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 | IF7 | data_[I4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P222_1]
_cell_length_a [7.5377]
_cell_length_b [7.8027]
_cell_length_c [7.5965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [17]
_chemical_formula_structural [IF7]
_chemical_formula_sum '[I4 F28]'
_cell_volume [446.7840]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
I I0 2 0.2657 0.0000 0.5000 1
I I1 2 0.2669 0.5000 0.0000 1
F F2 4 0.2034 0.2335 0.4866 1
F F3 4 0.2057 0.2665 0.0009 1
F F4 4 0.2432 0.4724 0.2413 1
F F5 4 0.2471 0.0441 0.7395 1
F F6 4 0.4679 0.1157 0.4128 1
F F7 4 0.4690 0.3815 0.9151 1
F F8 2 0.0164 0.0000 0.5000 1
F F9 2 0.0177 0.5000 0.0000 1
] | 1.732 | 0.047 | 0.4239 | 0.0518 |
MP | Na2CO3 | data_[Na8C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9684]
_cell_length_b [5.3272]
_cell_length_c [6.1654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6726]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2CO3]
_chemical_formula_sum '[Na8 C4 O12]'
_cell_volume [288.4693]
_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 0.1714 0.5000 0.7553 1
Na Na1 2 0.0000 0.0000 0.0000 1
Na Na2 2 0.0000 0.0000 0.5000 1
C C3 4 0.1634 0.5000 0.2481 1
O O4 8 0.0999 0.2888 0.2839 1
O O5 4 0.2097 0.0000 0.8237 1
] | 3.821 | 0.002 | 0.6065 | 0.0042 |
MP | Li2CrFe(PO4)2 | data_[Li4Cr2Fe2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7744]
_cell_length_b [5.9807]
_cell_length_c [10.7788]
_cell_angle_alpha [89.4597]
_cell_angle_beta [88.4959]
_cell_angle_gamma [89.6820]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2CrFe(PO4)2]
_chemical_formula_sum '[Li4 Cr2 Fe2 P4 O16]'
_cell_volume [307.6548]
_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 0.0000 0.0000 0.0000 1
Li Li1 1 0.0000 0.5000 0.0000 1
Li Li2 1 0.5000 0.0000 0.5000 1
Li Li3 1 0.5000 0.5000 0.5000 1
Cr Cr4 2 0.4906 0.2521 0.2249 1
Fe Fe5 2 0.0153 0.7527 0.2800 1
P P6 2 0.0787 0.2521 0.4120 1
P P7 2 0.4131 0.2525 0.9012 1
O O8 2 0.2107 0.4587 0.3389 1
O O9 2 0.2110 0.2491 0.5424 1
O O10 2 0.2154 0.0505 0.3369 1
O O11 2 0.2397 0.7492 0.5843 1
O O12 2 0.2644 0.7493 0.1032 1
O O13 2 0.2822 0.0494 0.8298 1
O O14 2 0.2843 0.2457 0.0344 1
O O15 2 0.2846 0.4651 0.8353 1
] | 2.506 | 0.02 | 0.5061 | 0.0264 |
MP | Sm(NO3)3 | data_[Sm16N48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1842]
_cell_length_b [16.6782]
_cell_length_c [12.8405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0177]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sm(NO3)3]
_chemical_formula_sum '[Sm16 N48 O144]'
_cell_volume [2727.0516]
_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
[
Sm Sm0 8 0.2285 0.0082 0.2553 1
Sm Sm1 4 0.0000 0.2789 0.2500 1
Sm Sm2 4 0.2500 0.2500 0.0000 1
N N3 8 0.0386 0.2171 0.0430 1
N N4 8 0.0659 0.4259 0.1416 1
N N5 8 0.1490 0.3929 0.8696 1
N N6 8 0.1527 0.0164 0.5220 1
N N7 8 0.1587 0.1606 0.7935 1
N N8 8 0.2049 0.1792 0.3224 1
O O9 8 0.0203 0.3921 0.3971 1
O O10 8 0.0475 0.2080 0.4342 1
O O11 8 0.0598 0.1893 0.9615 1
O O12 8 0.0937 0.0156 0.0750 1
O O13 8 0.0998 0.4842 0.0992 1
O O14 8 0.1012 0.3564 0.9271 1
O O15 8 0.1086 0.4449 0.8016 1
O O16 8 0.1108 0.2584 0.1099 1
O O17 8 0.1181 0.1186 0.7124 1
O O18 8 0.1215 0.1427 0.2669 1
O O19 8 0.1248 0.3986 0.2321 1
O O20 8 0.1287 0.0175 0.4213 1
O O21 8 0.1443 0.2343 0.7987 1
O O22 8 0.1991 0.2524 0.3412 1
O O23 8 0.2118 0.3608 0.6465 1
O O24 8 0.2199 0.1253 0.8761 1
O O25 8 0.2395 0.0462 0.5773 1
O O26 8 0.2475 0.3757 0.8806 1
] | 3.147 | 0.0 | 0.5596 | 0.0 |
MP | Rb4Sn(Te2O)2 | data_[Rb16Sn4Te16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
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 [18.7371]
_cell_length_b [7.6339]
_cell_length_c [15.2648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.6985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb4Sn(Te2O)2]
_chemical_formula_sum '[Rb16 Sn4 Te16 O8]'
_cell_volume [1750.6530]
_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 8 0.0871 0.2060 0.5045 1
Rb Rb1 8 0.2062 0.3901 0.8226 1
Sn Sn2 4 0.0000 0.1255 0.7500 1
Te Te3 8 0.0706 0.3139 0.9393 1
Te Te4 8 0.1365 0.0912 0.2736 1
O O5 8 0.1842 0.0681 0.7210 1
] | 1.173 | 0.203 | 0.3447 | 0.1577 |
MP | Sr3(AlP2)2 | data_[Sr12Al8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2295]
_cell_length_b [10.2176]
_cell_length_c [6.7063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1399]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr3(AlP2)2]
_chemical_formula_sum '[Sr12 Al8 P16]'
_cell_volume [906.3366]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1230 0.1304 0.0442 1
Sr Sr1 4 0.0000 0.4020 0.7500 1
Al Al2 8 0.2052 0.3768 0.4197 1
P P3 8 0.1180 0.1775 0.5237 1
P P4 8 0.1607 0.4206 0.0783 1
] | 1.337 | 0.0 | 0.3703 | 0.0 |
MP | MgH12SO9 | data_[Mg3H36S3O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.8423]
_cell_length_b [8.8423]
_cell_length_c [9.1639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MgH12SO9]
_chemical_formula_sum '[Mg3 H36 S3 O27]'
_cell_volume [620.5036]
_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
[
Mg Mg0 3 0.0000 0.0000 0.9909 1
H H1 9 0.0142 0.4156 0.7829 1
H H2 9 0.0228 0.1806 0.2430 1
H H3 9 0.0345 0.5530 0.4982 1
H H4 9 0.1246 0.7620 0.4953 1
S S5 3 0.0000 0.0000 0.4953 1
O O6 9 0.0038 0.8029 0.8711 1
O O7 9 0.0494 0.1789 0.4240 1
O O8 9 0.1427 0.4748 0.8036 1
] | 4.964 | 0.018 | 0.6713 | 0.0243 |
MP | KNb5Pb2O15 | data_[K4Nb20Pb8O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.9676]
_cell_length_b [18.0317]
_cell_length_c [18.8204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [KNb5Pb2O15]
_chemical_formula_sum '[K4 Nb20 Pb8 O60]'
_cell_volume [1346.4601]
_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 2 0.5000 0.0000 0.1700 1
K K1 2 0.5000 0.0000 0.8240 1
Nb Nb2 4 0.0000 0.1030 0.3207 1
Nb Nb3 4 0.0000 0.1073 0.6811 1
Nb Nb4 4 0.0000 0.1756 0.1090 1
Nb Nb5 4 0.0000 0.1847 0.8986 1
Nb Nb6 2 0.0000 0.0000 0.5003 1
Nb Nb7 2 0.0000 0.0000 0.9909 1
Pb Pb8 4 0.5000 0.1745 0.5430 1
Pb Pb9 4 0.5000 0.2467 0.2610 1
O O10 4 0.0000 0.0775 0.0671 1
O O11 4 0.0000 0.0793 0.4151 1
O O12 4 0.0000 0.0795 0.9129 1
O O13 4 0.0000 0.0814 0.5653 1
O O14 4 0.0000 0.1437 0.7736 1
O O15 4 0.0000 0.1447 0.2026 1
O O16 4 0.0000 0.2100 0.6290 1
O O17 4 0.0000 0.2168 0.3363 1
O O18 4 0.0000 0.2201 0.9907 1
O O19 4 0.5000 0.1112 0.6674 1
O O20 4 0.5000 0.1132 0.3033 1
O O21 4 0.5000 0.1896 0.8788 1
O O22 4 0.5000 0.1918 0.0988 1
O O23 2 0.0000 0.0000 0.2821 1
O O24 2 0.0000 0.0000 0.7041 1
O O25 2 0.5000 0.0000 0.4918 1
O O26 2 0.5000 0.0000 0.9877 1
] | 1.907 | 0.009 | 0.4447 | 0.014 |
MP | Ta2H4O7 | data_[Ta16H32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [9.5013]
_cell_length_b [11.4434]
_cell_length_c [11.1491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ta2H4O7]
_chemical_formula_sum '[Ta16 H32 O56]'
_cell_volume [1212.2024]
_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
[
Ta Ta0 16 0.1003 0.1413 0.0128 1
H H1 16 0.1208 0.2535 0.6402 1
H H2 8 0.0000 0.0000 0.2948 1
H H3 8 0.0000 0.0000 0.5894 1
O O4 16 0.0054 0.2415 0.1161 1
O O5 16 0.0085 0.1541 0.8585 1
O O6 8 0.0000 0.0000 0.0473 1
O O7 8 0.0000 0.0000 0.3825 1
O O8 8 0.0000 0.0000 0.6767 1
] | 3.587 | 0.123 | 0.5911 | 0.1087 |
MP | Cs2KGdCl6 | data_[Cs8K4Gd4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4041]
_cell_length_b [11.4041]
_cell_length_c [11.4041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KGdCl6]
_chemical_formula_sum '[Cs8 K4 Gd4 Cl24]'
_cell_volume [1483.1283]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Gd Gd2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2342 1
] | 3.219 | 0.0 | 0.565 | 0.0 |
MP | CdCu2Sn3S8 | data_[Cd3Cu6Sn9S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5053]
_cell_length_b [7.5053]
_cell_length_c [18.4099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CdCu2Sn3S8]
_chemical_formula_sum '[Cd3 Cu6 Sn9 S24]'
_cell_volume [898.0888]
_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
[
Cd Cd0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 6 0.0000 0.0000 0.1172 1
Sn Sn2 9 0.0000 0.5000 0.0000 1
S S3 18 0.0067 0.5034 0.2542 1
S S4 6 0.0000 0.0000 0.2495 1
] | 0.187 | 0.018 | 0.103 | 0.0243 |
MP | FeH8(BrO2)2 | data_[Fe2H16Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1390]
_cell_length_b [7.6529]
_cell_length_c [8.7939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH8(BrO2)2]
_chemical_formula_sum '[Fe2 H16 Br4 O8]'
_cell_volume [385.1385]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0911 0.5745 0.2123 1
H H2 4 0.1087 0.5680 0.8367 1
H H3 4 0.3671 0.2059 0.9953 1
H H4 4 0.3774 0.2007 0.1755 1
Br Br5 4 0.3115 0.7296 0.0789 1
O O6 4 0.0093 0.0047 0.2451 1
O O7 4 0.2681 0.1899 0.0613 1
] | 1.704 | 0.0 | 0.4204 | 0.0 |
MP | Li2Mn3SnO8 | data_[Li8Mn12Sn4O32]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [8.7263]
_cell_length_b [8.7263]
_cell_length_c [8.3477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Li2Mn3SnO8]
_chemical_formula_sum '[Li8 Mn12 Sn4 O32]'
_cell_volume [635.6580]
_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 0.0009 0.2463 0.8752 1
Mn Mn1 8 0.1225 0.6267 0.0083 1
Mn Mn2 4 0.1283 0.1283 0.5000 1
Sn Sn3 4 0.1253 0.8747 0.7500 1
O O4 8 0.0966 0.8720 0.9971 1
O O5 8 0.1145 0.3547 0.4906 1
O O6 8 0.1181 0.1402 0.2681 1
O O7 8 0.1203 0.6350 0.7744 1
] | 0.655 | 0.023 | 0.2439 | 0.0295 |
MP | Tl2O | data_[Tl12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6244]
_cell_length_b [3.6244]
_cell_length_c [39.5189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tl2O]
_chemical_formula_sum '[Tl12 O6]'
_cell_volume [449.5834]
_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
[
Tl Tl0 6 0.0000 0.0000 0.1215 1
Tl Tl1 6 0.0000 0.0000 0.2883 1
O O2 6 0.0000 0.0000 0.4168 1
] | 0.572 | 0.0 | 0.2238 | 0.0 |
MP | Na3Ga(PO4)2 | data_[Na12Ga4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9807]
_cell_length_b [9.0090]
_cell_length_c [9.3755]
_cell_angle_alpha [89.2414]
_cell_angle_beta [70.9480]
_cell_angle_gamma [87.7513]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3Ga(PO4)2]
_chemical_formula_sum '[Na12 Ga4 P8 O32]'
_cell_volume [716.4398]
_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 2 0.0495 0.5821 0.8172 1
Na Na1 2 0.0734 0.1636 0.8918 1
Na Na2 2 0.1008 0.7006 0.4122 1
Na Na3 2 0.3080 0.9079 0.0691 1
Na Na4 2 0.3451 0.2499 0.1292 1
Na Na5 2 0.3507 0.7611 0.6773 1
Ga Ga6 2 0.2520 0.0799 0.5111 1
Ga Ga7 2 0.4791 0.5816 0.2457 1
P P8 2 0.0306 0.0915 0.2895 1
