_cell_angle_alpha [60.7292]
_cell_angle_beta [64.4210]
_cell_angle_gamma [64.4132]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ho12Si5S28]
_chemical_formula_sum '[Ho12 Si5 S28]'
_cell_volume [943.4169]
_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 1 0.1298 0.7433 0.4739 1
Ho Ho1 1 0.1394 0.2346 0.9927 1
Ho Ho2 1 0.2177 0.4624 0.1915 1
Ho Ho3 1 0.2271 0.9361 0.6954 1
Ho Ho4 1 0.3491 0.8022 0.0666 1
Ho Ho5 1 0.3646 0.3184 0.5442 1
Ho Ho6 1 0.6323 0.1902 0.9490 1
Ho Ho7 1 0.6537 0.6997 0.4296 1
Ho Ho8 1 0.7705 0.5710 0.7952 1
Ho Ho9 1 0.7834 0.0416 0.3064 1
Ho Ho10 1 0.8660 0.2716 0.4969 1
Ho Ho11 1 0.8675 0.7600 0.0245 1
Si Si12 1 0.3330 0.5019 0.8324 1
Si Si13 1 0.3336 0.0001 0.3326 1
Si Si14 1 0.6656 0.4199 0.2450 1
Si Si15 1 0.6674 0.9213 0.7476 1
Si Si16 1 0.9995 0.2743 0.7259 1
S S17 1 0.0880 0.4612 0.6880 1
S S18 1 0.0997 0.9756 0.1823 1
S S19 1 0.1027 0.9977 0.4799 1
S S20 1 0.1030 0.4980 0.9777 1
S S21 1 0.1488 0.2677 0.4949 1
S S22 1 0.1585 0.7681 0.9743 1
S S23 1 0.2289 0.1202 0.7893 1
S S24 1 0.2588 0.5922 0.3097 1
S S25 1 0.3279 0.1910 0.1539 1
S S26 1 0.3387 0.6800 0.6423 1
S S27 1 0.4192 0.3110 0.7920 1
S S28 1 0.4214 0.8108 0.2921 1
S S29 1 0.4753 0.9701 0.4516 1
S S30 1 0.4786 0.4691 0.9497 1
S S31 1 0.5155 0.8079 0.7836 1
S S32 1 0.5289 0.2964 0.2745 1
S S33 1 0.5777 0.9605 0.9381 1
S S34 1 0.5830 0.4605 0.4355 1
S S35 1 0.6662 0.1052 0.5628 1
S S36 1 0.6673 0.6041 0.0613 1
S S37 1 0.7427 0.9467 0.1526 1
S S38 1 0.7629 0.4303 0.6578 1
S S39 1 0.8391 0.7705 0.4892 1
S S40 1 0.8605 0.2804 0.9488 1
S S41 1 0.8944 0.2689 0.2449 1
S S42 1 0.8988 0.7769 0.7544 1
S S43 1 0.9034 0.5613 0.2779 1
S S44 1 0.9098 0.0952 0.7649 1
] | 1.702 | 0.027 | 0.4201 | 0.0335 |
MP | Li2Mg11(WO4)12 | data_[Li4Mg22W24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [10.5134]
_cell_length_b [10.7920]
_cell_length_c [17.8481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5164]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li2Mg11(WO4)12]
_chemical_formula_sum '[Li4 Mg22 W24 O96]'
_cell_volume [2024.9725]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0506 0.0000 0.7509 1
Li Li1 1 0.1221 0.5000 0.7088 1
Li Li2 1 0.3773 0.0000 0.2933 1
Li Li3 1 0.6189 0.5000 0.7085 1
Mg Mg4 2 0.1199 0.1728 0.0280 1
Mg Mg5 2 0.1282 0.3228 0.5307 1
Mg Mg6 2 0.3714 0.1736 0.4719 1
Mg Mg7 2 0.3796 0.3232 0.9685 1
Mg Mg8 2 0.6220 0.1715 0.0282 1
Mg Mg9 2 0.6297 0.3232 0.5317 1
Mg Mg10 2 0.8708 0.1716 0.4714 1
Mg Mg11 2 0.8798 0.3235 0.9685 1
Mg Mg12 1 0.1990 0.5000 0.2492 1
Mg Mg13 1 0.3167 0.0000 0.7520 1
Mg Mg14 1 0.4497 0.5000 0.2504 1
Mg Mg15 1 0.6996 0.5000 0.2488 1
Mg Mg16 1 0.7882 0.0000 0.7497 1
Mg Mg17 1 0.9495 0.5000 0.2505 1
W W18 2 0.1104 0.2239 0.3423 1
W W19 2 0.1387 0.2717 0.8417 1
W W20 2 0.3608 0.2271 0.1566 1
W W21 2 0.3882 0.2810 0.6571 1
W W22 2 0.6081 0.2258 0.3437 1
W W23 2 0.6372 0.2746 0.8430 1
W W24 2 0.8621 0.2270 0.1567 1
W W25 2 0.8900 0.2768 0.6579 1
W W26 1 0.1100 0.5000 0.0568 1
W W27 1 0.1415 0.0000 0.5567 1
W W28 1 0.3596 0.5000 0.4430 1
W W29 1 0.3882 0.0000 0.9463 1
W W30 1 0.6101 0.5000 0.0568 1
W W31 1 0.6395 0.0000 0.5551 1
W W32 1 0.8598 0.5000 0.4436 1
W W33 1 0.8895 0.0000 0.9436 1
O O34 2 0.0291 0.3624 0.6232 1
O O35 2 0.0383 0.2357 0.9264 1
O O36 2 0.0423 0.1351 0.5355 1
O O37 2 0.0427 0.3649 0.7816 1
O O38 2 0.0751 0.3727 0.2931 1
O O39 2 0.1832 0.1280 0.7952 1
O O40 2 0.2088 0.2643 0.4266 1
O O41 2 0.2094 0.3672 0.0357 1
O O42 2 0.2158 0.1295 0.2912 1
O O43 2 0.2246 0.1445 0.1215 1
O O44 2 0.2725 0.3577 0.8788 1
O O45 2 0.2802 0.3711 0.7097 1
O O46 2 0.2899 0.1352 0.9676 1
O O47 2 0.2924 0.2406 0.5705 1
O O48 2 0.3235 0.3742 0.2060 1
O O49 2 0.4194 0.1356 0.7025 1
O O50 2 0.4528 0.1318 0.2165 1
O O51 2 0.4589 0.3664 0.4636 1
O O52 2 0.4622 0.2629 0.0740 1
O O53 2 0.4698 0.1385 0.3767 1
O O54 2 0.5293 0.3649 0.6225 1
O O55 2 0.5371 0.2356 0.9278 1
O O56 2 0.5417 0.1367 0.5343 1
O O57 2 0.5424 0.3660 0.7807 1
O O58 2 0.5741 0.3737 0.2935 1
O O59 2 0.6881 0.1350 0.7980 1
O O60 2 0.7068 0.1351 0.2884 1
O O61 2 0.7087 0.3670 0.0358 1
O O62 2 0.7088 0.2627 0.4277 1
O O63 2 0.7261 0.1427 0.1215 1
O O64 2 0.7714 0.3606 0.8802 1
O O65 2 0.7840 0.3701 0.7090 1
O O66 2 0.7919 0.1345 0.9664 1
O O67 2 0.7941 0.2389 0.5712 1
O O68 2 0.8238 0.3743 0.2062 1
O O69 2 0.9207 0.1300 0.7053 1
O O70 2 0.9590 0.3670 0.4650 1
O O71 2 0.9613 0.1373 0.2146 1
O O72 2 0.9617 0.2644 0.0726 1
O O73 2 0.9756 0.1427 0.3800 1
O O74 1 0.0338 0.0000 0.0048 1
O O75 1 0.0741 0.5000 0.1570 1
O O76 1 0.1830 0.0000 0.6539 1
O O77 1 0.2186 0.5000 0.5037 1
O O78 1 0.2825 0.0000 0.4942 1
O O79 1 0.3237 0.5000 0.3427 1
O O80 1 0.4222 0.0000 0.8493 1
O O81 1 0.4675 0.5000 0.9958 1
O O82 1 0.5341 0.0000 0.0065 1
O O83 1 0.5732 0.5000 0.1569 1
O O84 1 0.6871 0.0000 0.6502 1
O O85 1 0.7182 0.5000 0.5039 1
O O86 1 0.7811 0.0000 0.4932 1
O O87 1 0.8240 0.5000 0.3432 1
O O88 1 0.9236 0.0000 0.8455 1
O O89 1 0.9681 0.5000 0.9955 1
] | 3.429 | 0.1 | 0.5802 | 0.0929 |
MP | Sm2Hf2O7 | data_[Sm16Hf16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.6302]
_cell_length_b [10.6302]
_cell_length_c [10.6302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sm2Hf2O7]
_chemical_formula_sum '[Sm16 Hf16 O56]'
_cell_volume [1201.2228]
_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
[
Sm Sm0 16 0.1250 0.1250 0.6250 1
Hf Hf1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2094 1
O O3 8 0.0000 0.0000 0.5000 1
] | 3.843 | 0.0 | 0.6079 | 0.0 |
MP | Ca2GdTaO6 | data_[Ca4Gd2Ta2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Gd 1.2000 1.8000 1.0750
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6472]
_cell_length_b [5.9099]
_cell_length_c [9.9389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2GdTaO6]
_chemical_formula_sum '[Ca4 Gd2 Ta2 O12]'
_cell_volume [272.7984]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2712 0.0540 0.7563 1
Gd Gd1 2 0.5000 0.0000 0.5000 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1143 0.0551 0.2307 1
O O4 4 0.2453 0.7163 0.0708 1
O O5 4 0.3440 0.1793 0.0533 1
] | 3.595 | 0.016 | 0.5917 | 0.0221 |
