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 | Li3P3(WO6)2 | data_[Li18P18W12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.6937]
_cell_length_b [8.6937]
_cell_length_c [23.3745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li3P3(WO6)2]
_chemical_formula_sum '[Li18 P18 W12 O72]'
_cell_volume [1529.9710]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0190 0.3778 0.7169 1
P P1 18 0.0004 0.7069 0.7493 1
W W2 6 0.0000 0.0000 0.1443 1
W W3 6 0.0000 0.0000 0.3467 1
O O4 18 0.0028 0.7985 0.8043 1
O O5 18 0.0581 0.8329 0.0876 1
O O6 18 0.0831 0.5697 0.3658 1
O O7 18 0.0923 0.5654 0.0636 1
] | 3.764 | 0.036 | 0.6029 | 0.042 |
MP | K2CeAl(SiO3)4 | data_[K16Ce8Al8Si32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
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 [C2/c]
_cell_length_a [27.1492]
_cell_length_b [7.4623]
_cell_length_c [15.1062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2CeAl(SiO3)4]
_chemical_formula_sum '[K16 Ce8 Al8 Si32 O96]'
_cell_volume [2551.1897]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0373 0.2419 0.9631 1
K K1 8 0.1931 0.0028 0.4743 1
Ce Ce2 8 0.2309 0.2125 0.2506 1
Al Al3 8 0.0712 0.1886 0.2286 1
Si Si4 8 0.0614 0.2626 0.4221 1
Si Si5 8 0.1175 0.1436 0.6589 1
Si Si6 8 0.1575 0.4787 0.7904 1
Si Si7 8 0.1634 0.4681 0.0040 1
O O8 8 0.0082 0.3020 0.1279 1
O O9 8 0.0731 0.1465 0.3446 1
O O10 8 0.0751 0.0150 0.6757 1
O O11 8 0.0880 0.8614 0.0295 1
O O12 8 0.0942 0.4590 0.4513 1
O O13 8 0.1098 0.3497 0.6907 1
O O14 8 0.1352 0.3127 0.2639 1
O O15 8 0.1656 0.4020 0.8998 1
O O16 8 0.1700 0.7114 0.5701 1
O O17 8 0.1863 0.0850 0.7234 1
O O18 8 0.2111 0.3735 0.5682 1
O O19 8 0.2211 0.4817 0.8036 1
] | 0.171 | 0.0 | 0.0964 | 0.0 |
MP | NpN4O11 | data_[Np6N24O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.2906]
_cell_length_b [9.2906]
_cell_length_c [19.4968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [NpN4O11]
_chemical_formula_sum '[Np6 N24 O66]'
_cell_volume [1457.4197]
_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
[
Np Np0 6 0.0000 0.0000 0.2500 1
N N1 18 0.0000 0.3108 0.2500 1
N N2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0329 0.5007 0.9125 1
O O4 18 0.0000 0.4408 0.2500 1
O O5 12 0.0000 0.0000 0.1596 1
] | 0.495 | 0.278 | 0.2037 | 0.1978 |
MP | Na3P(SO)2 | data_[Na24P8S16O16]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.8990]
_cell_length_b [17.7419]
_cell_length_c [11.4264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na3P(SO)2]
_chemical_formula_sum '[Na24 P8 S16 O16]'
_cell_volume [1195.8907]
_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 0.1523 0.5535 0.1715 1
Na Na1 8 0.1923 0.2364 0.1193 1
Na Na2 8 0.2373 0.0911 0.8790 1
P P3 8 0.1761 0.6103 0.4414 1
S S4 8 0.1881 0.2091 0.3759 1
S S5 8 0.2261 0.1021 0.6171 1
O O6 8 0.0852 0.1148 0.0618 1
O O7 8 0.2325 0.0428 0.3699 1
] | 3.279 | 0.0 | 0.5695 | 0.0 |