P P9 2 0.2783 0.5908 0.0161 1
P P10 2 0.2848 0.4137 0.5464 1
P P11 2 0.4656 0.0738 0.7340 1
O O12 2 0.0380 0.0646 0.6431 1
O O13 2 0.0954 0.0743 0.1168 1
O O14 2 0.0959 0.7847 0.6528 1
O O15 2 0.1109 0.3953 0.6340 1
O O16 2 0.1722 0.7069 0.9696 1
O O17 2 0.1763 0.1219 0.3409 1
O O18 2 0.2089 0.4370 0.0454 1
O O19 2 0.3023 0.5261 0.4126 1
O O20 2 0.3126 0.6562 0.1567 1
O O21 2 0.3163 0.0333 0.6944 1
O O22 2 0.3663 0.2612 0.4766 1
O O23 2 0.3684 0.4813 0.6505 1
O O24 2 0.3857 0.9152 0.4111 1
O O25 2 0.4309 0.2302 0.8108 1
O O26 2 0.4459 0.5827 0.8853 1
O O27 2 0.4931 0.9582 0.8442 1
] | 4.183 | 0.0 | 0.6288 | 0.0 |
MP | Sr(CO2)2 | data_[Sr4C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0410]
_cell_length_b [6.8371]
_cell_length_c [11.5392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Sr(CO2)2]
_chemical_formula_sum '[Sr4 C8 O16]'
_cell_volume [397.7116]
_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 0.0079 0.9945 0.0704 1
C C1 4 0.1716 0.6162 0.6946 1
C C2 4 0.1789 0.5798 0.1696 1
O O3 4 0.1068 0.6816 0.2549 1
O O4 4 0.1186 0.7203 0.6049 1
O O5 4 0.1216 0.6527 0.7987 1
O O6 4 0.1371 0.6269 0.0636 1
] | 3.079 | 0.159 | 0.5544 | 0.1317 |
MP | Li2MgGeO4 | data_[Li8Mg4Ge4O16]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.0731]
_cell_length_b [5.1744]
_cell_length_c [6.4753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2MgGeO4]
_chemical_formula_sum '[Li8 Mg4 Ge4 O16]'
_cell_volume [371.0119]
_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 0.0749 0.3063 0.2536 1
Li Li1 4 0.1641 0.6857 0.5014 1
Mg Mg2 4 0.1679 0.6840 0.9966 1
Ge Ge3 4 0.0847 0.1836 0.7492 1
O O4 4 0.0663 0.7052 0.2467 1
O O5 4 0.0896 0.8382 0.7539 1
O O6 4 0.1614 0.2975 0.9736 1
O O7 4 0.1628 0.2932 0.5250 1
] | 3.888 | 0.003 | 0.6108 | 0.0058 |
MP | Li6Ti2O7 | data_[Li24Ti8O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0739]
_cell_length_b [5.7975]
_cell_length_c [9.7888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li6Ti2O7]
_chemical_formula_sum '[Li24 Ti8 O28]'
_cell_volume [560.6544]
_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 0.0643 0.1428 0.0967 1
Li Li1 8 0.0709 0.4001 0.6104 1
Li Li2 8 0.2041 0.1258 0.8868 1
Ti Ti3 8 0.1840 0.3876 0.3691 1
O O4 8 0.1219 0.3827 0.9729 1
O O5 8 0.1365 0.1352 0.5022 1
O O6 8 0.2483 0.1068 0.2495 1
O O7 4 0.0000 0.3462 0.2500 1
] | 2.975 | 0.011 | 0.5462 | 0.0164 |
MP | Fe4O3F5 | data_[Fe8O6F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7805]
_cell_length_b [7.8392]
_cell_length_c [7.8589]
_cell_angle_alpha [104.7072]
_cell_angle_beta [90.6194]
_cell_angle_gamma [90.6011]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe4O3F5]
_chemical_formula_sum '[Fe8 O6 F10]'
_cell_volume [284.8208]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0092 0.0057 0.0057 1
Fe Fe1 1 0.0130 0.5049 0.5049 1
Fe Fe2 1 0.4607 0.6339 0.8839 1
Fe Fe3 1 0.4949 0.8662 0.6152 1
Fe Fe4 1 0.5299 0.1464 0.3967 1
Fe Fe5 1 0.5617 0.3775 0.1296 1
Fe Fe6 1 0.9556 0.2371 0.7567 1
Fe Fe7 1 0.9879 0.7356 0.2172 1
O O8 1 0.1934 0.7797 0.0295 1
O O9 1 0.3192 0.6578 0.6536 1
O O10 1 0.6852 0.5983 0.0886 1
O O11 1 0.6878 0.0866 0.5970 1
O O12 1 0.7034 0.3517 0.3554 1
O O13 1 0.8042 0.2211 0.9713 1
F F14 1 0.1962 0.2621 0.5375 1
F F15 1 0.2030 0.5318 0.2621 1
F F16 1 0.2055 0.0270 0.7650 1
F F17 1 0.2926 0.9014 0.3975 1
F F18 1 0.2947 0.3944 0.8961 1
F F19 1 0.3144 0.1616 0.1664 1
F F20 1 0.6990 0.8466 0.8426 1
F F21 1 0.7867 0.9721 0.2342 1
F F22 1 0.7973 0.4655 0.7342 1
F F23 1 0.8044 0.7349 0.4590 1
] | 1.29 | 0.095 | 0.3632 | 0.0893 |
MP | Sc2PbS4 | data_[Sc8Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7716]
_cell_length_b [3.7812]
_cell_length_c [13.7715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sc2PbS4]
_chemical_formula_sum '[Sc8 Pb4 S16]'
_cell_volume [612.9757]
_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
[
Sc Sc0 4 0.0575 0.7500 0.8892 1
Sc Sc1 4 0.0818 0.7500 0.4030 1
Pb Pb2 4 0.2398 0.7500 0.6705 1
S S3 4 0.0308 0.2500 0.2844 1
S S4 4 0.0866 0.7500 0.0731 1
S S5 4 0.1214 0.2500 0.5283 1
S S6 4 0.2034 0.2500 0.8419 1
] | 1.669 | 0.008 | 0.416 | 0.0128 |
MP | InTeBrO3 | data_[In4Te4Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7973]
_cell_length_b [7.0452]
_cell_length_c [7.3018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InTeBrO3]
_chemical_formula_sum '[In4 Te4 Br4 O12]'
_cell_volume [440.9294]
_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
[
In In0 4 0.3285 0.7495 0.7030 1
Te Te1 4 0.3066 0.2234 0.4473 1
Br Br2 4 0.0912 0.7054 0.3875 1
O O3 4 0.3210 0.0534 0.6548 1
O O4 4 0.3248 0.0547 0.2475 1
O O5 4 0.4708 0.7179 0.4916 1
] | 2.901 | 0.018 | 0.5403 | 0.0243 |
MP | CaSmCoO4 | data_[Ca4Sm4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.2729]
_cell_length_b [12.0180]
_cell_length_c [5.4746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CaSmCoO4]
_chemical_formula_sum '[Ca4 Sm4 Co4 O16]'
_cell_volume [346.9258]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.1060 0.5140 1
Sm Sm1 4 0.0000 0.3883 0.4805 1
Co Co2 4 0.0000 0.2488 0.9994 1
O O3 8 0.2494 0.2652 0.7490 1
O O4 4 0.0000 0.0812 0.9542 1
O O5 4 0.0000 0.4247 0.0538 1
] | 1.04 | 0.051 | 0.3221 | 0.0552 |
MP | LiMnF5 | data_[Li4Mn4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6147]
_cell_length_b [7.0981]
_cell_length_c [6.8645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMnF5]
_chemical_formula_sum '[Li4 Mn4 F20]'
_cell_volume [371.0264]
_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 0.0170 0.7500 0.2487 1
Mn Mn1 4 0.1195 0.2500 0.2530 1
F F2 8 0.1224 0.5061 0.2539 1
F F3 4 0.1155 0.2500 0.9881 1
F F4 4 0.1249 0.2500 0.5184 1
F F5 4 0.1291 0.7500 0.7415 1
] | 0.675 | 0.021 | 0.2486 | 0.0275 |
MP | NdTa3O9 | data_[Nd2Ta6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4398]
_cell_length_b [7.6130]
_cell_length_c [8.3087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdTa3O9]
_chemical_formula_sum '[Nd2 Ta6 O18]'
_cell_volume [343.7754]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0345 0.2500 0.4345 1
Ta Ta1 4 0.4732 0.0068 0.6983 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1549 0.5570 0.7874 1
O O4 4 0.2648 0.5379 0.4673 1
O O5 4 0.3181 0.5470 0.1225 1
O O6 2 0.0835 0.2500 0.9824 1
O O7 2 0.3521 0.2500 0.6610 1
O O8 2 0.4394 0.2500 0.3133 1
] | 3.213 | 0.0 | 0.5646 | 0.0 |
MP | Na4AlP2HO9 | data_[Na32Al8P16H8O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [15.4679]
_cell_length_b [14.8686]
_cell_length_c [7.0074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Na4AlP2HO9]
_chemical_formula_sum '[Na32 Al8 P16 H8 O72]'
_cell_volume [1611.6062]
_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 0.2548 0.0170 0.5201 1
Na Na1 4 0.0084 0.7500 0.0000 1
Na Na2 4 0.1311 0.6104 0.7500 1
Na Na3 4 0.2220 0.2500 0.0000 1
Na Na4 4 0.2558 0.7500 0.0000 1
Na Na5 4 0.3747 0.1329 0.2500 1
Na Na6 4 0.4720 0.7500 0.0000 1
Al Al7 4 0.0000 0.0000 0.0000 1
Al Al8 4 0.5000 0.0000 0.0000 1
P P9 4 0.1249 0.6299 0.2500 1
P P10 4 0.1287 0.1205 0.2500 1
P P11 4 0.3669 0.6202 0.7500 1
P P12 4 0.3796 0.1357 0.7500 1
H H13 4 0.0662 0.0800 0.7500 1
H H14 4 0.4460 0.5875 0.2500 1
O O15 8 0.0724 0.6022 0.0667 1
O O16 8 0.1028 0.0647 0.0689 1
O O17 8 0.4039 0.0801 0.5664 1
O O18 8 0.4172 0.5894 0.5679 1
O O19 4 0.0105 0.0494 0.7500 1
O O20 4 0.0893 0.2156 0.2500 1
O O21 4 0.1327 0.7341 0.2500 1
O O22 4 0.2147 0.5863 0.2500 1
O O23 4 0.2286 0.1295 0.2500 1
O O24 4 0.2750 0.5791 0.7500 1
O O25 4 0.2798 0.1470 0.7500 1
O O26 4 0.3608 0.7241 0.7500 1
O O27 4 0.4268 0.2267 0.7500 1
O O28 4 0.4981 0.5509 0.2500 1
] | 4.69 | 0.0 | 0.6571 | 0.0 |
MP | Fe2C9O7F4 | data_[Fe8C36O28F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0093]
_cell_length_b [11.2036]
_cell_length_c [12.4338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Fe2C9O7F4]
_chemical_formula_sum '[Fe8 C36 O28 F16]'
_cell_volume [1255.0248]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1491 0.2500 0.5706 1
Fe Fe1 4 0.1709 0.7500 0.9174 1
C C2 8 0.0394 0.6281 0.9023 1
C C3 8 0.1619 0.1334 0.4486 1
C C4 8 0.1630 0.1296 0.6684 1
C C5 4 0.0507 0.7500 0.4360 1
C C6 4 0.1257 0.7500 0.0722 1
C C7 4 0.2220 0.7500 0.7776 1
O O8 8 0.0426 0.0501 0.1100 1
O O9 8 0.1738 0.0537 0.7307 1
O O10 4 0.0285 0.7500 0.1354 1
O O11 4 0.1789 0.7500 0.4381 1
O O12 4 0.2474 0.2500 0.1875 1
F F13 8 0.0476 0.1251 0.3761 1
F F14 8 0.1975 0.0170 0.4707 1
] | 2.433 | 0.755 | 0.4993 | 0.3843 |
MP | Bi(C2N3)3 | data_[Bi4C24N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.7119]
_cell_length_b [12.2483]
_cell_length_c [11.0192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Bi(C2N3)3]
_chemical_formula_sum '[Bi4 C24 N36]'
_cell_volume [1040.8528]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0000 0.2862 0.2500 1
C C1 16 0.1491 0.1438 0.5668 1
C C2 8 0.1483 0.4032 0.7500 1
N N3 16 0.2077 0.3628 0.1039 1
N N4 8 0.0000 0.1519 0.5144 1
N N5 8 0.2099 0.1331 0.2500 1
N N6 4 0.0000 0.4522 0.7500 1
] | 3.34 | 0.19 | 0.5739 | 0.1503 |
MP | Al8SiO14 | data_[Al16Si2O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [2.9663]
_cell_length_b [7.7957]
_cell_length_c [23.3077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Al8SiO14]
_chemical_formula_sum '[Al16 Si2 O28]'
_cell_volume [538.9819]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.2523 0.0029 1
Al Al1 2 0.0000 0.2538 0.6688 1
Al Al2 2 0.0000 0.2553 0.3260 1
Al Al3 2 0.5000 0.0326 0.0903 1
Al Al4 2 0.5000 0.0740 0.2153 1
Al Al5 2 0.5000 0.4099 0.1156 1
Al Al6 2 0.5000 0.4147 0.7822 1
Al Al7 2 0.5000 0.4827 0.9111 1
Si Si8 2 0.5000 0.1088 0.8862 1
O O9 2 0.0000 0.0114 0.8691 1
O O10 2 0.0000 0.0442 0.7145 1
O O11 2 0.0000 0.0580 0.0500 1
O O12 2 0.0000 0.4372 0.9474 1
O O13 2 0.0000 0.4708 0.2928 1
O O14 2 0.0000 0.4764 0.6302 1
O O15 2 0.5000 0.1483 0.9542 1
O O16 2 0.5000 0.1649 0.6254 1
O O17 2 0.5000 0.1765 0.2833 1
O O18 2 0.5000 0.1971 0.1487 1
O O19 2 0.5000 0.2979 0.8528 1
O O20 2 0.5000 0.3193 0.3760 1
O O21 2 0.5000 0.3286 0.7153 1
O O22 2 0.5000 0.3411 0.0421 1
] | 3.176 | 0.079 | 0.5618 | 0.0775 |
MP | Ba(AlS2)2 | data_[Ba12Al24S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.7968]
_cell_length_b [12.7968]
_cell_length_c [12.7968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ba(AlS2)2]
_chemical_formula_sum '[Ba12 Al24 S48]'
_cell_volume [2095.5835]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1272 0.6272 0.8728 1
Ba Ba1 4 0.0000 0.0000 0.0000 1
Al Al2 24 0.1265 0.1960 0.3566 1
S S3 24 0.0252 0.0792 0.2721 1
S S4 24 0.1287 0.1402 0.7910 1