MP | GdPS | data_[Gd8P8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4354]
_cell_length_b [5.3705]
_cell_length_c [16.8337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GdPS]
_chemical_formula_sum '[Gd8 P8 S8]'
_cell_volume [491.3896]
_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 0.0150 0.7500 0.3533 1
Gd Gd1 4 0.0157 0.2500 0.1379 1
P P2 8 0.2019 0.0382 0.5027 1
S S3 4 0.0118 0.7500 0.1829 1
S S4 4 0.0150 0.2500 0.3113 1
] | 0.273 | 0.0 | 0.1354 | 0.0 |
MP | Na6MgO4 | data_[Na12Mg2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [7.6636]
_cell_length_b [7.6636]
_cell_length_c [5.9257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na6MgO4]
_chemical_formula_sum '[Na12 Mg2 O8]'
_cell_volume [301.3976]
_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 6 0.0747 0.5374 0.7115 1
Na Na1 6 0.1407 0.2814 0.3870 1
Mg Mg2 2 0.3333 0.6667 0.1084 1
O O3 6 0.1903 0.8097 0.9981 1
O O4 2 0.3333 0.6667 0.4424 1
] | 2.099 | 0.011 | 0.4659 | 0.0164 |
MP | Li2CrPO4F | data_[Li16Cr8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
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 [13.1533]
_cell_length_b [5.1373]
_cell_length_c [13.2839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2CrPO4F]
_chemical_formula_sum '[Li16 Cr8 P8 O32 F8]'
_cell_volume [778.1494]
_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 0.0838 0.2354 0.6698 1
Li Li1 4 0.1573 0.7190 0.3298 1
Li Li2 4 0.3408 0.2440 0.6697 1
Li Li3 4 0.4188 0.7439 0.5912 1
Cr Cr4 4 0.0707 0.2216 0.3980 1
Cr Cr5 4 0.4248 0.7086 0.3255 1
P P6 4 0.1678 0.7300 0.5840 1
P P7 4 0.3326 0.2203 0.4209 1
O O8 4 0.1022 0.6497 0.1437 1
O O9 4 0.1098 0.6702 0.9563 1
O O10 4 0.1639 0.0730 0.0876 1
O O11 4 0.2032 0.1819 0.8598 1
O O12 4 0.2964 0.6706 0.1488 1
O O13 4 0.3360 0.5830 0.9213 1
O O14 4 0.3924 0.1697 0.8546 1
O O15 4 0.3958 0.1705 0.0471 1
F F16 4 0.0120 0.0045 0.2231 1
F F17 4 0.4821 0.0066 0.2694 1
] | 2.633 | 0.027 | 0.5176 | 0.0335 |
MP | Cs4Hf3Se14 | data_[Cs16Hf12Se56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hf 1.3000 1.5500 0.8500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.1737]
_cell_length_b [9.1469]
_cell_length_c [15.0457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1662]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs4Hf3Se14]
_chemical_formula_sum '[Cs16 Hf12 Se56]'
_cell_volume [2932.0776]
_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 0.0637 0.2540 0.6519 1
Cs Cs1 8 0.2011 0.1774 0.1099 1
Hf Hf2 8 0.1678 0.2428 0.4148 1
Hf Hf3 4 0.0000 0.2391 0.2500 1
Se Se4 8 0.0352 0.1646 0.1043 1
Se Se5 8 0.0640 0.3945 0.4184 1
Se Se6 8 0.0805 0.0216 0.3671 1
Se Se7 8 0.1001 0.3513 0.2236 1
Se Se8 8 0.1458 0.4636 0.8906 1
Se Se9 8 0.1752 0.0127 0.8373 1
Se Se10 8 0.2200 0.2154 0.5994 1
] | 1.689 | 0.0 | 0.4185 | 0.0 |
MP | Li2Ni3OF6 | data_[Li4Ni6O2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0590]
_cell_length_b [6.5067]
_cell_length_c [7.8830]
_cell_angle_alpha [66.5160]
_cell_angle_beta [68.8928]
_cell_angle_gamma [78.7919]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Ni3OF6]
_chemical_formula_sum '[Li4 Ni6 O2 F12]'
_cell_volume [265.4450]
_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 0.1200 0.3101 0.0626 1
Li Li1 2 0.3194 0.8450 0.4715 1
Ni Ni2 2 0.0744 0.1621 0.7795 1
Ni Ni3 2 0.2177 0.4284 0.3443 1
Ni Ni4 2 0.3538 0.7263 0.9306 1
O O5 2 0.0710 0.5830 0.1353 1
F F6 2 0.0910 0.7070 0.4342 1
F F7 2 0.1773 0.8679 0.7282 1
F F8 2 0.2222 0.0137 0.9988 1
F F9 2 0.3357 0.1502 0.2701 1
F F10 2 0.3667 0.2881 0.5571 1
F F11 2 0.4685 0.4364 0.8657 1
] | 3.676 | 0.178 | 0.5971 | 0.1432 |
MP | Cs2Bi8Se13 | data_[Cs4Bi16Se26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [14.1473]
_cell_length_b [4.2260]
_cell_length_c [25.3880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cs2Bi8Se13]
_chemical_formula_sum '[Cs4 Bi16 Se26]'
_cell_volume [1506.6360]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.2746 0.2500 0.6394 1
Cs Cs1 2 0.4139 0.7500 0.8798 1
Bi Bi2 2 0.0442 0.7500 0.9312 1
Bi Bi3 2 0.0527 0.7500 0.4413 1
Bi Bi4 2 0.1101 0.2500 0.7877 1
Bi Bi5 2 0.1227 0.2500 0.3087 1
Bi Bi6 2 0.1961 0.7500 0.1693 1
Bi Bi7 2 0.2750 0.2500 0.0322 1
Bi Bi8 2 0.4275 0.7500 0.4368 1
Bi Bi9 2 0.4354 0.2500 0.2676 1
Se Se10 2 0.0167 0.2500 0.6805 1
Se Se11 2 0.0456 0.2500 0.1812 1
Se Se12 2 0.0940 0.7500 0.5517 1
Se Se13 2 0.1042 0.7500 0.0481 1
Se Se14 2 0.1791 0.2500 0.9128 1
Se Se15 2 0.1914 0.2500 0.4162 1
Se Se16 2 0.2280 0.7500 0.7651 1
Se Se17 2 0.2625 0.7500 0.2793 1
Se Se18 2 0.3256 0.2500 0.1455 1
Se Se19 2 0.3909 0.2500 0.5126 1
Se Se20 2 0.4014 0.7500 0.0218 1
Se Se21 2 0.4490 0.2500 0.7595 1
Se Se22 2 0.4900 0.7500 0.6271 1
] | 0.679 | 0.01 | 0.2495 | 0.0152 |
MP | NdOF | data_[Nd4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.6544]
_cell_length_b [5.6544]
_cell_length_c [5.6544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NdOF]
_chemical_formula_sum '[Nd4 O4 F4]'
_cell_volume [180.7850]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.0000 1
O O1 4 0.2500 0.2500 0.7500 1
F F2 4 0.2500 0.2500 0.2500 1
] | 5.262 | 0.054 | 0.6859 | 0.0577 |
MP | Y3Ga5O12 | data_[Y24Ga40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4311]
_cell_length_b [12.4311]
_cell_length_c [12.4311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Y3Ga5O12]
_chemical_formula_sum '[Y24 Ga40 O96]'
_cell_volume [1921.0095]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 24 0.0000 0.2500 0.1250 1
Ga Ga1 24 0.0000 0.2500 0.3750 1
Ga Ga2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0271 0.0553 0.6504 1
] | 3.55 | 0.0 | 0.5886 | 0.0 |
MP | TaAs2 | data_[Ta4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4399]
_cell_length_b [3.4259]
_cell_length_c [7.8478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaAs2]
_chemical_formula_sum '[Ta4 As8]'
_cell_volume [220.4549]
_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
[
Ta Ta0 4 0.1569 0.0000 0.1954 1
As As1 4 0.0943 0.5000 0.8923 1
As As2 4 0.1406 0.0000 0.5277 1
] | 0.013 | 0.0 | 0.013 | 0.0 |