MP | U(PO3)4 | data_[U16P64O192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9980]
_cell_length_b [30.2436]
_cell_length_c [9.1173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [U(PO3)4]
_chemical_formula_sum '[U16 P64 O192]'
_cell_volume [3859.8093]
_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
[
U U0 8 0.2412 0.1803 0.7486 1
U U1 4 0.0000 0.0699 0.2500 1
U U2 4 0.0000 0.4318 0.7500 1
P P3 8 0.0766 0.0906 0.8644 1
P P4 8 0.0781 0.4054 0.3628 1
P P5 8 0.1062 0.2415 0.4727 1
P P6 8 0.1063 0.2588 0.9867 1
P P7 8 0.1427 0.0062 0.9812 1
P P8 8 0.1454 0.4887 0.4785 1
P P9 8 0.1721 0.6569 0.3658 1
P P10 8 0.1731 0.1575 0.3600 1
O O11 8 0.0001 0.2590 0.4516 1
O O12 8 0.0309 0.1002 0.0091 1
O O13 8 0.0336 0.3980 0.5101 1
O O14 8 0.0778 0.0166 0.1084 1
O O15 8 0.0786 0.4767 0.9184 1
O O16 8 0.1013 0.3010 0.8778 1
O O17 8 0.1039 0.2001 0.3613 1
O O18 8 0.1171 0.3808 0.7980 1
O O19 8 0.1191 0.1219 0.2801 1
O O20 8 0.1240 0.9649 0.8961 1
O O21 8 0.1255 0.2247 0.6247 1
O O22 8 0.1276 0.2171 0.9061 1
O O23 8 0.1276 0.4729 0.6323 1
O O24 8 0.1306 0.6322 0.7898 1
O O25 8 0.1319 0.1269 0.7898 1
O O26 8 0.1464 0.0486 0.8733 1
O O27 8 0.1506 0.4469 0.3685 1
O O28 8 0.1691 0.2698 0.1162 1
O O29 8 0.1699 0.2776 0.4165 1
O O30 8 0.2121 0.1478 0.5098 1
O O31 8 0.2227 0.3513 0.0079 1
O O32 8 0.2433 0.3240 0.7433 1
O O33 8 0.2495 0.0078 0.0428 1
O O34 4 0.0000 0.0720 0.7500 1
O O35 4 0.0000 0.4249 0.2500 1
] | 0.014 | 0.0 | 0.0138 | 0.0 |
MP | Rb3P3(HO3)4 | data_[Rb6P6H8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
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 [8.7088]
_cell_length_b [9.7217]
_cell_length_c [9.7820]
_cell_angle_alpha [60.5517]
_cell_angle_beta [68.2701]
_cell_angle_gamma [86.2605]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb3P3(HO3)4]
_chemical_formula_sum '[Rb6 P6 H8 O24]'
_cell_volume [662.9145]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1439 0.0682 0.7256 1
Rb Rb1 2 0.2566 0.6806 0.3040 1
Rb Rb2 2 0.4058 0.6668 0.8138 1
P P3 2 0.0463 0.3935 0.8321 1
P P4 2 0.0864 0.3047 0.2986 1
P P5 2 0.2519 0.2219 0.0267 1
H H6 2 0.2127 0.8815 0.5178 1
H H7 2 0.3781 0.0362 0.8857 1
H H8 2 0.4025 0.9429 0.4101 1
H H9 2 0.4925 0.0857 0.1174 1
O O10 2 0.0206 0.5717 0.8032 1
O O11 2 0.0305 0.8029 0.5203 1
O O12 2 0.1027 0.7257 0.0248 1
O O13 2 0.1125 0.4007 0.6631 1
O O14 2 0.1202 0.1960 0.2079 1
O O15 2 0.2052 0.3808 0.8895 1
O O16 2 0.2113 0.0785 0.0188 1
O O17 2 0.2475 0.3925 0.2569 1
O O18 2 0.3156 0.9132 0.5234 1
O O19 2 0.4286 0.2658 0.9979 1
O O20 2 0.4556 0.4486 0.5064 1
O O21 2 0.4707 0.0111 0.8074 1
] | 1.085 | 0.015 | 0.3299 | 0.021 |
MP | NaCN | data_[Na2C2N2]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.6543]
_cell_length_b [5.5694]
_cell_length_c [4.8918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [NaCN]
_chemical_formula_sum '[Na2 C2 N2]'
_cell_volume [99.5581]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.2726 1