] | 3.655 | 0.0 | 0.5957 | 0.0 |
MP | K3PSe4 | data_[K12P4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5378]
_cell_length_b [11.0472]
_cell_length_c [9.8684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3PSe4]
_chemical_formula_sum '[K12 P4 Se16]'
_cell_volume [1039.7900]
_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 0.0594 0.0459 0.8029 1
K K1 4 0.1385 0.7500 0.5824 1
P P2 4 0.2243 0.7500 0.0221 1
Se Se3 8 0.1567 0.0827 0.4675 1
Se Se4 4 0.0176 0.7500 0.9128 1
Se Se5 4 0.1876 0.7500 0.2452 1
] | 1.686 | 0.0 | 0.4181 | 0.0 |
MP | K2CrH2F8 | data_[K4Cr2H4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3486]
_cell_length_b [8.1012]
_cell_length_c [8.4266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2CrH2F8]
_chemical_formula_sum '[K4 Cr2 H4 F16]'
_cell_volume [364.7250]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0661 0.6869 0.2814 1
Cr Cr1 2 0.5000 0.0000 0.5000 1
H H2 4 0.3782 0.1594 0.9500 1
F F3 4 0.2065 0.0700 0.5810 1
F F4 4 0.2192 0.0984 0.9403 1
F F5 4 0.3494 0.5053 0.7994 1
F F6 4 0.4055 0.7277 0.0330 1
] | 2.032 | 0.0 | 0.4587 | 0.0 |
MP | Tm(ClO4)3 | data_[Tm6Cl18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.2034]
_cell_length_b [8.2034]
_cell_length_c [24.3319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Tm(ClO4)3]
_chemical_formula_sum '[Tm6 Cl18 O72]'
_cell_volume [1418.0440]
_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
[
Tm Tm0 6 0.0000 0.0000 0.0588 1
Cl Cl1 18 0.0115 0.3679 0.3336 1
O O2 18 0.0092 0.4667 0.3841 1
O O3 18 0.0676 0.5090 0.0074 1
O O4 18 0.0787 0.8426 0.1228 1
O O5 18 0.0888 0.2320 0.9867 1
] | 5.772 | 0.0 | 0.7093 | 0.0 |
MP | KFe4(SiO4)3 | data_[K1Fe4Si3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3972]
_cell_length_b [5.3985]
_cell_length_c [10.5557]
_cell_angle_alpha [94.8090]
_cell_angle_beta [95.7779]
_cell_angle_gamma [119.8487]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KFe4(SiO4)3]
_chemical_formula_sum '[K1 Fe4 Si3 O12]'
_cell_volume [262.1901]
_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 0.4932 0.4910 0.9777 1
Fe Fe1 1 0.0935 0.7592 0.7758 1
Fe Fe2 1 0.3491 0.6562 0.5043 1
Fe Fe3 1 0.6564 0.3479 0.4988 1
Fe Fe4 1 0.9954 0.9959 0.5015 1
Si Si5 1 0.2477 0.9081 0.2286 1
Si Si6 1 0.7564 0.0981 0.7809 1
Si Si7 1 0.9071 0.2439 0.2280 1
O O8 1 0.0220 0.0503 0.8308 1
O O9 1 0.0406 0.6739 0.5927 1
O O10 1 0.0560 0.0556 0.1782 1
O O11 1 0.0584 0.5566 0.1712 1
O O12 1 0.3190 0.9583 0.3856 1
O O13 1 0.3662 0.3601 0.5901 1
O O14 1 0.4755 0.8784 0.8417 1
O O15 1 0.5549 0.0589 0.1684 1
O O16 1 0.6256 0.6340 0.4033 1
O O17 1 0.6831 0.0418 0.6175 1
O O18 1 0.8490 0.4267 0.8401 1
O O19 1 0.9512 0.3051 0.3848 1
] | 1.924 | 0.032 | 0.4466 | 0.0383 |
MP | K2TiOF4 | data_[K32Ti16O16F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [20.4112]
_cell_length_b [13.1192]
_cell_length_c [7.4916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [K2TiOF4]
_chemical_formula_sum '[K32 Ti16 O16 F64]'
_cell_volume [2006.0831]
_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
[
K K0 4 0.0054 0.9838 0.1569 1
K K1 4 0.0067 0.4839 0.6722 1
K K2 4 0.0813 0.2363 0.0224 1
K K3 4 0.0833 0.7325 0.8086 1
K K4 4 0.1649 0.4585 0.2992 1
K K5 4 0.1670 0.9536 0.5322 1
K K6 4 0.2489 0.1719 0.1670 1
K K7 4 0.2494 0.7057 0.1678 1
Ti Ti8 4 0.0752 0.7547 0.3043 1
Ti Ti9 4 0.0762 0.2554 0.5214 1
Ti Ti10 4 0.1728 0.9365 0.0285 1
Ti Ti11 4 0.1740 0.4355 0.8017 1
O O12 4 0.0018 0.2500 0.6673 1
O O13 4 0.1221 0.8448 0.1590 1
O O14 4 0.1255 0.3440 0.6655 1
O O15 4 0.2483 0.9277 0.1690 1
F F16 4 0.0309 0.1678 0.3460 1
F F17 4 0.0334 0.6638 0.4814 1
F F18 4 0.0393 0.3723 0.3859 1
F F19 4 0.0398 0.8697 0.4463 1
F F20 4 0.0990 0.4497 0.9685 1
F F21 4 0.0999 0.9513 0.8553 1
F F22 4 0.1120 0.6383 0.1907 1
F F23 4 0.1151 0.1371 0.6226 1
F F24 4 0.1375 0.0514 0.1538 1
F F25 4 0.1403 0.5506 0.6736 1
F F26 4 0.1475 0.2586 0.3427 1
F F27 4 0.1496 0.7543 0.4743 1
F F28 4 0.2037 0.3287 0.9648 1
F F29 4 0.2039 0.8294 0.8670 1
F F30 4 0.2189 0.5383 0.9609 1
F F31 4 0.2199 0.0392 0.8743 1
] | 3.032 | 0.0 | 0.5507 | 0.0 |
MP | Na5Al3F14 | data_[Na10Al6F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P4/mnc]
_cell_length_a [7.1176]
_cell_length_b [7.1176]
_cell_length_c [10.5616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Na5Al3F14]
_chemical_formula_sum '[Na10 Al6 F28]'
_cell_volume [535.0537]
_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 8 0.2248 0.2752 0.2500 1
Na Na1 2 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.5000 0.0000 1
Al Al3 2 0.0000 0.0000 0.0000 1
F F4 16 0.0348 0.6800 0.3799 1
F F5 8 0.0634 0.2479 0.0000 1
F F6 4 0.0000 0.0000 0.1715 1
] | 6.665 | 0.0 | 0.7458 | 0.0 |
MP | K2OsO5 | data_[K12Os6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [10.9203]
_cell_length_b [10.9203]
_cell_length_c [8.2981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [K2OsO5]
_chemical_formula_sum '[K12 Os6 O30]'
_cell_volume [856.9983]
_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 3 0.0310 0.6644 0.0000 1
K K1 3 0.3365 0.0384 0.5000 1
K K2 2 0.0000 0.0000 0.2419 1
K K3 2 0.3333 0.6667 0.2585 1
K K4 2 0.6667 0.3333 0.7531 1
Os Os5 3 0.0299 0.6541 0.5000 1
Os Os6 3 0.3329 0.0321 0.0000 1
O O7 6 0.0446 0.5819 0.3119 1
O O8 6 0.3314 0.1175 0.1841 1
O O9 3 0.0024 0.8032 0.5000 1
O O10 3 0.0637 0.2023 0.0000 1
O O11 3 0.1328 0.4649 0.0000 1
O O12 3 0.2225 0.7679 0.5000 1
O O13 3 0.4750 0.3155 0.5000 1
O O14 3 0.5258 0.1318 0.0000 1
] | 1.662 | 0.0 | 0.4151 | 0.0 |
MP | K3Na2LiTeO6 | data_[K12Na8Li4Te4O24]
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
Li 0.9800 1.4500 0.9000
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.4066]
_cell_length_b [12.0468]
_cell_length_c [6.8872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K3Na2LiTeO6]
_chemical_formula_sum '[K12 Na8 Li4 Te4 O24]'
_cell_volume [778.7984]
_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 0.0610 0.0469 0.9262 1
K K1 4 0.2429 0.4602 0.7457 1
K K2 4 0.3919 0.0093 0.2604 1
Na Na3 4 0.1448 0.2843 0.0955 1
Na Na4 4 0.3419 0.2682 0.3982 1
Li Li5 4 0.2518 0.2221 0.7492 1
Te Te6 4 0.0001 0.2430 0.5000 1
O O7 4 0.0559 0.2896 0.7730 1
O O8 4 0.1126 0.3676 0.4026 1
O O9 4 0.1748 0.1472 0.5142 1
O O10 4 0.3258 0.1620 0.9962 1
O O11 4 0.3866 0.3795 0.1001 1
O O12 4 0.4433 0.3008 0.7265 1
] | 2.455 | 0.0 | 0.5014 | 0.0 |
MP | SrTeO3 | data_[Sr48Te48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [28.5618]
_cell_length_b [5.9937]
_cell_length_c [28.9706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrTeO3]
_chemical_formula_sum '[Sr48 Te48 O144]'
_cell_volume [4524.6071]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0589 0.2147 0.5550 1
Sr Sr1 8 0.0698 0.2622 0.6975 1
Sr Sr2 8 0.1462 0.7232 0.6372 1
Sr Sr3 8 0.1632 0.2515 0.2892 1
Sr Sr4 8 0.2013 0.7497 0.0764 1
Sr Sr5 4 0.0000 0.2161 0.2500 1
Sr Sr6 4 0.2500 0.2500 0.0000 1
Te Te7 8 0.0098 0.2662 0.1157 1
Te Te8 8 0.0843 0.2232 0.8269 1
Te Te9 8 0.1020 0.2398 0.9996 1
Te Te10 8 0.1547 0.2489 0.4264 1
Te Te11 8 0.1959 0.2323 0.7072 1
Te Te12 8 0.2246 0.7594 0.3607 1
O O13 8 0.0159 0.1417 0.8142 1
O O14 8 0.0239 0.3396 0.1826 1
O O15 8 0.0324 0.1966 0.9913 1
O O16 8 0.0539 0.0217 0.1239 1
O O17 8 0.0571 0.4820 0.1106 1
O O18 8 0.0811 0.4885 0.7882 1
O O19 8 0.0939 0.0219 0.7816 1
O O20 8 0.1152 0.4855 0.5350 1
O O21 8 0.1285 0.9522 0.5563 1
O O22 8 0.1558 0.2809 0.6373 1
O O23 8 0.1588 0.0179 0.2144 1
O O24 8 0.1589 0.4569 0.7257 1
O O25 8 0.1706 0.4536 0.9455 1
O O26 8 0.1936 0.0994 0.4877 1
O O27 8 0.1939 0.7955 0.8878 1
O O28 8 0.2276 0.6862 0.5741 1
O O29 8 0.2457 0.0201 0.8266 1
O O30 8 0.2463 0.0094 0.1555 1
] | 3.373 | 0.004 | 0.5763 | 0.0073 |
MP | FeAsO4 | data_[Fe12As12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [10.9823]
_cell_length_b [13.7385]
_cell_length_c [6.6317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [FeAsO4]
_chemical_formula_sum '[Fe12 As12 O48]'
_cell_volume [1000.5886]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.2500 0.1360 0.2500 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
As As2 8 0.2500 0.0733 0.7500 1
As As3 4 0.0000 0.2500 0.4292 1
O O4 16 0.1358 0.4840 0.2902 1
O O5 16 0.2180 0.1405 0.9559 1
O O6 8 0.0000 0.1441 0.5620 1
O O7 8 0.1283 0.2500 0.2733 1
] | 1.3 | 0.022 | 0.3647 | 0.0285 |
MP | Th2N2O | data_[Th2N2O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9546]
_cell_length_b [3.9546]
_cell_length_c [6.0005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Th2N2O]
_chemical_formula_sum '[Th2 N2 O1]'
_cell_volume [81.2701]
_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
[
Th Th0 2 0.3333 0.6667 0.2535 1
N N1 2 0.3333 0.6667 0.6509 1
O O2 1 0.0000 0.0000 0.0000 1
] | 1.972 | 0.02 | 0.452 | 0.0264 |
MP | Mg30VCoO32 | data_[Mg30V1Co1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5147]
_cell_length_b [8.5147]
_cell_length_c [8.5357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30VCoO32]
_chemical_formula_sum '[Mg30 V1 Co1 O32]'
_cell_volume [618.8390]
_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 0.2497 0.2495 1
Mg Mg1 8 0.2499 0.5000 0.2500 1
Mg Mg2 4 0.2502 0.2502 0.5000 1
Mg Mg3 4 0.2502 0.2502 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 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
V V8 1 0.0000 0.0000 0.5000 1
Co Co9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2497 0.2497 0.2495 1
O O11 4 0.0000 0.2517 0.0000 1
O O12 4 0.0000 0.2552 0.5000 1
O O13 4 0.0000 0.5000 0.2497 1
O O14 4 0.2502 0.5000 0.0000 1
O O15 4 0.2505 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2487 1
O O17 2 0.5000 0.5000 0.2499 1
] | 0.989 | 0.021 | 0.3129 | 0.0275 |
MP | LiMn(PO3)3 | data_[Li4Mn4P12O36]
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 [Pbcm]
_cell_length_a [5.1922]
_cell_length_b [12.1791]
_cell_length_c [11.8236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [LiMn(PO3)3]
_chemical_formula_sum '[Li4 Mn4 P12 O36]'
_cell_volume [747.6831]
_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
Mn Mn1 4 0.0206 0.0783 0.7500 1
P P2 8 0.4859 0.0710 0.1342 1
P P3 4 0.2344 0.2500 0.0000 1
O O4 8 0.0916 0.1991 0.5973 1
O O5 8 0.2442 0.5257 0.1259 1
O O6 8 0.2661 0.5102 0.6292 1
O O7 8 0.4530 0.1636 0.0430 1
O O8 4 0.4659 0.1410 0.2500 1
] | 4.66 | 0.064 | 0.6555 | 0.0659 |
MP | Ce6Y26O51 | data_[Ce6Y26O51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.3201]
_cell_length_b [9.3694]
_cell_length_c [15.2631]
_cell_angle_alpha [90.0953]
_cell_angle_beta [90.0556]