MP | BaV2TeO8 | data_[Ba4V8Te4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8973]
_cell_length_b [5.6948]
_cell_length_c [14.6454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaV2TeO8]
_chemical_formula_sum '[Ba4 V8 Te4 O32]'
_cell_volume [763.0396]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2447 0.1871 0.3365 1
V V1 4 0.0047 0.1586 0.0866 1
V V2 4 0.4813 0.1521 0.1375 1
Te Te3 4 0.2835 0.6633 0.0913 1
O O4 4 0.0126 0.5087 0.3196 1
O O5 4 0.1243 0.5495 0.5470 1
O O6 4 0.1373 0.1360 0.6393 1
O O7 4 0.1566 0.6154 0.9547 1
O O8 4 0.3358 0.6725 0.3243 1
O O9 4 0.3950 0.1001 0.5589 1
O O10 4 0.4237 0.6190 0.5654 1
O O11 4 0.4335 0.1341 0.2362 1
] | 2.694 | 0.0 | 0.5229 | 0.0 |
MP | Na2Cr2O7 | data_[Na4Cr4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0490]
_cell_length_b [7.1159]
_cell_length_c [7.3407]
_cell_angle_alpha [66.0070]
_cell_angle_beta [89.3811]
_cell_angle_gamma [85.0757]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Cr2O7]
_chemical_formula_sum '[Na4 Cr4 O14]'
_cell_volume [335.0345]
_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 0.1553 0.1327 0.2353 1
Na Na1 2 0.3839 0.2682 0.6612 1
Cr Cr2 2 0.1183 0.6558 0.1845 1
Cr Cr3 2 0.3393 0.7629 0.7592 1
O O4 2 0.0996 0.2343 0.8462 1
O O5 2 0.1342 0.4202 0.3567 1
O O6 2 0.1772 0.6430 0.9513 1
O O7 2 0.2227 0.9650 0.5867 1
O O8 2 0.2631 0.7961 0.2355 1
O O9 2 0.4232 0.6015 0.6651 1
O O10 2 0.4869 0.1587 0.1522 1
] | 2.618 | 0.005 | 0.5162 | 0.0088 |
MP | K2NaAlF6 | data_[K8Na4Al4F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2535]
_cell_length_b [8.2535]
_cell_length_c [8.2535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaAlF6]
_chemical_formula_sum '[K8 Na4 Al4 F24]'
_cell_volume [562.2375]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2227 1
] | 6.858 | 0.0 | 0.7531 | 0.0 |
MP | LiV4CuO12 | data_[Li1V4Cu1O12]
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
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0038]
_cell_length_b [5.3894]
_cell_length_c [7.3433]
_cell_angle_alpha [84.5403]
_cell_angle_beta [89.8365]
_cell_angle_gamma [89.7913]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV4CuO12]
_chemical_formula_sum '[Li1 V4 Cu1 O12]'
_cell_volume [197.1290]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.4979 0.9315 0.2103 1
V V1 1 0.0072 0.9850 0.4934 1
V V2 1 0.4920 0.4893 0.9941 1
V V3 1 0.5062 0.5065 0.4915 1
V V4 1 0.9903 0.9856 0.0070 1
Cu Cu5 1 0.0006 0.4052 0.7073 1
O O6 1 0.1037 0.0562 0.7692 1
O O7 1 0.1943 0.3472 0.4766 1
O O8 1 0.2032 0.7443 0.0677 1
O O9 1 0.3124 0.8489 0.4573 1
O O10 1 0.3207 0.2332 0.0801 1
O O11 1 0.3561 0.5364 0.7708 1
O O12 1 0.5979 0.5375 0.2700 1
O O13 1 0.6967 0.8397 0.9735 1
O O14 1 0.7070 0.2458 0.5794 1
O O15 1 0.8110 0.3566 0.9461 1
O O16 1 0.8210 0.7182 0.5841 1
O O17 1 0.8818 0.0342 0.2721 1
] | 0.363 | 0.086 | 0.1653 | 0.0827 |
MP | ZnBi6P2(O7F)2 | data_[Zn4Bi24P8O56F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
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 [C2/c]
_cell_length_a [16.9034]
_cell_length_b [5.6392]
_cell_length_c [16.8181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnBi6P2(O7F)2]
_chemical_formula_sum '[Zn4 Bi24 P8 O56 F8]'
_cell_volume [1497.8295]
_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
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Bi Bi1 8 0.0593 0.4847 0.6718 1
Bi Bi2 8 0.1121 0.0086 0.3267 1
Bi Bi3 8 0.1995 0.0282 0.6643 1
P P4 8 0.1482 0.4919 0.5036 1
O O5 8 0.0598 0.1112 0.6097 1
O O6 8 0.0883 0.3103 0.4443 1
O O7 8 0.1057 0.2862 0.0213 1
O O8 8 0.1664 0.7590 0.7541 1
O O9 8 0.1687 0.2596 0.7574 1
O O10 8 0.2151 0.6066 0.0843 1
O O11 4 0.0000 0.2241 0.2500 1
O O12 4 0.0000 0.2784 0.7500 1
F F13 8 0.2022 0.4173 0.9463 1
] | 2.523 | 0.086 | 0.5077 | 0.0827 |
MP | CsNd2Ti2NbO10 | data_[Cs2Nd4Ti4Nb2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.4871]
_cell_length_b [5.4681]
_cell_length_c [15.7681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CsNd2Ti2NbO10]
_chemical_formula_sum '[Cs2 Nd4 Ti4 Nb2 O20]'
_cell_volume [473.0696]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.4999 0.0000 0.5119 1
Nd Nd1 2 0.0124 0.5000 0.8451 1
Nd Nd2 2 0.0154 0.5000 0.1274 1
Ti Ti3 2 0.0006 0.0000 0.7171 1
Ti Ti4 2 0.4889 0.5000 0.9985 1
Nb Nb5 2 0.0009 0.0000 0.2785 1
O O6 4 0.2148 0.2605 0.0088 1
O O7 4 0.2427 0.2524 0.2453 1
O O8 4 0.2507 0.2486 0.7529 1
O O9 2 0.0033 0.0000 0.3925 1
O O10 2 0.4766 0.5000 0.1271 1
O O11 2 0.4835 0.5000 0.8792 1
O O12 2 0.4981 0.5000 0.6089 1
] | 1.576 | 0.046 | 0.4039 | 0.0509 |
MP | LiAlVO4 | data_[Li4Al4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4356]
_cell_length_b [2.9160]
_cell_length_c [10.1639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiAlVO4]
_chemical_formula_sum '[Li4 Al4 V4 O16]'
_cell_volume [279.6480]
_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 0.0932 0.2500 0.6209 1
Al Al1 4 0.0052 0.2500 0.1240 1
V V2 4 0.2288 0.7500 0.3435 1
O O3 4 0.1009 0.2500 0.9603 1
O O4 4 0.1025 0.7500 0.2026 1
O O5 4 0.1413 0.2500 0.4356 1
O O6 4 0.1475 0.7500 0.7542 1
] | 1.526 | 0.059 | 0.3972 | 0.0618 |
MP | Li2VSiCO7 | data_[Li4V2Si2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1564]
_cell_length_b [6.3997]
_cell_length_c [8.3019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2VSiCO7]
_chemical_formula_sum '[Li4 V2 Si2 C2 O14]'
_cell_volume [272.3879]
_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 0.2079 0.7514 0.1023 1
Li Li1 2 0.2592 0.4504 0.7195 1
V V2 2 0.1883 0.2556 0.3257 1
Si Si3 2 0.2742 0.7492 0.4219 1
C C4 2 0.3251 0.2505 0.0466 1
O O5 2 0.0777 0.2658 0.0728 1
O O6 2 0.1232 0.7267 0.5852 1
O O7 2 0.1616 0.9418 0.3042 1
O O8 2 0.2088 0.5490 0.2995 1
O O9 2 0.4057 0.2750 0.9096 1
O O10 2 0.4115 0.2798 0.5261 1
O O11 2 0.4814 0.2145 0.1790 1
] | 1.88 | 0.075 | 0.4416 | 0.0745 |
MP | Na2Te2H4O7 | data_[Na4Te4H8O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7412]
_cell_length_b [6.3339]
_cell_length_c [11.7485]
_cell_angle_alpha [93.7750]
_cell_angle_beta [92.7897]
_cell_angle_gamma [103.0100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Te2H4O7]