C C1 2 0.0000 0.5000 0.1343 1
N N2 2 0.0000 0.5000 0.3754 1
] | 5.037 | 0.2 | 0.675 | 0.156 |
MP | KGdTiO4 | data_[K4Gd4Ti4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [13.1714]
_cell_length_b [5.5253]
_cell_length_c [5.4108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [KGdTiO4]
_chemical_formula_sum '[K4 Gd4 Ti4 O16]'
_cell_volume [393.7767]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.4044 0.0213 0.7500 1
Gd Gd1 4 0.1012 0.0258 0.7500 1
Ti Ti2 4 0.2462 0.5079 0.7500 1
O O3 4 0.0625 0.0654 0.2500 1
O O4 4 0.2018 0.7500 0.0000 1
O O5 4 0.2280 0.2500 0.0000 1
O O6 4 0.3800 0.5361 0.7500 1
] | 2.148 | 0.007 | 0.471 | 0.0115 |
MP | K3Nb3Si2O13 | data_[K6Nb6Si4O26]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.2578]
_cell_length_b [9.2578]
_cell_length_c [7.9268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [K3Nb3Si2O13]
_chemical_formula_sum '[K6 Nb6 Si4 O26]'
_cell_volume [588.3590]
_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 3 0.0000 0.5959 0.5000 1
K K1 3 0.0000 0.6107 0.0000 1
Nb Nb2 6 0.0000 0.2379 0.2504 1
Si Si3 4 0.3333 0.6667 0.2089 1
O O4 12 0.1828 0.4866 0.2709 1
O O5 6 0.0000 0.8261 0.2346 1
O O6 3 0.0000 0.2319 0.5000 1
O O7 3 0.0000 0.2701 0.0000 1
O O8 2 0.3333 0.6667 0.0000 1
] | 2.223 | 0.007 | 0.4788 | 0.0115 |
MP | ScZnAu2 | data_[Sc2Zn2Au4]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.5821]
_cell_length_b [11.4095]
_cell_length_c [16.1274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ScZnAu2]
_chemical_formula_sum '[Sc2 Zn2 Au4]'
_cell_volume [1947.1654]
_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
[
Sc Sc0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2478 0.0000 0.0000 1
] | 0.231 | 1.685 | 0.1201 | 0.6029 |
MP | Cd2Bi6O11 | data_[Cd4Bi12O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.5620]
_cell_length_b [7.6630]
_cell_length_c [12.2385]
_cell_angle_alpha [87.8684]
_cell_angle_beta [88.5351]
_cell_angle_gamma [70.3284]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cd2Bi6O11]
_chemical_formula_sum '[Cd4 Bi12 O22]'
_cell_volume [667.2659]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0098 0.0038 0.0083 1
Cd Cd1 1 0.2407 0.2231 0.2506 1
Cd Cd2 1 0.4998 0.5145 0.5098 1
Cd Cd3 1 0.6971 0.7506 0.2627 1
Bi Bi4 1 0.0994 0.9558 0.5294 1
Bi Bi5 1 0.2110 0.7396 0.2601 1
Bi Bi6 1 0.2317 0.7399 0.7686 1
Bi Bi7 1 0.2829 0.2593 0.7639 1
Bi Bi8 1 0.4608 0.5280 0.0049 1
Bi Bi9 1 0.5285 0.0184 0.0061 1
Bi Bi10 1 0.5310 0.0791 0.5034 1
Bi Bi11 1 0.7171 0.2159 0.2307 1
Bi Bi12 1 0.7749 0.2745 0.7419 1
Bi Bi13 1 0.8141 0.7145 0.8100 1
Bi Bi14 1 0.9593 0.4986 0.0549 1
Bi Bi15 1 0.9684 0.4671 0.4659 1
O O16 1 0.0839 0.5376 0.8944 1
O O17 1 0.0898 0.0655 0.6976 1
O O18 1 0.1320 0.1986 0.0651 1
O O19 1 0.1486 0.6466 0.4200 1
O O20 1 0.2093 0.5220 0.1563 1
O O21 1 0.2655 0.0689 0.4249 1
O O22 1 0.2961 0.8421 0.9186 1