_cell_angle_gamma [109.5873]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ce6Y26O51]
_chemical_formula_sum '[Ce6 Y26 O51]'
_cell_volume [1255.6908]
_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
[
Ce Ce0 1 0.0880 0.8423 0.8742 1
Ce Ce1 1 0.1413 0.8628 0.1112 1
Ce Ce2 1 0.3790 0.6559 0.6279 1
Ce Ce3 1 0.5971 0.3466 0.3727 1
Ce Ce4 1 0.6382 0.3658 0.6108 1
Ce Ce5 1 0.9000 0.1396 0.6128 1
Y Y6 1 0.0171 0.5189 0.5121 1
Y Y7 1 0.0265 0.4905 0.7564 1
Y Y8 1 0.0265 0.4940 0.9984 1
Y Y9 1 0.0927 0.8423 0.3743 1
Y Y10 1 0.1098 0.8661 0.6407 1
Y Y11 1 0.2344 0.2620 0.4825 1
Y Y12 1 0.2450 0.2407 0.7493 1
Y Y13 1 0.2460 0.2479 0.2520 1
Y Y14 1 0.2698 0.2619 0.0171 1
Y Y15 1 0.3585 0.6414 0.3869 1
Y Y16 1 0.3817 0.5888 0.8730 1
Y Y17 1 0.3984 0.6433 0.1123 1
Y Y18 1 0.4841 0.0166 0.7358 1
Y Y19 1 0.5047 0.0074 0.0001 1
Y Y20 1 0.5150 0.9797 0.2641 1
Y Y21 1 0.5279 0.9980 0.4985 1
Y Y22 1 0.5990 0.3439 0.8767 1
Y Y23 1 0.6120 0.3919 0.1397 1
Y Y24 1 0.7310 0.7707 0.9848 1
Y Y25 1 0.7376 0.7473 0.7545 1
Y Y26 1 0.7440 0.7517 0.2457 1
Y Y27 1 0.7665 0.7612 0.5147 1
Y Y28 1 0.8593 0.1465 0.8891 1
Y Y29 1 0.8850 0.0974 0.3694 1
Y Y30 1 0.9038 0.1585 0.1277 1
Y Y31 1 0.9850 0.5126 0.2368 1
O O32 1 0.0049 0.7788 0.2308 1
O O33 1 0.0175 0.7707 0.5092 1
O O34 1 0.0180 0.2875 0.2569 1
O O35 1 0.0233 0.2462 0.9956 1
O O36 1 0.1051 0.5983 0.3679 1
O O37 1 0.1260 0.0943 0.1364 1
O O38 1 0.1368 0.6354 0.6369 1
O O39 1 0.1374 0.0961 0.3715 1
O O40 1 0.1470 0.6232 0.1290 1
O O41 1 0.1538 0.1396 0.6104 1
O O42 1 0.1553 0.6398 0.8743 1
O O43 1 0.2371 0.9911 0.7695 1
O O44 1 0.2470 0.9842 0.9806 1
O O45 1 0.2633 0.5031 0.5159 1
O O46 1 0.2691 0.4994 0.9995 1
O O47 1 0.2743 0.4861 0.7380 1
O O48 1 0.3477 0.3260 0.8790 1
O O49 1 0.3570 0.8922 0.3793 1
O O50 1 0.3639 0.8984 0.6110 1
O O51 1 0.3678 0.3980 0.1441 1
O O52 1 0.3790 0.4026 0.3632 1
O O53 1 0.3933 0.9086 0.1337 1
O O54 1 0.4737 0.2366 0.5020 1
O O55 1 0.4858 0.2125 0.2461 1
O O56 1 0.4887 0.7672 0.9804 1
O O57 1 0.4935 0.7215 0.2626 1
O O58 1 0.5064 0.2774 0.7322 1
O O59 1 0.5070 0.7857 0.7539 1
O O60 1 0.5180 0.7500 0.4964 1
O O61 1 0.5286 0.2609 0.0164 1
O O62 1 0.6046 0.0978 0.8656 1
O O63 1 0.6254 0.5965 0.6364 1
O O64 1 0.6358 0.5969 0.8741 1
O O65 1 0.6498 0.1221 0.6280 1
O O66 1 0.6554 0.6418 0.1100 1
O O67 1 0.6558 0.1400 0.3759 1
O O68 1 0.7399 0.5006 0.2698 1
O O69 1 0.7478 0.0131 0.0237 1
O O70 1 0.7488 0.4883 0.4812 1
O O71 1 0.7591 0.9985 0.2309 1
O O72 1 0.7746 0.0031 0.5008 1
O O73 1 0.8417 0.8363 0.3746 1
O O74 1 0.8520 0.3775 0.1152 1
O O75 1 0.8589 0.3926 0.8802 1
O O76 1 0.8677 0.8951 0.6444 1
O O77 1 0.8706 0.9074 0.8667 1
O O78 1 0.8776 0.3916 0.6344 1
O O79 1 0.9641 0.7105 0.7583 1
O O80 1 0.9707 0.7366 0.0042 1
O O81 1 0.9926 0.2697 0.4834 1
O O82 1 0.9953 0.2225 0.7613 1
] | 1.487 | 0.025 | 0.3919 | 0.0315 |
MP | K2Cd(NO2)4 | data_[K8Cd4N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4420]
_cell_length_b [12.0267]
_cell_length_c [6.6944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2Cd(NO2)4]
_chemical_formula_sum '[K8 Cd4 N16 O32]'
_cell_volume [1001.7294]
_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 0.1475 0.5002 0.4089 1
Cd Cd1 4 0.0162 0.2500 0.9887 1
N N2 8 0.1244 0.5686 0.8678 1
N N3 4 0.0613 0.2500 0.5591 1
N N4 4 0.2490 0.2500 0.0779 1
O O5 8 0.0388 0.6024 0.7839 1
O O6 8 0.0473 0.1613 0.6588 1
O O7 8 0.1467 0.6164 0.0311 1
O O8 8 0.1944 0.1613 0.0618 1
] | 2.479 | 0.113 | 0.5036 | 0.1019 |
MP | TiO2 | data_[Ti30O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8650]
_cell_length_b [10.4193]
_cell_length_c [10.4378]
_cell_angle_alpha [89.6810]
_cell_angle_beta [89.7746]
_cell_angle_gamma [85.9930]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiO2]
_chemical_formula_sum '[Ti30 O60]'
_cell_volume [1070.2194]
_cell_formula_units_Z [30]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.0066 0.5594 0.2197 1
Ti Ti1 1 0.0527 0.7843 0.0346 1
Ti Ti2 1 0.0580 0.3101 0.4137 1
Ti Ti3 1 0.0861 0.0853 0.2270 1
Ti Ti4 1 0.1469 0.2423 0.7115 1
Ti Ti5 1 0.1855 0.9911 0.4978 1
Ti Ti6 1 0.1933 0.4275 0.9484 1
Ti Ti7 1 0.1964 0.6598 0.7442 1
Ti Ti8 1 0.2110 0.0575 0.9341 1
Ti Ti9 1 0.2235 0.8120 0.2826 1
Ti Ti10 1 0.2600 0.5353 0.4829 1
Ti Ti11 1 0.4340 0.7944 0.6343 1
Ti Ti12 1 0.4364 0.2549 0.5680 1
Ti Ti13 1 0.4563 0.0370 0.2806 1
Ti Ti14 1 0.4667 0.5815 0.9119 1
Ti Ti15 1 0.4763 0.8769 0.0322 1
Ti Ti16 1 0.5067 0.3334 0.1142 1
Ti Ti17 1 0.5318 0.5987 0.3582 1
Ti Ti18 1 0.5388 0.1324 0.8320 1
Ti Ti19 1 0.6534 0.0194 0.5370 1
Ti Ti20 1 0.6706 0.5815 0.6241 1
Ti Ti21 1 0.7173 0.3617 0.3335 1
Ti Ti22 1 0.7369 0.6371 0.0336 1
Ti Ti23 1 0.7536 0.8055 0.3364 1
Ti Ti24 1 0.7737 0.9952 0.0632 1
Ti Ti25 1 0.7906 0.2553 0.5999 1
Ti Ti26 1 0.8878 0.2980 0.1109 1
Ti Ti27 1 0.8921 0.4353 0.8083 1
Ti Ti28 1 0.9006 0.9853 0.7909 1
Ti Ti29 1 0.9539 0.7510 0.5441 1
O O30 1 0.0324 0.0795 0.8480 1
O O31 1 0.0364 0.2705 0.2360 1
O O32 1 0.0560 0.1204 0.4168 1
O O33 1 0.0638 0.4547 0.0781 1
O O34 1 0.0766 0.4572 0.7936 1
O O35 1 0.0798 0.9073 0.1955 1
O O36 1 0.0993 0.6228 0.5881 1
O O37 1 0.1046 0.6771 0.9073 1
O O38 1 0.1090 0.8410 0.4405 1
O O39 1 0.1150 0.4803 0.3598 1
O O40 1 0.1472 0.6823 0.1834 1
O O41 1 0.1762 0.0772 0.6504 1
O O42 1 0.1810 0.8982 0.9754 1
O O43 1 0.1917 0.3179 0.5482 1
O O44 1 0.1942 0.2585 0.8929 1
O O45 1 0.2047 0.1150 0.0974 1
O O46 1 0.2584 0.0207 0.3265 1
O O47 1 0.2905 0.8049 0.7536 1
O O48 1 0.3115 0.5232 0.8305 1
O O49 1 0.3365 0.6458 0.3572 1
O O50 1 0.3427 0.6272 0.6087 1
O O51 1 0.3493 0.8840 0.5094 1
O O52 1 0.3544 0.4271 0.0510 1
O O53 1 0.3686 0.2164 0.7254 1
O O54 1 0.3885 0.8726 0.1971 1
O O55 1 0.4006 0.7191 0.9949 1
O O56 1 0.4094 0.4177 0.4896 1
O O57 1 0.4125 0.0118 0.9103 1
O O58 1 0.4440 0.2020 0.2093 1
O O59 1 0.4466 0.1188 0.4639 1
O O60 1 0.5403 0.2526 0.9469 1
O O61 1 0.5453 0.4401 0.2632 1
O O62 1 0.5548 0.6423 0.7628 1
O O63 1 0.5643 0.9336 0.6561 1
O O64 1 0.5681 0.7033 0.5102 1
O O65 1 0.5810 0.0009 0.1197 1
O O66 1 0.6029 0.9519 0.3699 1
O O67 1 0.6047 0.1963 0.6594 1
O O68 1 0.6055 0.5109 0.0194 1
O O69 1 0.6368 0.6890 0.2513 1
O O70 1 0.6486 0.7923 0.9940 1
O O71 1 0.6655 0.4932 0.4567 1
O O72 1 0.6961 0.2154 0.4393 1
O O73 1 0.7096 0.2712 0.1682 1
O O74 1 0.7143 0.0480 0.8792 1
O O75 1 0.7333 0.4118 0.6947 1
O O76 1 0.7993 0.8798 0.4973 1
O O77 1 0.8125 0.9012 0.2090 1
O O78 1 0.8228 0.5832 0.8874 1
O O79 1 0.8240 0.0766 0.6366 1
O O80 1 0.8294 0.6471 0.6293 1
O O81 1 0.8449 0.4545 0.2226 1
O O82 1 0.8709 0.3237 0.9399 1
O O83 1 0.8849 0.3500 0.4586 1
O O84 1 0.9015 0.6774 0.1111 1
O O85 1 0.9015 0.8907 0.9603 1
O O86 1 0.9060 0.6875 0.3717 1
O O87 1 0.9096 0.1098 0.1141 1
O O88 1 0.9588 0.2786 0.6858 1
O O89 1 0.9824 0.8533 0.6922 1
] | 2.3 | 0.17 | 0.4865 | 0.1384 |
MP | KBiF6 | data_[K2Bi2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mcm]
_cell_length_a [5.4820]
_cell_length_b [5.4820]
_cell_length_c [10.1267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [132]
_chemical_formula_structural [KBiF6]
_chemical_formula_sum '[K2 Bi2 F12]'
_cell_volume [304.3304]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.5000 0.5000 0.2500 1
Bi Bi1 2 0.0000 0.0000 0.0000 1
F F2 8 0.1888 0.1888 0.1413 1
F F3 4 0.2651 0.2651 0.5000 1
] | 2.736 | 0.003 | 0.5265 | 0.0058 |
MP | Zr3Tl2OF12 | data_[Zr18Tl12O6F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8649]
_cell_length_b [7.8649]
_cell_length_c [30.4969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr3Tl2OF12]
_chemical_formula_sum '[Zr18 Tl12 O6 F72]'
_cell_volume [1633.7002]
_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
[
Zr Zr0 18 0.0310 0.5155 0.9398 1
Tl Tl1 6 0.0000 0.0000 0.1400 1
Tl Tl2 3 -0.0000 -0.0000 0.5000 1
Tl Tl3 3 0.0000 0.0000 0.0000 1
O O4 6 0.0000 0.0000 0.2869 1
F F5 18 0.0000 0.3526 0.0000 1
F F6 18 0.0036 0.5018 0.5923 1
F F7 18 0.0435 0.5218 0.8734 1
F F8 18 0.1097 0.5549 0.2620 1
] | 4.257 | 0.0 | 0.6331 | 0.0 |
MP | Co2SnO4 | data_[Co20Sn10O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1976]
_cell_length_b [6.2207]
_cell_length_c [25.2073]
_cell_angle_alpha [96.1229]
_cell_angle_beta [90.8840]
_cell_angle_gamma [119.0065]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Co2SnO4]
_chemical_formula_sum '[Co20 Sn10 O40]'
_cell_volume [842.5536]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0712 0.6486 0.7258 1
Co Co1 1 0.0768 0.1520 0.2253 1
Co Co2 1 0.1435 0.3118 0.4539 1
Co Co3 1 0.2069 0.3888 0.5984 1
Co Co4 1 0.2604 0.5400 0.8266 1
Co Co5 1 0.2753 0.0506 0.3255 1
Co Co6 1 0.3488 0.7123 0.0488 1
Co Co7 1 0.4098 0.7902 0.1974 1
Co Co8 1 0.4694 0.4474 0.9210 1
Co Co9 1 0.4752 0.9505 0.4257 1
Co Co10 1 0.5408 0.1114 0.6540 1
Co Co11 1 0.6019 0.1873 0.7998 1
Co Co12 1 0.6748 0.8504 0.5257 1
Co Co13 1 0.6878 0.3552 0.0248 1
Co Co14 1 0.7444 0.5127 0.2543 1
Co Co15 1 0.8079 0.5891 0.3984 1
Co Co16 1 0.8728 0.7494 0.6258 1
Co Co17 1 0.8775 0.2535 0.1250 1
Co Co18 1 0.9515 0.9128 0.8514 1
Co Co19 1 0.9794 0.4479 0.9213 1
Sn Sn20 1 0.0704 0.1484 0.7254 1
Sn Sn21 1 0.1752 0.8504 0.5259 1
Sn Sn22 1 0.2753 0.5505 0.3256 1
Sn Sn23 1 0.3827 0.2546 0.1254 1
Sn Sn24 1 0.4724 0.9435 0.9208 1
Sn Sn25 1 0.5702 0.6485 0.7261 1
Sn Sn26 1 0.6748 0.3500 0.5258 1
Sn Sn27 1 0.7754 0.0505 0.3256 1
Sn Sn28 1 0.8778 0.7490 0.1258 1
Sn Sn29 1 0.9988 0.9806 0.9924 1
O O30 1 0.0068 0.5504 0.0788 1
O O31 1 0.0147 0.0203 0.5719 1
O O32 1 0.0168 0.5540 0.5722 1
O O33 1 0.0329 0.0490 0.0762 1
O O34 1 0.1196 0.2517 0.3715 1
O O35 1 0.1343 0.7500 0.8780 1
O O36 1 0.1358 0.2730 0.8782 1
O O37 1 0.1508 0.7559 0.3717 1
O O38 1 0.1950 0.9441 0.6779 1
O O39 1 0.2170 0.4197 0.1710 1
O O40 1 0.2197 0.9585 0.1715 1
O O41 1 0.2266 0.4473 0.6790 1
O O42 1 0.3322 0.6642 0.9707 1
O O43 1 0.3333 0.1447 0.4779 1
O O44 1 0.3335 0.6807 0.4779 1
O O45 1 0.3515 0.1585 0.9740 1
O O46 1 0.3978 0.3452 0.2778 1
O O47 1 0.4100 0.8165 0.7731 1
O O48 1 0.4108 0.3513 0.7725 1
O O49 1 0.4313 0.8479 0.2783 1
O O50 1 0.5193 0.0514 0.5716 1
O O51 1 0.5391 0.0842 0.0781 1
O O52 1 0.5396 0.5478 0.0778 1
O O53 1 0.5497 0.5551 0.5718 1
O O54 1 0.6082 0.7455 0.8773 1
O O55 1 0.6153 0.2205 0.3717 1
O O56 1 0.6175 0.7542 0.3719 1
O O57 1 0.6255 0.2485 0.8807 1
O O58 1 0.7231 0.4539 0.1723 1
O O59 1 0.7284 0.9425 0.6779 1
O O60 1 0.7292 0.4795 0.6780 1
O O61 1 0.7552 0.9582 0.1710 1
O O62 1 0.7975 0.1449 0.4779 1
O O63 1 0.8109 0.6156 0.9730 1
O O64 1 0.8132 0.1537 0.9741 1
O O65 1 0.8307 0.6483 0.4789 1
O O66 1 0.9161 0.8482 0.7705 1
O O67 1 0.9340 0.3450 0.2777 1
O O68 1 0.9347 0.8817 0.2777 1