_chemical_formula_sum '[Na4 Te4 H8 O14]'
_cell_volume [414.4675]
_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 0.1056 0.2799 0.5672 1
Na Na1 2 0.3937 0.7273 0.9503 1
Te Te2 2 0.0406 0.0594 0.8627 1
Te Te3 2 0.4551 0.0016 0.3627 1
H H4 2 0.0516 0.3419 0.3136 1
H H5 2 0.2024 0.4082 0.1325 1
H H6 2 0.2689 0.5306 0.3635 1
H H7 2 0.4102 0.5986 0.1886 1
O O8 2 0.0727 0.7758 0.8210 1
O O9 2 0.1191 0.8910 0.2810 1
O O10 2 0.1267 0.4259 0.3863 1
O O11 2 0.2342 0.0043 0.0506 1
O O12 2 0.2726 0.9465 0.4969 1
O O13 2 0.3562 0.5065 0.1158 1
O O14 2 0.4722 0.2667 0.6769 1
] | 3.737 | 0.0 | 0.6011 | 0.0 |
MP | KMg30WO32 | data_[K1Mg30W1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6182]
_cell_length_b [8.6182]
_cell_length_c [8.6110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KMg30WO32]
_chemical_formula_sum '[K1 Mg30 W1 O32]'
_cell_volume [639.5703]
_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 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2504 0.2519 1
Mg Mg2 8 0.2448 0.5000 0.2541 1
Mg Mg3 4 0.2461 0.2461 0.0000 1
Mg Mg4 4 0.2491 0.2491 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
W W9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2509 0.2509 0.2492 1
O O11 4 0.0000 0.2550 0.5000 1
O O12 4 0.0000 0.2736 0.0000 1
O O13 4 0.0000 0.5000 0.2547 1
O O14 4 0.2489 0.5000 0.0000 1
O O15 4 0.2520 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2736 1
O O17 2 0.5000 0.5000 0.2539 1
] | 2.961 | 0.077 | 0.5451 | 0.076 |
MP | ScCl3 | data_[Sc6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.4932]
_cell_length_b [6.4932]
_cell_length_c [19.3248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ScCl3]
_chemical_formula_sum '[Sc6 Cl18]'
_cell_volume [705.6132]
_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
[
Sc Sc0 6 0.0000 0.0000 0.3339 1
Cl Cl1 18 0.0006 0.3696 0.9257 1
] | 3.872 | 0.0 | 0.6098 | 0.0 |
MP | LiMgAs | data_[Li4Mg4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2134]
_cell_length_b [6.2134]
_cell_length_c [6.2134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiMgAs]
_chemical_formula_sum '[Li4 Mg4 As4]'
_cell_volume [239.8713]
_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
Mg Mg1 4 0.0000 0.0000 0.5000 1
As As2 4 0.2500 0.2500 0.7500 1
] | 1.372 | 0.0 | 0.3755 | 0.0 |
MP | CsUVO6 | data_[Cs4U4V4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [7.8396]
_cell_length_b [8.4954]
_cell_length_c [10.6283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsUVO6]
_chemical_formula_sum '[Cs4 U4 V4 O24]'
_cell_volume [680.1870]
_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 0.4655 0.2329 0.6357 1
U U1 4 0.0104 0.0183 0.8199 1
V V2 4 0.0994 0.6478 0.0575 1
O O3 4 0.0291 0.6550 0.4950 1
O O4 4 0.0309 0.0596 0.6070 1
O O5 4 0.0728 0.7114 0.2172 1
O O6 4 0.2269 0.0258 0.2398 1
O O7 4 0.2489 0.0598 0.8802 1
O O8 4 0.3131 0.6338 0.0702 1
] | 1.946 | 0.0 | 0.4491 | 0.0 |
MP | UP2H6CO10 | data_[U4P8H24C4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.9699]
_cell_length_b [8.1611]
_cell_length_c [10.7625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [UP2H6CO10]
_chemical_formula_sum '[U4 P8 H24 C4 O40]'
_cell_volume [963.5347]
_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
[
U U0 4 0.1527 0.8700 0.8707 1
P P1 4 0.0482 0.4691 0.4869 1
P P2 4 0.1947 0.2414 0.6574 1
H H3 4 0.0194 0.6910 0.1630 1
H H4 4 0.0442 0.0442 0.1698 1
H H5 4 0.0733 0.4778 0.7075 1
H H6 4 0.1052 0.1829 0.2512 1
H H7 4 0.1063 0.3689 0.0352 1
H H8 4 0.2108 0.8648 0.3155 1
C C9 4 0.0638 0.3776 0.6399 1
O O10 4 0.0211 0.3607 0.0049 1
O O11 4 0.0266 0.6420 0.9024 1
O O12 4 0.0276 0.1254 0.2346 1
O O13 4 0.0668 0.9752 0.9904 1
O O14 4 0.1574 0.0965 0.7371 1
O O15 4 0.1737 0.5158 0.4375 1
O O16 4 0.2010 0.8442 0.2244 1
O O17 4 0.2416 0.8923 0.4732 1
O O18 4 0.2437 0.7580 0.7577 1
O O19 4 0.2469 0.2001 0.5286 1
] | 0.454 | 0.344 | 0.1923 | 0.2297 |
MP | TaClF8 | data_[Ta4Cl4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [10.1060]
_cell_length_b [5.9959]
_cell_length_c [11.0048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [TaClF8]
_chemical_formula_sum '[Ta4 Cl4 F32]'
_cell_volume [666.8297]
_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
[
Ta Ta0 4 0.0000 0.3838 0.7500 1
Cl Cl1 4 0.2500 0.0000 0.0487 1
F F2 8 0.0991 0.3566 0.8966 1
F F3 8 0.1136 0.3986 0.1843 1
F F4 8 0.1169 0.1398 0.6848 1
F F5 8 0.1519 0.1112 0.4486 1
] | 3.122 | 0.0 | 0.5577 | 0.0 |
MP | BaCaCo4O7 | data_[Ba4Ca4Co16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.1031]
_cell_length_b [6.4002]
_cell_length_c [10.3011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [BaCaCo4O7]
_chemical_formula_sum '[Ba4 Ca4 Co16 O28]'
_cell_volume [732.0203]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1643 0.5050 0.9970 1
Ca Ca1 4 0.1740 0.4952 0.6268 1
Co Co2 4 0.0022 0.0031 0.5541 1
Co Co3 4 0.0789 0.7377 0.3185 1
Co Co4 4 0.0856 0.2494 0.3063 1
Co Co5 4 0.1739 0.9981 0.8115 1
O O6 4 0.0017 0.0121 0.7447 1
O O7 4 0.0076 0.4924 0.7694 1
O O8 4 0.0502 0.7351 0.5043 1
O O9 4 0.1013 0.2157 0.4969 1
O O10 4 0.1535 0.9306 0.9963 1
O O11 4 0.2366 0.2889 0.2162 1
O O12 4 0.2408 0.7708 0.2917 1
] | 0.843 | 0.538 | 0.2848 | 0.3103 |
MP | K2La4O7 | data_[K2La4O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.3799]
_cell_length_b [6.3799]
_cell_length_c [7.7489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [K2La4O7]
_chemical_formula_sum '[K2 La4 O7]'
_cell_volume [273.1459]
_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 2 0.3333 0.6667 0.0000 1
La La1 2 0.0000 0.0000 0.2769 1
La La2 2 0.3333 0.6667 0.5000 1
O O3 6 0.0000 0.3617 0.6750 1
O O4 1 0.0000 0.0000 0.0000 1
] | 2.718 | 0.135 | 0.525 | 0.1166 |
MP | Gd3Sc2Al3O12 | data_[Gd24Sc16Al24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.5260]
_cell_length_b [12.5260]
_cell_length_c [12.5260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Gd3Sc2Al3O12]
_chemical_formula_sum '[Gd24 Sc16 Al24 O96]'
_cell_volume [1965.3341]
_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 24 0.0000 0.2500 0.1250 1