O O23 1 0.3377 0.3006 0.5920 1
O O24 1 0.3586 0.7729 0.6029 1
O O25 1 0.4498 0.4626 0.7791 1
O O26 1 0.5215 0.2856 0.3768 1
O O27 1 0.5272 0.0418 0.2028 1
O O28 1 0.5508 0.0562 0.8131 1
O O29 1 0.5743 0.5907 0.1554 1
O O30 1 0.6582 0.2310 0.0312 1
O O31 1 0.6969 0.6729 0.4376 1
O O32 1 0.7161 0.5414 0.9172 1
O O33 1 0.7372 0.2402 0.5709 1
O O34 1 0.8238 0.8461 0.9892 1
O O35 1 0.8673 0.5017 0.6852 1
O O36 1 0.9198 0.9064 0.2338 1
O O37 1 0.9465 0.3736 0.3023 1
] | 1.841 | 0.121 | 0.437 | 0.1073 |
MP | Na2CoP2O7 | data_[Na8Co4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5463]
_cell_length_b [9.5528]
_cell_length_c [11.0692]
_cell_angle_alpha [64.6793]
_cell_angle_beta [85.9254]
_cell_angle_gamma [73.4281]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2CoP2O7]
_chemical_formula_sum '[Na8 Co4 P8 O28]'
_cell_volume [598.6893]
_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 1 0.0349 0.8130 0.4782 1
Na Na1 1 0.1739 0.8537 0.0970 1
Na Na2 1 0.3887 0.1242 0.3492 1
Na Na3 1 0.3935 0.5062 0.0341 1
Na Na4 1 0.6026 0.8771 0.6504 1
Na Na5 1 0.7797 0.1482 0.8904 1
Na Na6 1 0.8441 0.4880 0.9464 1
Na Na7 1 0.9675 0.1842 0.5221 1
Co Co8 1 0.2807 0.1046 0.7810 1
Co Co9 1 0.3631 0.4933 0.7403 1
Co Co10 1 0.6431 0.4993 0.2657 1
Co Co11 1 0.7199 0.8876 0.2240 1
P P12 1 0.0794 0.8165 0.7916 1
P P13 1 0.1195 0.5449 0.3158 1
P P14 1 0.2988 0.1834 0.0412 1
P P15 1 0.4232 0.2967 0.5435 1
P P16 1 0.5793 0.6969 0.4613 1
P P17 1 0.7071 0.8059 0.9628 1
P P18 1 0.8828 0.4452 0.6901 1
P P19 1 0.9216 0.1782 0.2091 1
O O20 1 0.0162 0.7180 0.2997 1
O O21 1 0.0348 0.5285 0.7120 1
O O22 1 0.0364 0.0971 0.3468 1
O O23 1 0.0845 0.2704 0.0983 1
O O24 1 0.1139 0.9341 0.8433 1
O O25 1 0.2236 0.4518 0.4689 1
O O26 1 0.2268 0.1013 0.9669 1
O O27 1 0.2828 0.6791 0.8088 1
O O28 1 0.3077 0.5380 0.2241 1
O O29 1 0.3584 0.1444 0.5625 1
O O30 1 0.3879 0.3225 0.9499 1
O O31 1 0.3887 0.6729 0.5466 1
O O32 1 0.4380 0.0633 0.1684 1
O O33 1 0.4439 0.2918 0.6841 1
O O34 1 0.5629 0.6985 0.3219 1
O O35 1 0.5673 0.9290 0.8364 1
O O36 1 0.6143 0.3178 0.4581 1
O O37 1 0.6211 0.6630 0.0495 1
O O38 1 0.6392 0.8512 0.4413 1
O O39 1 0.6950 0.4510 0.7829 1
O O40 1 0.7217 0.3212 0.1856 1
O O41 1 0.7778 0.8862 0.0390 1
O O42 1 0.7831 0.5451 0.5375 1
O O43 1 0.8860 0.0600 0.1587 1
O O44 1 0.9240 0.7208 0.9054 1
O O45 1 0.9586 0.8979 0.6557 1
O O46 1 0.9676 0.4554 0.3054 1
O O47 1 0.9841 0.2736 0.7030 1
] | 3.006 | 0.03 | 0.5487 | 0.0364 |
MP | Rb2FeH2Cl5O | data_[Rb8Fe4H8Cl20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.0544]
_cell_length_b [10.0186]
_cell_length_c [7.2084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2FeH2Cl5O]
_chemical_formula_sum '[Rb8 Fe4 H8 Cl20 O4]'
_cell_volume [1014.9806]
_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 0.1434 0.5001 0.3445 1
Fe Fe1 4 0.1146 0.7500 0.8093 1
H H2 8 0.0354 0.1697 0.9529 1
Cl Cl3 8 0.1037 0.5090 0.8236 1
Cl Cl4 4 0.0065 0.7500 0.5469 1