O O69 1 0.9426 0.3505 0.7719 1
] | 0.096 | 0.019 | 0.0624 | 0.0254 |
MP | V3Si3O10 | data_[V6Si6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8225]
_cell_length_b [7.9830]
_cell_length_c [10.6507]
_cell_angle_alpha [90.8417]
_cell_angle_beta [90.4266]
_cell_angle_gamma [107.4763]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V3Si3O10]
_chemical_formula_sum '[V6 Si6 O20]'
_cell_volume [391.0338]
_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 0.0826 0.6926 0.2238 1
V V1 2 0.3998 0.3052 0.2748 1
V V2 1 0.0000 0.5000 0.5000 1
V V3 1 0.5000 0.5000 0.0000 1
Si Si4 2 0.1527 0.6980 0.9117 1
Si Si5 2 0.1915 0.9999 0.7480 1
Si Si6 2 0.4649 0.3042 0.5914 1
O O7 2 0.0449 0.1213 0.3443 1
O O8 2 0.0660 0.1300 0.8366 1
O O9 2 0.1412 0.3253 0.6029 1
O O10 2 0.1928 0.3250 0.0959 1
O O11 2 0.2344 0.5285 0.8378 1
O O12 2 0.2750 0.5344 0.3339 1
O O13 2 0.2904 0.6818 0.0507 1
O O14 2 0.3430 0.8721 0.8337 1
O O15 2 0.3895 0.6788 0.5471 1
O O16 2 0.4914 0.1360 0.6776 1
] | 0.457 | 0.102 | 0.1932 | 0.0943 |
MP | Li3Mn4(PO4)6 | data_[Li3Mn4P6O24]
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 [P1]
_cell_length_a [8.3548]
_cell_length_b [8.4639]
_cell_length_c [8.5168]
_cell_angle_alpha [119.2387]
_cell_angle_beta [90.8234]
_cell_angle_gamma [118.8812]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn4(PO4)6]
_chemical_formula_sum '[Li3 Mn4 P6 O24]'
_cell_volume [434.7745]
_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 0.2470 0.4894 0.6402 1
Li Li1 1 0.5134 0.0152 0.0158 1
Li Li2 1 0.9874 0.9797 0.4928 1
Mn Mn3 1 0.1370 0.7181 0.3534 1
Mn Mn4 1 0.3647 0.2836 0.1455 1
Mn Mn5 1 0.6407 0.7172 0.8565 1
Mn Mn6 1 0.8590 0.2850 0.6492 1
P P7 1 0.0449 0.7911 0.7515 1
P P8 1 0.2526 0.5127 0.9713 1
P P9 1 0.4460 0.2098 0.4625 1
P P10 1 0.5446 0.7850 0.5285 1
P P11 1 0.7463 0.4878 0.0344 1
P P12 1 0.9619 0.2185 0.2511 1
O O13 1 0.0278 0.5811 0.7078 1
O O14 1 0.0577 0.8119 0.5798 1
O O15 1 0.0906 0.3287 0.7696 1
O O16 1 0.1295 0.1948 0.2011 1
O O17 1 0.1915 0.6459 0.1208 1
O O18 1 0.2380 0.9796 0.9190 1
O O19 1 0.2522 0.0184 0.4383 1
O O20 1 0.3130 0.3940 0.0181 1
O O21 1 0.3779 0.7980 0.4771 1
O O22 1 0.4110 0.6785 0.9371 1
O O23 1 0.4464 0.4094 0.6037 1
O O24 1 0.4465 0.1780 0.2655 1
O O25 1 0.5275 0.5739 0.3765 1
O O26 1 0.5416 0.8040 0.7195 1
O O27 1 0.5820 0.3115 0.0546 1
O O28 1 0.6228 0.2164 0.5269 1
O O29 1 0.6795 0.5958 0.9782 1
O O30 1 0.7418 0.9734 0.5520 1
O O31 1 0.7668 0.0362 0.0969 1
O O32 1 0.8117 0.3569 0.8848 1
O O33 1 0.8726 0.8000 0.7957 1
O O34 1 0.9092 0.6757 0.2310 1
O O35 1 0.9682 0.2139 0.4346 1
O O36 1 0.9956 0.4333 0.2974 1
] | 0.013 | 0.025 | 0.013 | 0.0315 |
MP | Sc2ZnS4 | data_[Sc16Zn8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5501]
_cell_length_b [10.5501]
_cell_length_c [10.5501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sc2ZnS4]
_chemical_formula_sum '[Sc16 Zn8 S32]'
_cell_volume [1174.2788]
_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
[
Sc Sc0 16 0.1250 0.1250 0.1250 1
Zn Zn1 8 0.0000 0.0000 0.5000 1
S S2 32 0.1198 0.1198 0.8802 1
] | 0.577 | 0.01 | 0.2251 | 0.0152 |
MP | Li4Cr3Sn3(TeO8)2 | data_[Li8Cr6Sn6Te4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.8860]
_cell_length_b [6.2496]
_cell_length_c [10.1465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Cr3Sn3(TeO8)2]
_chemical_formula_sum '[Li8 Cr6 Sn6 Te4 O32]'
_cell_volume [690.0164]
_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 0.0047 0.0000 0.0109 1
Li Li1 2 0.0063 0.0000 0.5037 1
Li Li2 2 0.1664 0.5000 0.5913 1
Li Li3 2 0.3271 0.0000 0.1045 1
Cr Cr4 4 0.0845 0.2512 0.2867 1
Cr Cr5 2 0.1675 0.0000 0.7907 1
Sn Sn6 4 0.4156 0.2485 0.7847 1
Sn Sn7 2 0.3334 0.5000 0.2872 1
Te Te8 2 0.1518 0.5000 0.0197 1
Te Te9 2 0.3245 0.0000 0.5080 1
O O10 4 0.0701 0.2459 0.9129 1
O O11 4 0.2356 0.2709 0.1693 1
O O12 4 0.2646 0.2248 0.6478 1
O O13 4 0.4297 0.2675 0.3957 1
O O14 2 0.0030 0.0000 0.6873 1
O O15 2 0.0037 0.0000 0.1912 1
O O16 2 0.0201 0.5000 0.1611 1
O O17 2 0.1559 0.0000 0.4012 1
O O18 2 0.1650 0.5000 0.3881 1
O O19 2 0.3343 0.0000 0.8921 1
O O20 2 0.3479 0.5000 0.8927 1
O O21 2 0.4881 0.0000 0.6685 1
] | 1.112 | 0.086 | 0.3345 | 0.0827 |
MP | CrGa(BiO3)2 | data_[Cr3Ga3Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.5915]
_cell_length_b [5.5915]
_cell_length_c [13.8681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CrGa(BiO3)2]
_chemical_formula_sum '[Cr3 Ga3 Bi6 O18]'
_cell_volume [375.4886]
_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
[
Cr Cr0 3 0.0000 0.0000 0.2209 1
Ga Ga1 3 0.0000 0.0000 0.7252 1
Bi Bi2 3 0.0000 0.0000 0.5017 1
Bi Bi3 3 0.0000 0.0000 0.9993 1
O O4 9 0.1045 0.7525 0.2925 1
O O5 9 0.1050 0.3492 0.7922 1
] | 2.043 | 0.033 | 0.4599 | 0.0392 |
MP | Na3CaAl3Si3CO15 | data_[Na6Ca2Al6Si6C2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
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 [P6_3]
_cell_length_a [12.1222]
_cell_length_b [12.1222]
_cell_length_c [5.7500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Na3CaAl3Si3CO15]
_chemical_formula_sum '[Na6 Ca2 Al6 Si6 C2 O30]'
_cell_volume [731.7534]
_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 0.0649 0.5258 0.2195 1
Ca Ca1 2 0.3333 0.6667 0.6249 1
Al Al2 6 0.0369 0.7501 0.2297 1
Si Si3 6 0.0373 0.7453 0.7298 1
C C4 2 0.3333 0.6667 0.2305 1
O O5 6 0.0413 0.6650 0.9666 1
O O6 6 0.0425 0.6649 0.4929 1
O O7 6 0.0918 0.2474 0.2277 1
O O8 6 0.1196 0.2852 0.7290 1
O O9 6 0.2607 0.5441 0.2531 1
] | 1.8 | 0.302 | 0.4321 | 0.2098 |
MP | Ba2SrMg4F14 | data_[Ba8Sr4Mg16F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [12.6316]
_cell_length_b [12.6316]
_cell_length_c [7.5759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ba2SrMg4F14]
_chemical_formula_sum '[Ba8 Sr4 Mg16 F56]'
_cell_volume [1208.7917]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0204 0.3113 0.0000 1
Sr Sr1 4 0.0000 0.0000 0.2469 1
Mg Mg2 8 0.0487 0.2531 0.5000 1
Mg Mg3 8 0.2036 0.7964 0.2541 1
F F4 16 0.0458 0.8009 0.3021 1
F F5 16 0.1456 0.3075 0.3101 1
F F6 8 0.0116 0.6075 0.5000 1
F F7 4 0.0839 0.0839 0.0000 1
F F8 4 0.0995 0.0995 0.5000 1
F F9 4 0.1637 0.8363 0.0000 1
F F10 4 0.2407 0.7593 0.5000 1
] | 6.611 | 0.003 | 0.7437 | 0.0058 |
MP | Ti3Fe7O15 | data_[Ti6Fe14O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5011]
_cell_length_b [8.9298]
_cell_length_c [11.7142]
_cell_angle_alpha [75.1463]
_cell_angle_beta [81.5246]
_cell_angle_gamma [74.5711]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti3Fe7O15]
_chemical_formula_sum '[Ti6 Fe14 O30]'
_cell_volume [534.2268]
_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
[
Ti Ti0 1 0.1482 0.0706 0.2111 1
Ti Ti1 1 0.1568 0.5732 0.7094 1
Ti Ti2 1 0.3536 0.9721 0.9123 1
Ti Ti3 1 0.5446 0.3721 0.1089 1
Ti Ti4 1 0.7490 0.7659 0.3138 1
Ti Ti5 1 0.9509 0.1736 0.5184 1
Fe Fe6 1 0.0462 0.3280 0.9850 1
Fe Fe7 1 0.0570 0.8298 0.4870 1
Fe Fe8 1 0.2494 0.7282 0.1874 1
Fe Fe9 1 0.2607 0.2278 0.6841 1
Fe Fe10 1 0.3524 0.4701 0.4126 1
Fe Fe11 1 0.4515 0.1300 0.3883 1
Fe Fe12 1 0.4600 0.6280 0.8851 1
Fe Fe13 1 0.5588 0.8670 0.6121 1
Fe Fe14 1 0.6451 0.0301 0.0881 1
Fe Fe15 1 0.6458 0.5308 0.5905 1
Fe Fe16 1 0.7528 0.2724 0.8122 1
Fe Fe17 1 0.8471 0.9290 0.7894 1
Fe Fe18 1 0.8578 0.4304 0.2836 1
Fe Fe19 1 0.9542 0.6741 0.0089 1
O O20 1 0.0523 0.3846 0.8105 1
O O21 1 0.0649 0.7058 0.8260 1
O O22 1 0.0708 0.0594 0.8205 1
O O23 1 0.1144 0.6830 0.3647 1
O O24 1 0.1380 0.0397 0.3749 1
O O25 1 0.1478 0.3265 0.3967 1
O O26 1 0.2607 0.7835 0.0099 1
O O27 1 0.2645 0.4578 0.0220 1
O O28 1 0.2765 0.1073 0.0251 1
O O29 1 0.3172 0.0769 0.5633 1
O O30 1 0.3198 0.4407 0.5840 1
O O31 1 0.3351 0.7359 0.6016 1
O O32 1 0.4628 0.1800 0.2083 1
O O33 1 0.4686 0.8650 0.2138 1
O O34 1 0.4700 0.5043 0.2209 1
O O35 1 0.5090 0.4762 0.7754 1
O O36 1 0.5330 0.8427 0.7868 1
O O37 1 0.5477 0.1268 0.7994 1
O O38 1 0.6462 0.5892 0.4032 1
O O39 1 0.6702 0.2612 0.4180 1
O O40 1 0.6730 0.9055 0.4202 1
O O41 1 0.7186 0.8831 0.9700 1
O O42 1 0.7366 0.2364 0.9877 1
O O43 1 0.7502 0.5229 0.0023 1
O O44 1 0.8537 0.9865 0.6093 1
O O45 1 0.8675 0.6674 0.6232 1
O O46 1 0.8713 0.2959 0.6272 1
O O47 1 0.9301 0.2702 0.1705 1
O O48 1 0.9333 0.6448 0.1833 1
O O49 1 0.9541 0.9376 0.1927 1
] | 1.14 | 0.057 | 0.3392 | 0.0602 |
MP | Na5Fe3F14 | data_[Na10Fe6F28]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.7401]
_cell_length_b [7.7401]
_cell_length_c [10.2401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Na5Fe3F14]
_chemical_formula_sum '[Na10 Fe6 F28]'
_cell_volume [613.4825]
_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 8 0.2335 0.2335 0.2402 1
Na Na1 2 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.5000 0.0000 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
F F4 16 0.0028 0.6854 0.3705 1
F F5 8 0.0026 0.2492 0.0000 1
F F6 4 0.0000 0.0000 0.1876 1
] | 3.23 | 0.028 | 0.5658 | 0.0345 |
MP | Li5Mn3(SbO5)2 | data_[Li10Mn6Sb4O20]
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 [P1]
_cell_length_a [5.3683]
_cell_length_b [8.3172]
_cell_length_c [10.8863]
_cell_angle_alpha [71.9244]
_cell_angle_beta [79.7285]
_cell_angle_gamma [71.2634]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn3(SbO5)2]
_chemical_formula_sum '[Li10 Mn6 Sb4 O20]'
_cell_volume [435.9189]
_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 0.0036 0.4869 0.7549 1
Li Li1 1 0.4753 0.2351 0.1738 1
Li Li2 1 0.4878 0.3954 0.3763 1
Li Li3 1 0.4982 0.4058 0.8806 1
Li Li4 1 0.5083 0.1973 0.7020 1
Li Li5 1 0.5163 0.6001 0.6255 1
Li Li6 1 0.5217 0.6108 0.1190 1
Li Li7 1 0.5263 0.7691 0.3084 1
Li Li8 1 0.5344 0.7601 0.8249 1
Li Li9 1 0.9805 0.5150 0.2430 1
Mn Mn10 1 0.0040 0.8915 0.6605 1
Mn Mn11 1 0.5007 0.9996 0.5015 1
Mn Mn12 1 0.5094 0.9911 0.0014 1
Mn Mn13 1 0.9948 0.1048 0.8437 1
Mn Mn14 1 0.9968 0.1102 0.3420 1
Mn Mn15 1 0.9977 0.8900 0.1557 1
Sb Sb16 1 0.0191 0.6965 0.4528 1
Sb Sb17 1 0.0271 0.6964 0.9475 1
Sb Sb18 1 0.9771 0.3029 0.0466 1
Sb Sb19 1 0.9852 0.3077 0.5464 1
O O20 1 0.2084 0.4413 0.0730 1
O O21 1 0.2135 0.4578 0.5665 1
O O22 1 0.2167 0.0838 0.1602 1
O O23 1 0.2256 0.0866 0.6555 1
O O24 1 0.2277 0.2480 0.8907 1
O O25 1 0.2318 0.2493 0.3916 1
O O26 1 0.2418 0.8378 0.4770 1
O O27 1 0.2437 0.6524 0.2933 1
O O28 1 0.2661 0.8355 0.9807 1
O O29 1 0.2700 0.6555 0.7780 1
O O30 1 0.7335 0.9734 0.8131 1
O O31 1 0.7336 0.7582 0.1405 1
O O32 1 0.7450 0.3458 0.2091 1
O O33 1 0.7548 0.5120 0.9283 1
O O34 1 0.7565 0.1762 0.5149 1
O O35 1 0.7613 0.3516 0.7053 1
O O36 1 0.7634 0.1505 0.0285 1
O O37 1 0.7739 0.7514 0.6089 1
O O38 1 0.7785 0.9195 0.3461 1