Sc Sc1 16 0.0000 0.0000 0.0000 1
Al Al2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0322 0.0555 0.6563 1
] | 3.288 | 0.0 | 0.5701 | 0.0 |
MP | NdF3 | data_[Nd6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [7.0882]
_cell_length_b [7.0882]
_cell_length_c [7.2767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [NdF3]
_chemical_formula_sum '[Nd6 F18]'
_cell_volume [316.6192]
_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
[
Nd Nd0 6 0.0000 0.3443 0.2500 1
F F1 12 0.0634 0.3722 0.5801 1
F F2 4 0.3333 0.6667 0.8168 1
F F3 2 0.0000 0.0000 0.2500 1
] | 7.616 | 0.0 | 0.7799 | 0.0 |
MP | Na5CoHO4 | data_[Na40Co8H8O32]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9841]
_cell_length_b [10.1298]
_cell_length_c [11.9163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na5CoHO4]
_chemical_formula_sum '[Na40 Co8 H8 O32]'
_cell_volume [1205.1772]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0135 0.0889 0.7876 1
Na Na1 8 0.0732 0.0649 0.4117 1
Na Na2 8 0.1311 0.5650 0.9889 1
Na Na3 8 0.2194 0.5806 0.6767 1
Na Na4 4 0.0790 0.7500 0.4419 1
Na Na5 4 0.1165 0.2500 0.9820 1
Co Co6 4 0.0119 0.2500 0.2105 1
Co Co7 4 0.2109 0.2500 0.6178 1
H H8 8 0.2430 0.6322 0.3031 1
O O9 8 0.0599 0.0995 0.1245 1
O O10 8 0.1000 0.0986 0.6048 1
O O11 8 0.2471 0.0826 0.8730 1
O O12 4 0.0595 0.7500 0.6479 1
O O13 4 0.1062 0.7500 0.1189 1
] | 1.419 | 0.005 | 0.3823 | 0.0088 |
MP | Mg30MnZnO32 | data_[Mg30Mn1Zn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5408]
_cell_length_b [8.5408]
_cell_length_c [8.5514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30MnZnO32]
_chemical_formula_sum '[Mg30 Mn1 Zn1 O32]'
_cell_volume [623.7771]
_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 0.2496 0.2500 1
Mg Mg1 8 0.2499 0.5000 0.2500 1
Mg Mg2 4 0.2500 0.2500 0.5000 1
Mg Mg3 4 0.2503 0.2503 0.0000 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
Mn Mn8 1 0.0000 0.0000 0.0000 1
Zn Zn9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2501 0.2501 0.2495 1
O O11 4 0.0000 0.2504 0.5000 1
O O12 4 0.0000 0.2532 0.0000 1
O O13 4 0.0000 0.5000 0.2500 1
O O14 4 0.2467 0.5000 0.0000 1
O O15 4 0.2500 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2564 1
O O17 2 0.5000 0.5000 0.2532 1
] | 2.779 | 0.009 | 0.5302 | 0.014 |
MP | Li2MnV3O8 | data_[Li12Mn6V18O48]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.9677]
_cell_length_b [5.9677]
_cell_length_c [29.6857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Li2MnV3O8]
_chemical_formula_sum '[Li12 Mn6 V18 O48]'
_cell_volume [915.5651]
_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 6 0.0000 0.0000 0.0603 1
Li Li1 6 0.0000 0.0000 0.2508 1
Mn Mn2 6 0.0000 0.0000 0.4393 1
V V3 18 0.1636 0.8248 0.3338 1
O O4 18 0.0281 0.4989 0.8682 1
O O5 18 0.1701 0.3662 0.9649 1
O O6 6 0.0000 0.0000 0.1297 1
O O7 6 0.0000 0.0000 0.3697 1
] | 1.723 | 0.019 | 0.4227 | 0.0254 |
MP | Ca7(VN3)3 | data_[Ca14V6N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0780]
_cell_length_b [9.9982]
_cell_length_c [9.0308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca7(VN3)3]
_chemical_formula_sum '[Ca14 V6 N18]'
_cell_volume [548.6007]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0689 0.0838 0.1698 1
Ca Ca1 4 0.2477 0.5805 0.5124 1
Ca Ca2 4 0.4223 0.0685 0.8381 1
Ca Ca3 2 0.0897 0.7500 0.2064 1
V V4 2 0.2812 0.2500 0.5710 1
V V5 2 0.3265 0.7500 0.9360 1
V V6 2 0.4525 0.2500 0.2815 1
N N7 4 0.1251 0.1068 0.6544 1
N N8 4 0.2314 0.5956 0.0220 1
N N9 4 0.3634 0.1048 0.3770 1
N N10 2 0.2255 0.7500 0.7310 1
N N11 2 0.3547 0.2500 0.0710 1
N N12 2 0.4584 0.7500 0.3355 1
] | 0.295 | 0.024 | 0.143 | 0.0305 |
MP | VPO5 | data_[V2P2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.2516]
_cell_length_b [6.2516]
_cell_length_c [4.6598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [VPO5]
_chemical_formula_sum '[V2 P2 O10]'
_cell_volume [182.1184]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.5000 0.6085 1
P P1 2 0.0000 0.0000 0.5000 1
O O2 8 0.0000 0.2002 0.6964 1
O O3 2 0.0000 0.5000 0.2649 1
] | 1.418 | 0.022 | 0.3821 | 0.0285 |
MP | C28Cl5 | data_[C224Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [18.8737]
_cell_length_b [13.5023]
_cell_length_c [13.9496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [C28Cl5]
_chemical_formula_sum '[C224 Cl40]'
_cell_volume [3554.9008]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 16 0.0384 0.4170 0.5868 1
C C1 16 0.0630 0.3311 0.5363 1
C C2 16 0.0636 0.1266 0.5679 1
C C3 16 0.0645 0.0653 0.6502 1
C C4 16 0.0755 0.4552 0.6661 1
C C5 16 0.1246 0.2850 0.5654 1
C C6 16 0.1303 0.0765 0.7007 1
C C7 16 0.1352 0.1749 0.5526 1
C C8 16 0.1380 0.4040 0.6984 1
C C9 16 0.1614 0.3193 0.6491 1
C C10 16 0.1811 0.1416 0.6436 1
C C11 16 0.1901 0.2369 0.7005 1
C C12 8 0.0000 0.0414 0.6985 1
C C13 8 0.0000 0.1677 0.5338 1
C C14 8 0.0000 0.2739 0.0062 1
C C15 8 0.0370 0.4889 0.7500 1
Cl Cl16 16 0.1716 0.1434 0.0621 1
Cl Cl17 16 0.2360 0.4161 0.1170 1
Cl Cl18 8 0.0000 0.2745 0.1366 1
] | 1.354 | 0.286 | 0.3728 | 0.2019 |
MP | BI3 | data_[B2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.4024]
_cell_length_b [7.4024]
_cell_length_c [8.8347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [BI3]
_chemical_formula_sum '[B2 I6]'
_cell_volume [419.2486]
_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
[
B B0 2 0.3333 0.6667 0.2500 1
I I1 6 0.0466 0.3780 0.2500 1
] | 2.69 | 0.0 | 0.5226 | 0.0 |
MP | LiMnPO4 | data_[Li4Mn4P4O16]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.7042]
_cell_length_b [5.1524]
_cell_length_c [8.6511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li4 Mn4 P4 O16]'
_cell_volume [369.8985]
_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 0.2536 0.1863 0.5034 1
Mn Mn1 4 0.4986 0.3046 0.2481 1
P P2 4 0.1254 0.3013 0.1259 1
O O3 4 0.0970 0.1803 0.2800 1
O O4 4 0.1554 0.4017 0.6511 1
O O5 4 0.2758 0.1781 0.0928 1
O O6 4 0.4735 0.2571 0.4794 1
] | 3.575 | 0.016 | 0.5903 | 0.0221 |
MP | Ce10Se14O | data_[Ce80Se112O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [15.7198]