Cl Cl5 4 0.2207 0.7500 0.0691 1
Cl Cl6 4 0.2456 0.7500 0.6017 1
O O7 4 0.0050 0.2500 0.0063 1
] | 2.25 | 0.202 | 0.4815 | 0.1572 |
MP | Li4Ti3Mn3(NiO8)2 | data_[Li8Ti6Mn6Ni4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1309]
_cell_length_b [5.8654]
_cell_length_c [9.6450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti3Mn3(NiO8)2]
_chemical_formula_sum '[Li8 Ti6 Mn6 Ni4 O32]'
_cell_volume [573.1283]
_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 0.1692 0.5000 0.1147 1
Li Li1 2 0.3361 0.0000 0.6123 1
Li Li2 2 0.4961 0.5000 0.0022 1
Li Li3 2 0.4963 0.5000 0.5004 1
Ti Ti4 4 0.0848 0.2532 0.7852 1
Ti Ti5 2 0.1698 0.0000 0.2860 1
Mn Mn6 4 0.4156 0.2471 0.2849 1
Mn Mn7 2 0.3307 0.5000 0.7848 1
Ni Ni8 2 0.1664 0.5000 0.5097 1
Ni Ni9 2 0.3335 0.0000 0.0124 1
O O10 4 0.0789 0.2392 0.3930 1
O O11 4 0.2427 0.2780 0.6672 1
O O12 4 0.2605 0.2243 0.1688 1
O O13 4 0.4191 0.2618 0.8923 1
O O14 2 0.0185 0.5000 0.6688 1
O O15 2 0.1599 0.0000 0.8942 1
O O16 2 0.1688 0.5000 0.8961 1
O O17 2 0.3372 0.0000 0.3939 1
O O18 2 0.3404 0.5000 0.3908 1
O O19 2 0.4821 0.0000 0.1700 1
O O20 2 0.4959 0.5000 0.6857 1
O O21 2 0.4959 0.5000 0.1876 1
] | 1.176 | 0.059 | 0.3452 | 0.0618 |
MP | CsVOF4 | data_[Cs4V4O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [Pnma]
_cell_length_a [5.6537]
_cell_length_b [6.4747]
_cell_length_c [14.9141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsVOF4]
_chemical_formula_sum '[Cs4 V4 O4 F16]'
_cell_volume [545.9490]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0326 0.7500 0.1279 1
V V1 4 0.0107 0.2500 0.3591 1
O O2 4 0.1867 0.7500 0.5629 1
F F3 8 0.0533 0.5284 0.3376 1
F F4 4 0.1779 0.7500 0.7424 1
F F5 4 0.2134 0.7500 0.9237 1
] | 3.546 | 0.0 | 0.5883 | 0.0 |
MP | Ba2NaNb5O15 | data_[Ba4Na2Nb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [P4bm]
_cell_length_a [12.6454]
_cell_length_b [12.6454]
_cell_length_c [4.1439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Ba2NaNb5O15]
_chemical_formula_sum '[Ba4 Na2 Nb10 O30]'
_cell_volume [662.6394]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1706 0.3294 0.1830 1
Na Na1 2 0.0000 0.0000 0.1358 1
Nb Nb2 8 0.0758 0.7917 0.6773 1
Nb Nb3 2 0.0000 0.5000 0.6716 1
O O4 8 0.0060 0.3432 0.7313 1
O O5 8 0.0683 0.1414 0.7420 1
O O6 8 0.0779 0.7958 0.2313 1
O O7 4 0.2188 0.7188 0.7236 1
O O8 2 0.0000 0.5000 0.2250 1
] | 2.508 | 0.015 | 0.5063 | 0.021 |
MP | SrNdMgRuO6 | data_[Sr2Nd2Mg2Ru2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.5890]
_cell_length_b [5.6748]
_cell_length_c [9.6618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrNdMgRuO6]
_chemical_formula_sum '[Sr2 Nd2 Mg2 Ru2 O12]'
_cell_volume [250.8486]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.2450 0.2187 0.7496 1
Nd Nd1 2 0.7629 0.3024 0.2491 1
Mg Mg2 2 0.4994 0.2430 0.4986 1
Ru Ru3 2 0.0001 0.2476 0.0003 1
O O4 2 0.1494 0.0387 0.4544 1
O O5 2 0.2345 0.4667 0.9625 1