O O39 1 0.7899 0.5471 0.4322 1
] | 0.903 | 0.067 | 0.2967 | 0.0682 |
MP | TiMnH12(OF)6 | data_[Ti3Mn3H36O18F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.9317]
_cell_length_b [9.9317]
_cell_length_c [9.8128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [TiMnH12(OF)6]
_chemical_formula_sum '[Ti3 Mn3 H36 O18 F18]'
_cell_volume [838.2435]
_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
[
Ti Ti0 3 0.0000 -0.0000 0.5000 1
Mn Mn1 3 -0.0000 0.0000 0.0000 1
H H2 18 0.0240 0.5252 0.7616 1
H H3 18 0.0864 0.8859 0.2235 1
O O4 18 0.0848 0.2089 0.1296 1
F F5 18 0.0132 0.1611 0.6129 1
] | 2.219 | 0.008 | 0.4784 | 0.0128 |
MP | Na2Th(PO4)2 | data_[Na16Th8P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Th 1.3000 1.8000 1.0800
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 [7.1138]
_cell_length_b [22.0186]
_cell_length_c [9.2645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Th(PO4)2]
_chemical_formula_sum '[Na16 Th8 P16 O64]'
_cell_volume [1350.0831]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1197 0.1871 0.5128 1
Na Na1 4 0.1479 0.5609 0.0392 1
Na Na2 4 0.3570 0.5600 0.4577 1
Na Na3 4 0.3707 0.1870 0.0045 1
Th Th4 4 0.2426 0.0465 0.2471 1
Th Th5 4 0.2552 0.6787 0.7439 1
P P6 4 0.0697 0.0625 0.8554 1
P P7 4 0.0734 0.6833 0.3729 1
P P8 4 0.4343 0.0587 0.6491 1
P P9 4 0.4421 0.6846 0.1145 1
O O10 4 0.0195 0.1271 0.2309 1
O O11 4 0.0363 0.1989 0.0142 1
O O12 4 0.0389 0.1216 0.7608 1
O O13 4 0.0522 0.0057 0.7503 1
O O14 4 0.0613 0.7374 0.2634 1
O O15 4 0.1050 0.5552 0.5807 1
O O16 4 0.2218 0.6683 0.0090 1
O O17 4 0.2326 0.0599 0.5065 1
O O18 4 0.2744 0.0627 0.9951 1
O O19 4 0.2932 0.6677 0.4812 1
O O20 4 0.3830 0.5529 0.9057 1
O O21 4 0.4489 0.0007 0.7499 1
O O22 4 0.4519 0.2001 0.5008 1
O O23 4 0.4546 0.7389 0.2234 1
O O24 4 0.4597 0.1291 0.2809 1
O O25 4 0.4602 0.1169 0.7470 1
] | 4.967 | 0.001 | 0.6715 | 0.0024 |
MP | Cd(CuO2)2 | data_[Cd4Cu8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.7725]
_cell_length_b [5.7725]
_cell_length_c [9.4501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Cd(CuO2)2]
_chemical_formula_sum '[Cd4 Cu8 O16]'
_cell_volume [314.9007]
_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
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
Cu Cu1 8 0.0000 0.2500 0.6250 1
O O2 16 0.1434 0.7227 0.4489 1
] | 0.32 | 0.0 | 0.1514 | 0.0 |
MP | Cs2PtC4(IN2)2 | data_[Cs4Pt2C8I4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8910]
_cell_length_b [10.0148]
_cell_length_c [9.6486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2PtC4(IN2)2]
_chemical_formula_sum '[Cs4 Pt2 C8 I4 N8]'
_cell_volume [730.4677]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.4774 0.2180 0.6162 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
C C2 4 0.1797 0.0375 0.1913 1
C C3 4 0.1895 0.0257 0.8995 1
I I4 4 0.0781 0.7342 0.0299 1
N N5 4 0.2886 0.0604 0.3000 1
N N6 4 0.3024 0.0420 0.8445 1
] | 1.499 | 0.191 | 0.3935 | 0.1509 |
MP | Ho6Nb4Al43 | data_[Ho12Nb8Al86]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Nb 1.6000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [11.1236]
_cell_length_b [11.1236]
_cell_length_c [17.7286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Ho6Nb4Al43]
_chemical_formula_sum '[Ho12 Nb8 Al86]'
_cell_volume [1899.7350]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 12 0.0000 0.4701 0.0961 1
Nb Nb1 6 0.0000 0.2742 0.2500 1
Nb Nb2 2 0.0000 0.0000 0.0000 1
Al Al3 24 0.1568 0.3944 0.6636 1
Al Al4 12 0.0000 0.1591 0.1153 1
Al Al5 12 0.0000 0.2567 0.5303 1
Al Al6 12 0.1496 0.5543 0.2500 1
Al Al7 12 0.2472 0.4944 0.0000 1
Al Al8 8 0.3333 0.6667 0.1264 1
Al Al9 6 0.0000 0.1469 0.7500 1
] | 0.014 | 0.001 | 0.0138 | 0.0024 |
MP | DyMoO5 | data_[Dy4Mo4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3606]
_cell_length_b [12.6050]
_cell_length_c [6.9425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9287]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [DyMoO5]
_chemical_formula_sum '[Dy4 Mo4 O20]'
_cell_volume [418.2441]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.3422 0.0581 0.7148 1
Mo Mo1 4 0.0851 0.1365 0.1447 1
O O2 4 0.0144 0.5756 0.1581 1
O O3 4 0.2175 0.2335 0.7261 1
O O4 4 0.2373 0.6554 0.5859 1
O O5 4 0.2981 0.0604 0.0420 1
O O6 4 0.4581 0.5559 0.0135 1
] | 2.352 | 0.153 | 0.4916 | 0.128 |
MP | Gd3Si2BrO8 | data_[Gd12Si8Br4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Si 1.9000 1.1000 0.5400
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [18.3798]
_cell_length_b [6.3405]
_cell_length_c [6.9946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Gd3Si2BrO8]
_chemical_formula_sum '[Gd12 Si8 Br4 O32]'
_cell_volume [815.1205]
_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 8 0.0875 0.6304 0.0041 1
Gd Gd1 4 0.2500 0.1302 0.2338 1
Si Si2 8 0.0996 0.1209 0.9958 1
Br Br3 4 0.2500 0.7353 0.9964 1
O O4 8 0.0325 0.2102 0.5026 1
O O5 8 0.0953 0.5514 0.3224 1
O O6 8 0.1132 0.5288 0.6872 1
O O7 8 0.1754 0.2323 0.4875 1
] | 2.185 | 0.007 | 0.4749 | 0.0115 |
MP | Cs9Fe2S7 | data_[Cs36Fe8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [13.8831]
_cell_length_b [13.8831]
_cell_length_c [13.8831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Cs9Fe2S7]
_chemical_formula_sum '[Cs36 Fe8 S28]'
_cell_volume [2675.8288]
_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 12 0.0030 0.2976 0.8329 1
Cs Cs1 12 0.0423 0.7921 0.1761 1
Cs Cs2 4 0.0593 0.0593 0.0593 1
Cs Cs3 4 0.0846 0.5846 0.9154 1
Cs Cs4 4 0.2373 0.2373 0.2373 1
Fe Fe5 4 0.0707 0.9293 0.4293 1
Fe Fe6 4 0.0998 0.4002 0.5998 1
S S7 12 0.0497 0.3203 0.0771 1
S S8 12 0.0556 0.8394 0.9116 1
S S9 4 0.1983 0.3017 0.6983 1
] | 0.262 | 0.165 | 0.1315 | 0.1354 |
MP | ZnCu2PO8 | data_[Zn4Cu8P4O32]
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 [6.8592]
_cell_length_b [8.8502]
_cell_length_c [10.2924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnCu2PO8]
_chemical_formula_sum '[Zn4 Cu8 P4 O32]'
_cell_volume [620.4559]
_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 0.0651 0.5542 0.7103 1
Cu Cu1 4 0.4813 0.7227 0.8618 1
Cu Cu2 4 0.4985 0.5792 0.6182 1
P P3 4 0.0888 0.7386 0.4423 1
O O4 4 0.0063 0.1916 0.9378 1
O O5 4 0.0277 0.1275 0.6278 1
O O6 4 0.1112 0.6124 0.3411 1
O O7 4 0.2990 0.0997 0.5359 1
O O8 4 0.3070 0.7068 0.9903 1
O O9 4 0.3614 0.5625 0.7615 1
O O10 4 0.3982 0.2406 0.7870 1
O O11 4 0.4004 0.1015 0.0451 1
] | 0.034 | 0.243 | 0.0279 | 0.1797 |
MP | V3OF7 | data_[V12O4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.4447]
_cell_length_b [4.0331]
_cell_length_c [10.0096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V3OF7]
_chemical_formula_sum '[V12 O4 F28]'
_cell_volume [623.4967]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0413 0.5000 0.2519 1
V V1 4 0.1774 0.5000 0.9274 1
V V2 4 0.1807 0.5000 0.5729 1
O O3 4 0.2096 0.5000 0.7506 1
F F4 4 0.0359 0.0000 0.2490 1
F F5 4 0.0505 0.5000 0.8811 1
F F6 4 0.0541 0.5000 0.6109 1
F F7 4 0.1300 0.5000 0.3817 1
F F8 4 0.1320 0.5000 0.1134 1
F F9 4 0.1975 0.0000 0.9680 1
F F10 4 0.2005 0.0000 0.5349 1
] | 1.381 | 0.097 | 0.3768 | 0.0907 |
MP | Cr3(FeO6)2 | data_[Cr12Fe8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7684]
_cell_length_b [9.1517]
_cell_length_c [15.1134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cr3(FeO6)2]
_chemical_formula_sum '[Cr12 Fe8 O48]'
_cell_volume [995.3610]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0290 0.1131 0.1423 1
Cr Cr1 4 0.2576 0.6218 0.1491 1
Cr Cr2 4 0.4540 0.2475 0.4912 1
Fe Fe3 4 0.1283 0.5316 0.8804 1
Fe Fe4 4 0.3683 0.5264 0.6157 1
O O5 4 0.0144 0.2187 0.6795 1
O O6 4 0.1149 0.5721 0.1830 1
O O7 4 0.1155 0.5001 0.7468 1
O O8 4 0.1604 0.5764 0.0212 1
O O9 4 0.1671 0.1092 0.0997 1
O O10 4 0.1852 0.5608 0.4562 1
O O11 4 0.2497 0.1647 0.4360 1
O O12 4 0.2873 0.6966 0.6615 1
O O13 4 0.3768 0.6240 0.9462 1
O O14 4 0.4599 0.5341 0.2285 1
O O15 4 0.4622 0.1696 0.8956 1
O O16 4 0.4825 0.1331 0.0828 1
] | 1.824 | 0.0 | 0.435 | 0.0 |
MP | Li2MnVP2(HO5)2 | data_[Li4Mn2V2P4H4O20]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9296]
_cell_length_b [7.3066]
_cell_length_c [8.0912]
_cell_angle_alpha [90.9236]
_cell_angle_beta [93.3983]
_cell_angle_gamma [116.7928]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2MnVP2(HO5)2]
_chemical_formula_sum '[Li4 Mn2 V2 P4 H4 O20]'
_cell_volume [364.6270]
_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 0.0745 0.8229 0.6769 1
Li Li1 2 0.4288 0.1735 0.8253 1
Mn Mn2 1 0.0000 0.5000 0.0000 1
Mn Mn3 1 0.5000 0.0000 0.5000 1
V V4 1 0.0000 0.0000 0.0000 1
V V5 1 0.5000 0.5000 0.5000 1
P P6 2 0.0186 0.2312 0.6553 1
P P7 2 0.4829 0.7666 0.8439 1
H H8 2 0.2099 0.3451 0.1465 1
H H9 2 0.2879 0.6674 0.3514 1
O O10 2 0.0384 0.6191 0.2483 1
O O11 2 0.0550 0.2801 0.1032 1
O O12 2 0.1113 0.1182 0.7744 1
O O13 2 0.1806 0.3419 0.5224 1
O O14 2 0.1850 0.9310 0.4480 1
O O15 2 0.3041 0.0700 0.0620 1
O O16 2 0.3373 0.6555 0.9843 1
O O17 2 0.3834 0.8797 0.7361 1
O O18 2 0.4431 0.7315 0.3959 1
O O19 2 0.4607 0.3795 0.2622 1
] | 0.745 | 0.03 | 0.2642 | 0.0364 |
MP | Na2P2H12O11F2 | data_[Na8P8H48O44F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [19.2578]
_cell_length_b [5.3900]
_cell_length_c [12.7860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2P2H12O11F2]
_chemical_formula_sum '[Na8 P8 H48 O44 F8]'
_cell_volume [1249.4873]
_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 0.0218 0.0785 0.6286 1
P P1 8 0.1635 0.8381 0.5308 1
H H2 8 0.0395 0.5348 0.5029 1
H H3 8 0.0808 0.6385 0.7626 1
H H4 8 0.1115 0.8737 0.8357 1
H H5 8 0.1493 0.6028 0.1880 1
H H6 8 0.1516 0.7223 0.3022 1
H H7 8 0.2328 0.4989 0.0633 1
O O8 8 0.0660 0.8039 0.7821 1
O O9 8 0.0844 0.8818 0.5183 1
O O10 8 0.1189 0.6427 0.2336 1
O O11 8 0.1835 0.4386 0.0674 1
O O12 8 0.1895 0.9153 0.4355 1
O O13 4 0.0000 0.4170 0.5000 1
F F14 8 0.2141 0.0073 0.1374 1
] | 5.182 | 0.023 | 0.6821 | 0.0295 |
MP | DyFe3(BO3)4 | data_[Dy3Fe9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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 [R32]
_cell_length_a [9.6506]
_cell_length_b [9.6506]
_cell_length_c [7.6267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [DyFe3(BO3)4]
_chemical_formula_sum '[Dy3 Fe9 B12 O36]'
_cell_volume [615.1451]
_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
[
Dy Dy0 3 0.0000 0.0000 0.5000 1
Fe Fe1 9 0.0000 0.5473 0.5000 1
B B2 9 0.0000 0.4520 0.0000 1
B B3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0204 0.2069 0.6815 1
O O5 9 0.0000 0.5951 0.0000 1
O O6 9 0.0000 0.8566 0.0000 1
] | 2.413 | 0.016 | 0.4974 | 0.0221 |