_cell_length_b [15.7198]
_cell_length_c [20.7514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Ce10Se14O]
_chemical_formula_sum '[Ce80 Se112 O8]'
_cell_volume [5127.9533]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 32 0.0044 0.1294 0.9346 1
Ce Ce1 32 0.1305 0.2229 0.1729 1
Ce Ce2 16 0.1341 0.1341 0.7500 1
Se Se3 32 0.0220 0.1310 0.6268 1
Se Se4 32 0.0388 0.1789 0.2967 1
Se Se5 32 0.1574 0.1795 0.0324 1
Se Se6 16 0.1450 0.2500 0.8750 1
O O7 8 0.0000 0.0000 0.0000 1
] | 0.009 | 0.008 | 0.0097 | 0.0128 |
MP | Li4Mn3SbO8 | data_[Li16Mn12Sb4O32]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4505]
_cell_length_b [6.2880]
_cell_length_c [10.7047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4Mn3SbO8]
_chemical_formula_sum '[Li16 Mn12 Sb4 O32]'
_cell_volume [666.6851]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2403 0.0219 0.2347 1
Li Li1 4 0.2500 0.2500 0.0000 1
Li Li2 4 0.2500 0.2500 0.5000 1
Mn Mn3 4 0.0000 0.0000 0.0000 1
Mn Mn4 4 0.0000 0.2525 0.2500 1
Mn Mn5 4 0.0000 0.5000 0.0000 1
Sb Sb6 4 0.0000 0.2514 0.7500 1
O O7 8 0.1058 0.2217 0.1081 1
O O8 8 0.1148 0.0206 0.8703 1
O O9 8 0.1187 0.4809 0.8634 1
O O10 8 0.1237 0.2481 0.6364 1
] | 0.78 | 0.045 | 0.2718 | 0.0501 |
MP | Li2VF6 | data_[Li8V4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.7862]
_cell_length_b [8.6875]
_cell_length_c [5.0565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2VF6]
_chemical_formula_sum '[Li8 V4 F24]'
_cell_volume [429.8927]
_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 0.1048 0.5472 0.9941 1
Li Li1 4 0.1131 0.1342 0.5152 1
V V2 4 0.1312 0.7625 0.4987 1
F F3 4 0.0122 0.8990 0.3381 1
F F4 4 0.0167 0.7454 0.8095 1
F F5 4 0.0278 0.5947 0.3438 1
F F6 4 0.2268 0.9391 0.6178 1
F F7 4 0.2404 0.6277 0.6875 1
F F8 4 0.2444 0.7529 0.2004 1
] | 2.087 | 0.025 | 0.4646 | 0.0315 |
MP | Li2Ti2S5 | data_[Li8Ti8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5505]
_cell_length_b [6.2265]
_cell_length_c [11.9177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8869]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Ti2S5]
_chemical_formula_sum '[Li8 Ti8 S20]'
_cell_volume [710.2103]
_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 0.1903 0.3658 0.3245 1
Ti Ti1 8 0.0882 0.8391 0.4422 1
S S2 8 0.0833 0.1042 0.1376 1
S S3 8 0.2132 0.4989 0.0390 1
S S4 4 0.0000 0.3561 0.7500 1
] | 1.205 | 0.07 | 0.3499 | 0.0706 |
MP | AgGe2N3 | data_[Ag4Ge8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.8945]
_cell_length_b [5.8289]
_cell_length_c [5.2504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [AgGe2N3]
_chemical_formula_sum '[Ag4 Ge8 N12]'
_cell_volume [302.8143]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.3665 0.4887 1
Ge Ge1 8 0.1692 0.1523 0.9954 1
N N2 8 0.2050 0.1388 0.3494 1
N N3 4 0.0000 0.2463 0.9097 1
] | 0.565 | 0.169 | 0.222 | 0.1378 |
MP | USb2F15 | data_[U4Sb8F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5328]
_cell_length_b [15.9034]
_cell_length_c [10.4912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [USb2F15]
_chemical_formula_sum '[U4 Sb8 F60]'
_cell_volume [1422.2448]
_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
[
U U0 4 0.2471 0.1238 0.8349 1
Sb Sb1 4 0.1310 0.0528 0.2222 1
Sb Sb2 4 0.3565 0.7163 0.0516 1
F F3 4 0.0185 0.0460 0.7918 1
F F4 4 0.0543 0.6194 0.2829 1
F F5 4 0.1180 0.0541 0.0354 1
F F6 4 0.1305 0.0449 0.4020 1
F F7 4 0.1529 0.2171 0.9356 1
F F8 4 0.1666 0.1819 0.6744 1
F F9 4 0.1843 0.6635 0.9681 1
F F10 4 0.2272 0.7329 0.6689 1
F F11 4 0.2682 0.1463 0.2220 1
F F12 4 0.2928 0.5285 0.7132 1
F F13 4 0.3498 0.0404 0.7205 1
F F14 4 0.4052 0.0836 0.9706 1
F F15 4 0.4069 0.7188 0.4107 1
F F16 4 0.4698 0.6155 0.0601 1
F F17 4 0.4700 0.2314 0.8487 1
] | 0.317 | 0.06 | 0.1505 | 0.0626 |
MP | K3ErSi2O7 | data_[K18Er6Si12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.9090]
_cell_length_b [9.9090]
_cell_length_c [14.4362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [K3ErSi2O7]
_chemical_formula_sum '[K18 Er6 Si12 O42]'
_cell_volume [1227.5489]
_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
[
K K0 12 0.0000 0.3321 0.0920 1
K K1 4 0.3333 0.6667 0.2500 1
K K2 2 0.0000 0.0000 0.0000 1
Er Er3 4 0.3333 0.6667 0.0000 1
Er Er4 2 0.0000 0.0000 0.2500 1
Si Si5 12 0.0000 0.3419 0.6425 1
O O6 24 0.1561 0.4781 0.5910 1
O O7 12 0.0000 0.1768 0.6486 1
O O8 6 0.0000 0.4094 0.7500 1
] | 3.737 | 0.0 | 0.6011 | 0.0 |
MP | PSe | data_[P16Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.3593]
_cell_length_b [7.4394]
_cell_length_c [12.7792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PSe]
_chemical_formula_sum '[P16 Se16]'
_cell_volume [1056.1849]
_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
[
P P0 4 0.1763 0.1948 0.5718 1
P P1 4 0.2388 0.5095 0.3315 1
P P2 4 0.3175 0.1312 0.1994 1
P P3 4 0.3267 0.6884 0.2538 1
Se Se4 4 0.0763 0.0993 0.6748 1
Se Se5 4 0.1841 0.5857 0.6994 1
Se Se6 4 0.2977 0.5432 0.0836 1
Se Se7 4 0.3786 0.2151 0.8727 1
] | 2.267 | 0.0 | 0.4832 | 0.0 |
MP | Y2TcPd | data_[Y4Tc2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tc 1.9000 1.3500 0.7417
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.7693]
_cell_length_b [11.6977]
_cell_length_c [16.5438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2TcPd]
_chemical_formula_sum '[Y4 Tc2 Pd2]'
_cell_volume [1890.6105]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2321 0.0000 0.0000 1
Tc Tc1 2 0.0000 0.0000 0.0000 1
Pd Pd2 2 0.0000 0.5000 0.5000 1
] | 0.249 | 2.833 | 0.1268 | 0.7712 |
MP | Li4Mn3O5F3 | data_[Li8Mn6O10F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.1442]
_cell_length_b [2.9330]
_cell_length_c [10.2413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.6861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn3O5F3]
_chemical_formula_sum '[Li8 Mn6 O10 F6]'
_cell_volume [303.8425]
_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 0.0052 0.0000 0.0028 1
Li Li1 2 0.0290 0.0000 0.5205 1
Li Li2 2 0.4865 0.0000 0.2386 1
Li Li3 2 0.4967 0.0000 0.7563 1
Mn Mn4 2 0.2442 0.5000 0.1230 1
Mn Mn5 2 0.2448 0.0000 0.8575 1
Mn Mn6 2 0.2466 0.0000 0.3867 1