MP | Na4Li5(WO3)10 | data_[Na4Li5W10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8302]
_cell_length_b [8.8528]
_cell_length_c [8.8656]
_cell_angle_alpha [66.0208]
_cell_angle_beta [89.7115]
_cell_angle_gamma [78.2387]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4Li5(WO3)10]
_chemical_formula_sum '[Na4 Li5 W10 O30]'
_cell_volume [617.5838]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5981 0.0017 0.1960 1
Na Na1 1 0.6981 0.4912 0.4004 1
Na Na2 1 0.7995 0.0084 0.5955 1
Na Na3 1 0.8924 0.4967 0.8012 1
Li Li4 1 0.0967 0.5003 0.1100 1
Li Li5 1 0.1580 0.9418 0.4427 1
Li Li6 1 0.2259 0.5047 0.6571 1
Li Li7 1 0.4730 0.6009 0.9591 1
Li Li8 1 0.4961 0.9870 0.7712 1
W W9 1 0.0510 0.2545 0.5957 1
W W10 1 0.1526 0.7525 0.8043 1
W W11 1 0.2494 0.2446 0.0018 1
W W12 1 0.3468 0.7503 0.2010 1
W W13 1 0.4521 0.2503 0.3968 1
W W14 1 0.5500 0.7510 0.5986 1
W W15 1 0.6519 0.2482 0.8006 1
W W16 1 0.7528 0.7473 0.0069 1
W W17 1 0.8527 0.2499 0.1982 1
W W18 1 0.9501 0.7520 0.3992 1
O O19 1 0.0426 0.3024 0.0848 1
O O20 1 0.0728 0.7242 0.6054 1
O O21 1 0.0968 0.9927 0.6907 1
O O22 1 0.1490 0.2839 0.7833 1
O O23 1 0.1686 0.7208 0.3177 1
O O24 1 0.2295 0.4933 0.9073 1
O O25 1 0.2414 0.2696 0.4901 1
O O26 1 0.2562 0.7350 0.0074 1
O O27 1 0.2763 0.0081 0.1045 1
O O28 1 0.3541 0.2346 0.2147 1
O O29 1 0.3561 0.7382 0.7099 1
O O30 1 0.4254 0.4917 0.2864 1
O O31 1 0.4599 0.7674 0.3964 1
O O32 1 0.4626 0.2288 0.9059 1
O O33 1 0.4833 0.0065 0.5347 1
O O34 1 0.5343 0.7816 0.0875 1
O O35 1 0.5473 0.2628 0.5892 1
O O36 1 0.6208 0.5000 0.6992 1
O O37 1 0.6422 0.7390 0.8136 1
O O38 1 0.6527 0.2060 0.3190 1
O O39 1 0.7032 0.9976 0.8653 1
O O40 1 0.7517 0.7828 0.5009 1
O O41 1 0.7581 0.2361 0.0114 1
O O42 1 0.7602 0.4983 0.1252 1
O O43 1 0.8319 0.7700 0.1934 1
O O44 1 0.8538 0.2487 0.6976 1
O O45 1 0.9406 0.2440 0.4014 1
O O46 1 0.9471 0.9896 0.3082 1
O O47 1 0.9596 0.7038 0.9203 1
O O48 1 0.9750 0.5092 0.4924 1
] | 1.135 | 0.055 | 0.3384 | 0.0585 |
MP | Pr3NbO7 | data_[Pr12Nb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.1075]
_cell_length_b [7.6085]
_cell_length_c [7.7912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Pr3NbO7]
_chemical_formula_sum '[Pr12 Nb4 O28]'
_cell_volume [658.4456]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.2255 0.2964 0.2500 1
Pr Pr1 4 0.0000 0.0000 0.0000 1
Nb Nb2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1263 0.3125 0.5345 1
O O4 8 0.1311 0.0228 0.2500 1
O O5 4 0.0000 0.4310 0.2500 1
] | 2.66 | 0.003 | 0.5199 | 0.0058 |
MP | Cs2PtCl4 | data_[Cs8Pt4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pt 2.2800 1.3500 0.8050
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.6388]
_cell_length_b [10.6505]
_cell_length_c [9.6449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2PtCl4]
_chemical_formula_sum '[Cs8 Pt4 Cl16]'
_cell_volume [1092.8493]
_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 0.2446 0.2502 0.2500 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.0000 0.2188 0.5076 1
Cl Cl3 8 0.2191 0.0000 0.0000 1
] | 2.064 | 0.007 | 0.4621 | 0.0115 |
MP | ErSbMo2O9 | data_[Er8Sb8Mo16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sb 2.0500 1.4500 0.8300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0213]
_cell_length_b [14.2594]
_cell_length_c [10.7932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ErSbMo2O9]
_chemical_formula_sum '[Er8 Sb8 Mo16 O72]'
_cell_volume [1667.1468]
_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
[
Er Er0 4 0.0000 0.1261 0.2500 1
Er Er1 4 0.0000 0.3289 0.7500 1
Sb Sb2 8 0.1349 0.4825 0.5343 1
Mo Mo3 8 0.1526 0.1069 0.0257 1
Mo Mo4 8 0.2462 0.1877 0.6936 1
O O5 8 0.0178 0.4407 0.6016 1
O O6 8 0.0805 0.0139 0.8975 1
O O7 8 0.0830 0.2150 0.9312 1
O O8 8 0.1155 0.2627 0.2713 1
O O9 8 0.1314 0.0892 0.1753 1
O O10 8 0.1415 0.1634 0.5006 1
O O11 8 0.1758 0.2688 0.7505 1
O O12 8 0.1861 0.4080 0.9203 1
O O13 8 0.2147 0.4235 0.2023 1
] | 3.222 | 0.019 | 0.5653 | 0.0254 |
MP | NaLiY2F8 | data_[Na4Li4Y8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.5997]
_cell_length_b [8.4007]
_cell_length_c [7.1276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaLiY2F8]
_chemical_formula_sum '[Na4 Li4 Y8 F32]'
_cell_volume [634.6801]
_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 0.3420 0.7500 1
Li Li1 4 0.0000 0.0000 0.0000 1
Y Y2 8 0.1867 0.2634 0.2500 1
F F3 16 0.1376 0.2016 0.5508 1
F F4 8 0.2186 0.4728 0.7500 1
F F5 4 0.0000 0.0879 0.2500 1
F F6 4 0.0000 0.3912 0.2500 1
] | 7.303 | 0.005 | 0.7691 | 0.0088 |
MP | NaNbO3 | data_[Na6Nb6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.5740]
_cell_length_b [5.5740]
_cell_length_c [14.0372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [NaNbO3]
_chemical_formula_sum '[Na6 Nb6 O18]'
_cell_volume [377.7012]
_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
[
Na Na0 6 0.0000 0.0000 0.2255 1
Nb Nb1 6 0.0000 0.0000 0.4862 1
O O2 18 0.0029 0.4330 0.7533 1
] | 2.505 | 0.0 | 0.506 | 0.0 |
MP | CIF3 | data_[C8I8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.9048]
_cell_length_b [5.9569]
_cell_length_c [19.8766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CIF3]
_chemical_formula_sum '[C8 I8 F24]'
_cell_volume [935.9514]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0000 0.1877 0.5927 1
I I1 8 0.0000 0.1076 0.1833 1
F F2 16 0.1385 0.2310 0.5552 1
F F3 8 0.0000 0.0333 0.3915 1
] | 3.725 | 0.088 | 0.6003 | 0.0842 |
MP | Y4AlSiNO8 | data_[Y16Al4Si4N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6671]
_cell_length_b [10.4976]
_cell_length_c [10.9933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y4AlSiNO8]
_chemical_formula_sum '[Y16 Al4 Si4 N4 O32]'
_cell_volume [833.4748]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0201 0.6007 0.2800 1
Y Y1 4 0.1736 0.1200 0.5695 1
Y Y2 4 0.3439 0.6269 0.9195 1
Y Y3 4 0.4702 0.0907 0.1916 1
Al Al4 4 0.2647 0.1858 0.8691 1
Si Si5 4 0.1534 0.6834 0.6150 1
N N6 4 0.0510 0.2439 0.8876 1
O O7 4 0.0740 0.5231 0.8981 1
O O8 4 0.1764 0.7062 0.4726 1
O O9 4 0.1956 0.5322 0.6635 1
O O10 4 0.2561 0.2238 0.2285 1
O O11 4 0.2835 0.0259 0.8244 1
O O12 4 0.3071 0.7380 0.2358 1
O O13 4 0.4240 0.2309 0.0201 1
O O14 4 0.4320 0.5048 0.1062 1
] | 3.905 | 0.014 | 0.6119 | 0.0199 |
MP | Zr11VO24 | data_[Zr11V1O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [7.2965]
_cell_length_b [10.8654]
_cell_length_c [5.3012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Zr11VO24]
_chemical_formula_sum '[Zr11 V1 O24]'
_cell_volume [420.2720]
_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
[
Zr Zr0 4 0.2469 0.3332 0.7470 1
Zr Zr1 2 0.0000 0.1644 0.2547 1
Zr Zr2 2 0.2545 0.0000 0.7545 1
Zr Zr3 2 0.5000 0.1722 0.2528 1
Zr Zr4 1 0.0000 0.5000 0.2289 1
V V5 1 0.5000 0.5000 0.2674 1
O O6 4 0.2453 0.1667 0.4499 1
O O7 4 0.2641 0.1685 0.9506 1
O O8 2 0.0000 0.3248 0.0464 1
O O9 2 0.0000 0.3459 0.5405 1
O O10 2 0.2158 0.5000 0.9256 1
O O11 2 0.2719 0.5000 0.4235 1
O O12 2 0.5000 0.3200 0.5703 1
O O13 2 0.5000 0.3520 0.0730 1
O O14 1 0.0000 0.0000 0.0517 1
O O15 1 0.0000 0.0000 0.5627 1
O O16 1 0.5000 0.0000 0.0630 1
O O17 1 0.5000 0.0000 0.5537 1
] | 1.809 | 0.054 | 0.4332 | 0.0577 |
MP | Li6Nd(BO3)3 | data_[Li24Nd4B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
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 [7.3503]
_cell_length_b [16.7829]
_cell_length_c [6.8172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4478]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li6Nd(BO3)3]
_chemical_formula_sum '[Li24 Nd4 B12 O36]'
_cell_volume [810.5794]
_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 0.0726 0.0035 0.6758 1
Li Li1 4 0.1415 0.0498 0.0830 1
Li Li2 4 0.2887 0.2039 0.1274 1
Li Li3 4 0.3067 0.5362 0.9436 1
Li Li4 4 0.4427 0.7032 0.9453 1
Li Li5 4 0.4536 0.0296 0.8304 1
Nd Nd6 4 0.0795 0.6893 0.1530 1
B B7 4 0.0813 0.6344 0.6611 1
B B8 4 0.2899 0.1181 0.5032 1
B B9 4 0.4420 0.6128 0.3140 1
O O10 4 0.0008 0.1734 0.0234 1
O O11 4 0.0810 0.5534 0.6737 1
O O12 4 0.1264 0.0712 0.4587 1
O O13 4 0.1559 0.6823 0.8314 1
O O14 4 0.2666 0.1991 0.4518 1
O O15 4 0.2802 0.5672 0.2310 1
O O16 4 0.3946 0.0758 0.0761 1
O O17 4 0.4278 0.6949 0.2806 1
O O18 4 0.4649 0.0865 0.5905 1
] | 4.579 | 0.0 | 0.6512 | 0.0 |
MP | Li2Fe(PO3)4 | data_[Li4Fe2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [9.3755]
_cell_length_b [9.3755]
_cell_length_c [4.6695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [Li2Fe(PO3)4]
_chemical_formula_sum '[Li4 Fe2 P8 O24]'
_cell_volume [410.4466]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.5000 1
Fe Fe1 2 0.0000 0.0000 0.5000 1
P P2 8 0.0000 0.2759 0.0000 1
O O3 16 0.0701 0.2003 0.2456 1
O O4 8 0.1155 0.3845 0.8550 1
] | 2.298 | 0.052 | 0.4863 | 0.056 |
MP | NaMo2P2O9 | data_[Na4Mo8P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.6070]
_cell_length_b [6.7045]
_cell_length_c [7.9333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaMo2P2O9]
_chemical_formula_sum '[Na4 Mo8 P8 O36]'
_cell_volume [776.9366]
_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 0.2247 0.2500 0.1265 1
Mo Mo1 4 0.0000 0.0000 0.0000 1
Mo Mo2 4 0.1181 0.2500 0.6459 1
P P3 4 0.0628 0.7500 0.6507 1
P P4 4 0.1942 0.7500 0.1037 1
O O5 8 0.1249 0.5664 0.6390 1
O O6 8 0.1353 0.5586 0.0937 1
O O7 4 0.0133 0.7500 0.8281 1
O O8 4 0.0135 0.2500 0.4814 1
O O9 4 0.0507 0.2500 0.8579 1
O O10 4 0.2283 0.2500 0.4663 1
O O11 4 0.2465 0.2500 0.7688 1
] | 1.808 | 0.0 | 0.4331 | 0.0 |
MP | K2Pt(CN)4 | data_[K8Pt4C16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [9.1692]
_cell_length_b [13.8389]
_cell_length_c [7.1318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [K2Pt(CN)4]
_chemical_formula_sum '[K8 Pt4 C16 N16]'
_cell_volume [904.9582]
_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 0.1470 0.5954 0.2014 1
Pt Pt1 4 0.2500 0.2500 0.4086 1
C C2 8 0.0428 0.2054 0.9087 1
C C3 8 0.1853 0.1133 0.4084 1
N N4 8 0.0795 0.6798 0.5899 1
N N5 8 0.1473 0.0323 0.4052 1
] | 2.171 | 0.03 | 0.4734 | 0.0364 |
MP | P2O5 | data_[P16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [8.1669]
_cell_length_b [16.5876]
_cell_length_c [5.5497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [P2O5]
_chemical_formula_sum '[P16 O40]'
_cell_volume [751.8116]
_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
[
P P0 16 0.0768 0.4239 0.8977 1
O O1 16 0.0792 0.1345 0.4260 1
O O2 16 0.0834 0.1916 0.8686 1
O O3 8 0.0000 0.0000 0.2593 1
] | 5.202 | 0.011 | 0.6831 | 0.0164 |
MP | SrTiFe3(BiO4)3 | data_[Sr3Ti3Fe9Bi9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.6336]
_cell_length_b [5.6336]
_cell_length_c [27.9592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [SrTiFe3(BiO4)3]
_chemical_formula_sum '[Sr3 Ti3 Fe9 Bi9 O36]'
_cell_volume [768.4610]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.0000 0.6342 1
Ti Ti1 3 0.0000 0.0000 0.0105 1
Fe Fe2 3 0.0000 0.0000 0.2584 1
Fe Fe3 3 0.0000 0.0000 0.5062 1
Fe Fe4 3 0.0000 0.0000 0.7543 1
Bi Bi5 3 0.0000 0.0000 0.1462 1
Bi Bi6 3 0.0000 0.0000 0.3961 1
Bi Bi7 3 0.0000 0.0000 0.8966 1
O O8 9 0.0126 0.5749 0.8746 1
O O9 9 0.0173 0.4332 0.1228 1
O O10 9 0.0205 0.4568 0.6243 1
O O11 9 0.0994 0.7650 0.7087 1
] | 2.082 | 0.031 | 0.4641 | 0.0374 |
MP | TeI4 | data_[Te8I32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [17.4226]
_cell_length_b [7.5479]
_cell_length_c [15.1888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TeI4]
_chemical_formula_sum '[Te8 I32]'
_cell_volume [1997.3860]
_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
[
Te Te0 4 0.1396 0.2555 0.6635 1
Te Te1 2 0.0000 0.2498 0.9295 1
Te Te2 2 0.0000 0.2688 0.3976 1
I I3 4 0.1187 0.4792 0.3306 1
I I4 4 0.1192 0.0433 0.9994 1
I I5 4 0.1264 0.0262 0.5028 1
I I6 4 0.1266 0.4868 0.8237 1
I I7 4 0.2462 0.4851 0.5872 1
I I8 4 0.2482 0.0287 0.7390 1
I I9 2 0.0000 0.0181 0.2618 1
I I10 2 0.0000 0.0220 0.7487 1
I I11 2 0.0000 0.4892 0.5808 1
I I12 2 0.0000 0.5061 0.0626 1
] | 1.88 | 0.002 | 0.4416 | 0.0042 |
MP | Sr2PdPt | data_[Sr4Pd2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.8716]
_cell_length_b [12.5504]
_cell_length_c [17.7483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr2PdPt]
_chemical_formula_sum '[Sr4 Pd2 Pt2]'
_cell_volume [2421.6240]
_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 4 0.2487 0.5000 0.5000 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
Pt Pt2 2 0.0000 0.5000 0.5000 1
] | 1.086 | 1.483 | 0.3301 | 0.5644 |
MP | Tl3SiF7 | data_[Tl6Si2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Si 1.9000 1.1000 0.5400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.9322]
_cell_length_b [8.1637]
_cell_length_c [8.2273]
_cell_angle_alpha [119.0061]
_cell_angle_beta [90.1923]
_cell_angle_gamma [90.7377]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl3SiF7]
_chemical_formula_sum '[Tl6 Si2 F14]'
_cell_volume [407.1474]
_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 1 0.2340 0.8330 0.6930 1
Tl Tl1 1 0.2468 0.8583 0.1688 1
Tl Tl2 1 0.2488 0.3549 0.1884 1
Tl Tl3 1 0.7377 0.1663 0.8296 1
Tl Tl4 1 0.7401 0.6893 0.8496 1
Tl Tl5 1 0.7493 0.1566 0.3154 1
Si Si6 1 0.2535 0.2861 0.6603 1
Si Si7 1 0.7570 0.6458 0.3537 1
F F8 1 0.0016 0.0212 0.0438 1
F F9 1 0.0744 0.1440 0.5111 1
F F10 1 0.1216 0.4800 0.7203 1
F F11 1 0.1498 0.2561 0.8352 1
F F12 1 0.3576 0.2986 0.4779 1
F F13 1 0.3900 0.0884 0.6040 1
F F14 1 0.4356 0.4223 0.8085 1
F F15 1 0.4993 0.9719 0.9730 1
F F16 1 0.5863 0.6358 0.5015 1
F F17 1 0.6078 0.7742 0.2958 1
F F18 1 0.6600 0.4405 0.1773 1
F F19 1 0.8537 0.8430 0.5378 1
F F20 1 0.9101 0.5129 0.4082 1
F F21 1 0.9280 0.6529 0.2069 1
] | 3.685 | 0.021 | 0.5977 | 0.0275 |
MP | Ho6ReO12 | data_[Ho18Re3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.8053]
_cell_length_b [9.8053]
_cell_length_c [9.3461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ho6ReO12]
_chemical_formula_sum '[Ho18 Re3 O36]'
_cell_volume [778.1829]
_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
[
Ho Ho0 18 0.0415 0.7872 0.6432 1
Re Re1 3 0.0000 0.0000 0.0000 1
O O2 18 0.0323 0.8091 0.4002 1
O O3 18 0.0391 0.8539 0.8879 1
] | 0.036 | 0.0 | 0.0291 | 0.0 |
MP | Si2Ag9NO11 | data_[Si2Ag9N1O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8254]
_cell_length_b [6.9430]
_cell_length_c [9.0096]
_cell_angle_alpha [107.9723]
_cell_angle_beta [98.6401]
_cell_angle_gamma [95.3912]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si2Ag9NO11]
_chemical_formula_sum '[Si2 Ag9 N1 O11]'
_cell_volume [338.8499]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 1 0.2761 0.6733 0.8204 1
Si Si1 1 0.7330 0.3244 0.1824 1
Ag Ag2 1 0.0144 0.2859 0.5142 1
Ag Ag3 1 0.0187 0.6918 0.4877 1
Ag Ag4 1 0.1802 0.0355 0.1426 1
Ag Ag5 1 0.2575 0.5319 0.1430 1
Ag Ag6 1 0.2718 0.1877 0.8594 1
Ag Ag7 1 0.5010 0.5001 0.5017 1
Ag Ag8 1 0.7309 0.8094 0.1499 1
Ag Ag9 1 0.7633 0.4745 0.8655 1
Ag Ag10 1 0.8293 0.9649 0.8615 1
N N11 1 0.5255 0.0052 0.5025 1
O O12 1 0.1177 0.8217 0.7468 1
O O13 1 0.1217 0.4409 0.7714 1
O O14 1 0.3424 0.9069 0.4017 1
O O15 1 0.3436 0.7730 0.0168 1
O O16 1 0.4873 0.3402 0.2555 1
O O17 1 0.5084 0.1516 0.6239 1
O O18 1 0.5232 0.6616 0.7491 1
O O19 1 0.6621 0.2243 0.9863 1
O O20 1 0.7274 0.9587 0.4803 1
O O21 1 0.8894 0.1745 0.2555 1
O O22 1 0.8899 0.5550 0.2296 1
] | 0.15 | 0.029 | 0.0875 | 0.0354 |
MP | CrBrO | data_[Cr2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.3527]
_cell_length_b [3.9488]
_cell_length_c [8.8693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CrBrO]
_chemical_formula_sum '[Cr2 Br2 O2]'
_cell_volume [117.4197]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.5945 1
Br Br1 2 0.0000 0.5000 0.1943 1
O O2 2 0.0000 0.5000 0.5457 1
] | 1.613 | 0.038 | 0.4088 | 0.0438 |
MP | Ca5P3O13 | data_[Ca20P12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5305]
_cell_length_b [6.9278]
_cell_length_c [19.0658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca5P3O13]
_chemical_formula_sum '[Ca20 P12 O52]'
_cell_volume [1090.3477]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1648 0.5003 0.4207 1
Ca Ca1 4 0.1673 0.5030 0.9128 1
Ca Ca2 4 0.2497 0.2448 0.2481 1
Ca Ca3 4 0.2543 0.7405 0.1256 1
Ca Ca4 4 0.4954 0.7425 0.3735 1
P P5 4 0.1029 0.7448 0.2355 1
P P6 4 0.1304 0.2472 0.0509 1
P P7 4 0.4693 0.2453 0.4342 1
O O8 4 0.0147 0.2462 0.0861 1
O O9 4 0.0350 0.2276 0.4569 1
O O10 4 0.0860 0.2454 0.8113 1
O O11 4 0.1527 0.5613 0.2066 1
O O12 4 0.1667 0.5782 0.7096 1
O O13 4 0.1717 0.7415 0.3285 1
O O14 4 0.2261 0.0548 0.0683 1
O O15 4 0.2552 0.0861 0.5887 1
O O16 4 0.3451 0.7396 0.0077 1
O O17 4 0.3768 0.2386 0.9824 1
O O18 4 0.4068 0.0596 0.3815 1
O O19 4 0.4210 0.0804 0.8754 1
O O20 4 0.4980 0.2123 0.2489 1
] | 0.392 | 0.004 | 0.1742 | 0.0073 |
MP | Ba2GaSbTe5 | data_[Ba8Ga4Sb4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6736]
_cell_length_b [9.7855]
_cell_length_c [9.9941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2GaSbTe5]
_chemical_formula_sum '[Ba8 Ga4 Sb4 Te20]'
_cell_volume [1337.2337]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1741 0.5072 0.8778 1
Ga Ga1 4 0.1000 0.2500 0.1648 1
Sb Sb2 4 0.0288 0.2500 0.5171 1
Te Te3 8 0.0606 0.0345 0.3231 1
Te Te4 4 0.0102 0.7500 0.0476 1
Te Te5 4 0.2121 0.7500 0.6027 1
Te Te6 4 0.2245 0.2500 0.6188 1
] | 0.973 | 0.001 | 0.3099 | 0.0024 |
MP | Ce2Dy2O7 | data_[Ce2Dy2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Dy 1.2200 1.7500 1.1310
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.8455]
_cell_length_b [3.8455]
_cell_length_c [10.8789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ce2Dy2O7]
_chemical_formula_sum '[Ce2 Dy2 O7]'
_cell_volume [160.8734]
_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
[
Ce Ce0 2 0.0000 0.5000 0.6258 1
Dy Dy1 2 0.0000 0.5000 0.1401 1
O O2 2 0.0000 0.0000 0.2336 1
O O3 2 0.5000 0.5000 0.2591 1
O O4 1 0.0000 0.0000 0.5000 1
O O5 1 0.5000 0.5000 0.0000 1
O O6 1 0.5000 0.5000 0.5000 1
] | 1.801 | 0.091 | 0.4323 | 0.0864 |
MP | Na2Mn3O7 | data_[Na4Mn6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8305]
_cell_length_b [6.8459]
_cell_length_c [7.7139]
_cell_angle_alpha [103.5118]
_cell_angle_beta [109.4377]
_cell_angle_gamma [111.0619]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Mn3O7]
_chemical_formula_sum '[Na4 Mn6 O14]'
_cell_volume [290.7292]
_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 0.2670 0.6847 0.4773 1
Na Na1 2 0.3355 0.8270 0.0638 1
Mn Mn2 2 0.0762 0.0782 0.2202 1
Mn Mn3 2 0.2198 0.2185 0.6415 1
Mn Mn4 2 0.3574 0.3601 0.0797 1
O O5 2 0.0286 0.2071 0.0182 1
O O6 2 0.1225 0.9428 0.4149 1
O O7 2 0.1283 0.3174 0.4358 1
O O8 2 0.2623 0.0862 0.8473 1
O O9 2 0.3113 0.4900 0.8664 1
O O10 2 0.3855 0.1969 0.2447 1
O O11 2 0.4533 0.6450 0.2769 1
] | 1.406 | 0.0 | 0.3804 | 0.0 |
MP | Pr3InSe6 | data_[Pr12In4Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [14.5454]
_cell_length_b [17.7563]
_cell_length_c [4.1747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Pr3InSe6]
_chemical_formula_sum '[Pr12 In4 Se24]'
_cell_volume [1078.2072]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0414 0.7230 0.0000 1
Pr Pr1 4 0.1864 0.1455 0.0000 1
Pr Pr2 4 0.2480 0.3944 0.5000 1
In In3 2 0.0000 0.0000 0.5000 1
In In4 2 0.0000 0.5000 0.5000 1
Se Se5 4 0.0231 0.8970 0.0000 1
Se Se6 4 0.0938 0.4149 0.0000 1
Se Se7 4 0.1114 0.2488 0.5000 1
Se Se8 4 0.1125 0.6145 0.5000 1
Se Se9 4 0.1822 0.7847 0.5000 1
Se Se10 4 0.1895 0.0192 0.5000 1
] | 0.688 | 0.0 | 0.2516 | 0.0 |
MP | Cs2GeP4O13 | data_[Cs4Ge2P8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0558]
_cell_length_b [8.0206]
_cell_length_c [16.2295]
_cell_angle_alpha [84.5364]
_cell_angle_beta [84.3081]
_cell_angle_gamma [80.8431]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2GeP4O13]
_chemical_formula_sum '[Cs4 Ge2 P8 O26]'
_cell_volume [644.4106]
_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 0.2718 0.2949 0.0290 1
Cs Cs1 2 0.3255 0.2567 0.5114 1
Ge Ge2 2 0.4491 0.0617 0.7583 1
P P3 2 0.0170 0.9124 0.6648 1
P P4 2 0.1149 0.7845 0.1529 1
P P5 2 0.3151 0.6839 0.7866 1
P P6 2 0.3366 0.5931 0.3035 1
O O7 2 0.0531 0.7586 0.7394 1
O O8 2 0.1127 0.8477 0.5823 1
O O9 2 0.1430 0.6382 0.2301 1
O O10 2 0.1733 0.0507 0.6886 1
O O11 2 0.1893 0.1418 0.8438 1
O O12 2 0.1919 0.5798 0.3873 1
O O13 2 0.2044 0.7078 0.0727 1
O O14 2 0.2549 0.5668 0.8595 1
O O15 2 0.2773 0.9245 0.1716 1
O O16 2 0.2898 0.0216 0.3284 1
O O17 2 0.4463 0.8349 0.8064 1
O O18 2 0.4488 0.2883 0.7096 1
O O19 2 0.4880 0.4053 0.2865 1
] | 4.237 | 0.0 | 0.6319 | 0.0 |
MP | FeCu2SiS4 | data_[Fe2Cu4Si2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.3928]
_cell_length_b [6.3868]
_cell_length_c [6.1301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [FeCu2SiS4]
_chemical_formula_sum '[Fe2 Cu4 Si2 S8]'
_cell_volume [289.4424]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.8451 0.5020 1
Cu Cu1 4 0.2475 0.6742 0.9918 1
Si Si2 2 0.0000 0.1718 0.0010 1
S S3 4 0.2405 0.3319 0.1170 1
S S4 2 0.0000 0.1753 0.6466 1
S S5 2 0.0000 0.8543 0.1228 1
] | 0.021 | 0.049 | 0.019 | 0.0535 |
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