O O7 2 0.1336 0.5000 0.7050 1
O O8 2 0.1399 0.0000 0.9655 1
O O9 2 0.1402 0.5000 0.1927 1
O O10 2 0.3453 0.5000 0.0350 1
O O11 2 0.3533 0.0000 0.2787 1
F F12 2 0.0913 0.0000 0.3961 1
F F13 2 0.3921 0.5000 0.5732 1
F F14 2 0.4015 0.0000 0.8433 1
] | 0.707 | 0.095 | 0.2559 | 0.0893 |
MP | Fe(BO2)2 | data_[Fe8B16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2377]
_cell_length_b [7.5347]
_cell_length_c [8.7207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe(BO2)2]
_chemical_formula_sum '[Fe8 B16 O32]'
_cell_volume [474.0070]
_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
[
Fe Fe0 4 0.0313 0.7292 0.6077 1
Fe Fe1 4 0.4772 0.7343 0.1385 1
B B2 4 0.1810 0.0718 0.6414 1
B B3 4 0.1985 0.5644 0.8592 1
B B4 4 0.2995 0.1023 0.1150 1
B B5 4 0.3206 0.5966 0.3780 1
O O6 4 0.0032 0.5195 0.8066 1
O O7 4 0.1692 0.2497 0.5716 1
O O8 4 0.2323 0.7480 0.7970 1
O O9 4 0.2362 0.5572 0.5250 1
O O10 4 0.2363 0.5672 0.0270 1
O O11 4 0.3140 0.0646 0.2826 1
O O12 4 0.3178 0.0580 0.7761 1
O O13 4 0.4855 0.1603 0.0774 1
] | 4.026 | 0.137 | 0.6193 | 0.1179 |
MP | Cs3CdH5 | data_[Cs12Cd4H20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.5766]
_cell_length_b [8.5766]
_cell_length_c [12.7416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Cs3CdH5]
_chemical_formula_sum '[Cs12 Cd4 H20]'
_cell_volume [937.2612]
_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 0.1819 0.3181 0.0000 1
Cs Cs1 4 0.0000 0.0000 0.2500 1
Cd Cd2 4 0.0000 0.5000 0.2500 1
H H3 16 0.1218 0.3782 0.3370 1
H H4 4 0.0000 0.0000 0.0000 1
] | 2.722 | 0.0 | 0.5253 | 0.0 |
MP | Gd3As5O12 | data_[Gd12As20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [10.7441]
_cell_length_b [10.7441]
_cell_length_c [10.7441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Gd3As5O12]
_chemical_formula_sum '[Gd12 As20 O48]'
_cell_volume [1240.2539]
_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
[
Gd Gd0 12 0.0000 0.2500 0.5000 1
As As1 12 0.0000 0.0000 0.2874 1
As As2 8 0.2479 0.7521 0.7521 1
O O3 24 0.0925 0.0925 0.6102 1
O O4 24 0.1416 0.1416 0.3333 1
] | 2.387 | 0.0 | 0.4949 | 0.0 |
MP | Ba2V4Cd3O15 | data_[Ba8V16Cd12O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3363]
_cell_length_b [10.1225]
_cell_length_c [19.9672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ba2V4Cd3O15]
_chemical_formula_sum '[Ba8 V16 Cd12 O60]'
_cell_volume [1482.7994]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0491 0.7540 0.2018 1
Ba Ba1 4 0.2336 0.6288 0.0019 1
V V2 4 0.0577 0.7186 0.8331 1
V V3 4 0.1471 0.4020 0.1354 1
V V4 4 0.1712 0.5644 0.3477 1
V V5 4 0.2302 0.9757 0.0068 1
Cd Cd6 4 0.0680 0.7424 0.5125 1
Cd Cd7 4 0.1283 0.0922 0.8326 1
Cd Cd8 4 0.1493 0.9028 0.6794 1
O O9 4 0.0170 0.2481 0.5896 1
O O10 4 0.0349 0.0702 0.1942 1
O O11 4 0.0607 0.8768 0.3239 1
O O12 4 0.0895 0.8727 0.0510 1
O O13 4 0.1087 0.0799 0.9477 1
O O14 4 0.1098 0.1260 0.7100 1
O O15 4 0.1307 0.1233 0.4612 1
O O16 4 0.1368 0.9284 0.5650 1
O O17 4 0.1384 0.8664 0.7982 1
O O18 4 0.1457 0.3495 0.0516 1
O O19 4 0.1617 0.6122 0.4290 1
O O20 4 0.1688 0.6779 0.6766 1
O O21 4 0.1692 0.3426 0.8061 1
O O22 4 0.2000 0.5664 0.1342 1
O O23 4 0.2446 0.3894 0.3463 1
] | 2.909 | 0.0 | 0.5409 | 0.0 |
MP | Lu2CdSe4 | data_[Lu16Cd8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.6429]
_cell_length_b [11.6429]
_cell_length_c [11.6429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Lu2CdSe4]
_chemical_formula_sum '[Lu16 Cd8 Se32]'
_cell_volume [1578.2804]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 16 0.1250 0.1250 0.1250 1
Cd Cd1 8 0.0000 0.0000 0.5000 1
Se Se2 32 0.1169 0.3831 0.6169 1
] | 0.703 | 0.003 | 0.255 | 0.0058 |
MP | CeSe2 | data_[Ce16Se32]
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 [Fddd]
_cell_length_a [7.9848]
_cell_length_b [16.0027]
_cell_length_c [24.7949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce16 Se32]'
_cell_volume [3168.2396]
_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
[
Ce Ce0 16 0.0000 0.0000 0.3129 1
Se Se1 16 0.0000 0.1879 0.0000 1
Se Se2 16 0.1250 0.1250 0.6250 1
] | 1.008 | 0.541 | 0.3163 | 0.3114 |
MP | KDy2Cl7 | data_[K4Dy8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9629]
_cell_length_b [12.6333]
_cell_length_c [13.4341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7328]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KDy2Cl7]
_chemical_formula_sum '[K4 Dy8 Cl28]'
_cell_volume [1181.6373]
_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 0.2586 0.2006 0.9633 1
Dy Dy1 4 0.2269 0.6592 0.2525 1
Dy Dy2 4 0.2751 0.5381 0.7624 1
Cl Cl3 4 0.0146 0.6793 0.8259 1
Cl Cl4 4 0.0347 0.0571 0.1304 1
Cl Cl5 4 0.0433 0.0878 0.3760 1
Cl Cl6 4 0.2462 0.6863 0.6104 1
Cl Cl7 4 0.4465 0.5254 0.3653 1
Cl Cl8 4 0.4778 0.5744 0.1229 1
Cl Cl9 4 0.4966 0.7034 0.8253 1
] | 4.673 | 0.0 | 0.6562 | 0.0 |
MP | Sr2LiBeB3O8 | data_[Sr8Li4Be4B12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6838]
_cell_length_b [6.5584]
_cell_length_c [13.0330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6502]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2LiBeB3O8]
_chemical_formula_sum '[Sr8 Li4 Be4 B12 O32]'
_cell_volume [711.1297]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0357 0.1108 0.6581 1
Sr Sr1 4 0.3570 0.2434 0.4275 1
Li Li2 4 0.3733 0.7310 0.8282 1
Be Be3 4 0.3242 0.0698 0.1554 1
B B4 4 0.0636 0.6520 0.6199 1
B B5 4 0.2615 0.7309 0.5142 1
B B6 4 0.4022 0.0512 0.7064 1
O O7 4 0.0569 0.2376 0.8475 1
O O8 4 0.1157 0.7318 0.0421 1
O O9 4 0.1404 0.0243 0.1600 1
O O10 4 0.2911 0.6424 0.9398 1
O O11 4 0.3065 0.5048 0.2689 1
O O12 4 0.3488 0.1935 0.6230 1
O O13 4 0.3603 0.5726 0.5604 1
O O14 4 0.4423 0.0234 0.2763 1
] | 4.937 | 0.0 | 0.67 | 0.0 |
MP | BP2Pb2O9 | data_[B4P8Pb8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6437]
_cell_length_b [8.3141]
_cell_length_c [16.7715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BP2Pb2O9]
_chemical_formula_sum '[B4 P8 Pb8 O36]'
_cell_volume [750.8523]
_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
[
B B0 4 0.4248 0.2477 0.2849 1
P P1 4 0.2860 0.5633 0.5833 1
P P2 4 0.3565 0.0453 0.6452 1
Pb Pb3 4 0.1672 0.6879 0.3667 1
Pb Pb4 4 0.1886 0.1819 0.4392 1
O O5 4 0.0767 0.0738 0.6043 1
O O6 4 0.0805 0.5482 0.6267 1
O O7 4 0.1830 0.1846 0.2761 1
O O8 4 0.2023 0.6955 0.5159 1
O O9 4 0.3632 0.0951 0.0516 1
O O10 4 0.3758 0.6210 0.1909 1
O O11 4 0.4636 0.1237 0.8500 1
O O12 4 0.4678 0.1836 0.7086 1
O O13 4 0.4958 0.5485 0.9179 1
] | 0.023 | 0.063 | 0.0205 | 0.0651 |
MP | Ag3Sn2(GeP2)3 | data_[Ag12Sn8Ge12P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [10.6264]
_cell_length_b [10.6264]
_cell_length_c [10.6264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Ag3Sn2(GeP2)3]
_chemical_formula_sum '[Ag12 Sn8 Ge12 P24]'
_cell_volume [1199.9500]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 12 0.0000 0.0000 0.1961 1
Sn Sn1 8 0.2058 0.7942 0.7942 1
Ge Ge2 12 0.0000 0.2500 0.5000 1
P P3 24 0.1254 0.1254 0.6348 1
] | 0.215 | 0.0 | 0.114 | 0.0 |
MP | LiMnAlO4 | data_[Li4Mn4Al4O16]
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
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [5.7484]
_cell_length_b [5.7484]
_cell_length_c [8.0522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiMnAlO4]
_chemical_formula_sum '[Li4 Mn4 Al4 O16]'
_cell_volume [266.0828]
_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 0.2275 0.0000 1
Mn Mn1 4 0.2338 0.5000 0.2500 1
Al Al2 4 0.2562 0.2562 0.6250 1
O O3 8 0.0073 0.2676 0.2600 1
O O4 8 0.2639 0.4885 0.0105 1
] | 1.632 | 0.062 | 0.4112 | 0.0643 |
MP | SrCr9Ga3O19 | data_[Sr2Cr18Ga6O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.9125]
_cell_length_b [5.9125]
_cell_length_c [23.0408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [SrCr9Ga3O19]
_chemical_formula_sum '[Sr2 Cr18 Ga6 O38]'
_cell_volume [697.5472]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3333 0.6667 0.7494 1
Cr Cr1 6 0.1677 0.3354 0.6081 1
Cr Cr2 6 0.1683 0.3367 0.8923 1
Cr Cr3 2 0.0000 0.0000 0.0001 1
Cr Cr4 2 0.3333 0.6667 0.1912 1
Cr Cr5 2 0.3333 0.6667 0.3088 1
Ga Ga6 2 0.0000 0.0000 0.2543 1
Ga Ga7 2 0.3333 0.6667 0.0279 1
Ga Ga8 2 0.3333 0.6667 0.4727 1
O O9 6 0.0142 0.5071 0.6515 1
O O10 6 0.0153 0.5077 0.8486 1
O O11 6 0.1571 0.3142 0.0527 1
O O12 6 0.1571 0.3142 0.4472 1
O O13 6 0.1816 0.8184 0.2503 1
O O14 2 0.0000 0.0000 0.1515 1
O O15 2 0.0000 0.0000 0.3479 1
O O16 2 0.3333 0.6667 0.5552 1
O O17 2 0.3333 0.6667 0.9448 1
] | 1.967 | 0.002 | 0.4515 | 0.0042 |
MP | LiCr2P3O13 | data_[Li4Cr8P12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1804]
_cell_length_b [21.6394]
_cell_length_c [8.5396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCr2P3O13]
_chemical_formula_sum '[Li4 Cr8 P12 O52]'
_cell_volume [920.3954]
_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 0.0151 0.6343 0.1948 1
Cr Cr1 4 0.2599 0.2072 0.0451 1
Cr Cr2 4 0.4440 0.5635 0.7172 1
P P3 4 0.0170 0.6002 0.7941 1
P P4 4 0.3572 0.7031 0.5827 1
P P5 4 0.4566 0.0827 0.3421 1
O O6 4 0.0489 0.7085 0.4460 1
O O7 4 0.0611 0.1642 0.7965 1
O O8 4 0.1413 0.5568 0.7251 1
O O9 4 0.1939 0.2250 0.4488 1
O O10 4 0.1976 0.0642 0.7097 1
O O11 4 0.2439 0.6141 0.0221 1
O O12 4 0.2836 0.5614 0.4869 1
O O13 4 0.3002 0.1239 0.1641 1
O O14 4 0.3334 0.0805 0.4521 1
O O15 4 0.4170 0.6868 0.4330 1
O O16 4 0.4507 0.6517 0.7367 1
O O17 4 0.4848 0.5206 0.2118 1
O O18 4 0.4998 0.7366 0.1890 1
] | 1.148 | 0.089 | 0.3406 | 0.0849 |
MP | Na3FeO4 | data_[Na6Fe2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.0705]
_cell_length_b [5.5293]
_cell_length_c [7.3112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na3FeO4]
_chemical_formula_sum '[Na6 Fe2 O8]'
_cell_volume [245.0961]
_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 0.1765 0.9803 0.9950 1
Na Na1 2 0.1780 0.9949 0.5094 1
Na Na2 2 0.3518 0.4817 0.7541 1
Fe Fe3 2 0.3196 0.4982 0.2508 1
O O4 2 0.1905 0.4170 0.4516 1
O O5 2 0.2010 0.3985 0.0408 1
O O6 2 0.3025 0.8102 0.2627 1
O O7 2 0.4071 0.9038 0.7627 1
] | 0.713 | 0.045 | 0.2572 | 0.0501 |
MP | Na3Mg2(MoO4)3 | data_[Na12Mg8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3855]
_cell_length_b [13.6157]
_cell_length_c [7.1917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3Mg2(MoO4)3]
_chemical_formula_sum '[Na12 Mg8 Mo12 O48]'
_cell_volume [1116.8204]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Na Na1 4 0.0000 0.2357 0.7500 1
Na Na2 4 0.0000 0.4711 0.2500 1
Mg Mg3 8 0.2127 0.3424 0.6259 1
Mo Mo4 8 0.2308 0.3905 0.1261 1
Mo Mo5 4 0.0000 0.2184 0.2500 1
O O6 8 0.0395 0.3024 0.4748 1
O O7 8 0.1108 0.1317 0.2266 1
O O8 8 0.1203 0.0838 0.8103 1
O O9 8 0.1539 0.4929 0.5951 1
O O10 8 0.1781 0.3282 0.8876 1
O O11 8 0.2230 0.3207 0.3377 1
] | 1.172 | 0.047 | 0.3445 | 0.0518 |
MP | CsSb | data_[Cs16Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.6261]
_cell_length_b [7.5434]
_cell_length_c [14.5625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4697]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsSb]
_chemical_formula_sum '[Cs16 Sb16]'
_cell_volume [1574.5254]
_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
[
Cs Cs0 4 0.1312 0.6190 0.6458 1
Cs Cs1 4 0.1437 0.1446 0.4590 1
Cs Cs2 4 0.3427 0.0890 0.8176 1
Cs Cs3 4 0.3912 0.6880 0.0284 1
Sb Sb4 4 0.0687 0.1338 0.6981 1
Sb Sb5 4 0.0894 0.6282 0.3535 1
Sb Sb6 4 0.4106 0.5748 0.7699 1
Sb Sb7 4 0.4309 0.1916 0.1333 1
] | 0.522 | 0.0 | 0.2109 | 0.0 |
MP | ZrI4 | data_[Zr4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6501]
_cell_length_b [8.7210]
_cell_length_c [27.5924]
_cell_angle_alpha [89.5824]
_cell_angle_beta [85.2741]
_cell_angle_gamma [87.4520]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZrI4]
_chemical_formula_sum '[Zr4 I16]'
_cell_volume [2072.3596]
_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 2 0.1246 0.8478 0.9410 1
Zr Zr1 2 0.3886 0.1375 0.8266 1
I I2 2 0.1054 0.3547 0.0621 1
I I3 2 0.1187 0.8877 0.0458 1
I I4 2 0.1289 0.9074 0.8376 1
I I5 2 0.1952 0.3171 0.7754 1
I I6 2 0.3479 0.1134 0.9311 1
I I7 2 0.3748 0.6469 0.9436 1
I I8 2 0.3890 0.6560 0.1617 1
I I9 2 0.4382 0.0773 0.2271 1
] | 2.076 | 0.048 | 0.4634 | 0.0526 |
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