O O6 2 0.3355 0.2353 0.2433 1
O O7 2 0.6916 0.2754 0.7565 1
O O8 2 0.7575 0.0511 0.0452 1
O O9 2 0.8239 0.4783 0.5406 1
] | 0.362 | 0.0 | 0.165 | 0.0 |
MP | MnH2SeO5 | data_[Mn4H8Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.1356]
_cell_length_b [8.4481]
_cell_length_c [8.0475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH2SeO5]
_chemical_formula_sum '[Mn4 H8 Se4 O20]'
_cell_volume [437.9100]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2500 0.2500 0.5000 1
H H1 8 0.0863 0.0440 0.2096 1
Se Se2 4 0.0000 0.4164 0.7500 1
O O3 8 0.0144 0.3040 0.5861 1
O O4 8 0.2131 0.4674 0.3404 1
O O5 4 0.0000 0.1136 0.2500 1
] | 1.903 | 0.0 | 0.4442 | 0.0 |
MP | Cs2CuH8(SeO6)2 | data_[Cs4Cu2H16Se4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5608]
_cell_length_b [8.1062]
_cell_length_c [12.0530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2CuH8(SeO6)2]
_chemical_formula_sum '[Cs4 Cu2 H16 Se4 O24]'
_cell_volume [695.6811]
_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 0.2857 0.6122 0.2417 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
H H2 4 0.1661 0.6506 0.9317 1
H H3 4 0.1894 0.0487 0.2193 1
H H4 4 0.2672 0.1590 0.1314 1
H H5 4 0.3179 0.7286 0.5133 1
Se Se6 4 0.2668 0.2117 0.4309 1
O O7 4 0.1009 0.1369 0.8939 1
O O8 4 0.1659 0.0424 0.3549 1
O O9 4 0.1829 0.7376 0.4658 1
O O10 4 0.2179 0.0474 0.1437 1
O O11 4 0.3370 0.1767 0.5761 1
O O12 4 0.4436 0.2282 0.8873 1
] | 2.943 | 0.006 | 0.5437 | 0.0101 |
MP | H2Os3C8(SO4)2 | data_[H8Os12C32S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2839]
_cell_length_b [12.7355]
_cell_length_c [11.6875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1025]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H2Os3C8(SO4)2]
_chemical_formula_sum '[H8 Os12 C32 S8 O32]'
_cell_volume [1655.7219]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1202 0.1752 0.2059 1
Os Os1 8 0.1256 0.3331 0.1986 1
Os Os2 4 0.0000 0.1667 0.2500 1
C C3 8 0.0822 0.0640 0.3725 1
C C4 8 0.1297 0.3187 0.0367 1
C C5 8 0.1309 0.4808 0.1924 1
C C6 8 0.2018 0.1745 0.7143 1
S S7 8 0.0931 0.3166 0.3898 1
O O8 8 0.0979 0.1733 0.6634 1
O O9 8 0.1312 0.3124 0.9384 1
O O10 8 0.1315 0.4281 0.6884 1
O O11 8 0.1343 0.0004 0.9470 1
] | 2.667 | 0.158 | 0.5206 | 0.1311 |
MP | MnFe(PO4)2 | data_[Mn2Fe2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.9741]
_cell_length_b [4.8893]
_cell_length_c [9.9218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [MnFe(PO4)2]
_chemical_formula_sum '[Mn2 Fe2 P4 O16]'
_cell_volume [289.8056]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.3172 0.2170 1
Fe Fe1 2 0.5000 0.2078 0.7781 1
P P2 2 0.0000 0.1648 0.9002 1
P P3 2 0.5000 0.3397 0.0978 1
O O4 4 0.2037 0.0238 0.8296 1
O O5 4 0.3004 0.4895 0.1722 1
O O6 2 0.0000 0.1091 0.0533 1
O O7 2 0.0000 0.4792 0.8797 1
O O8 2 0.5000 0.0325 0.1220 1
O O9 2 0.5000 0.4068 0.9478 1
] | 1.001 | 0.019 | 0.3151 | 0.0254 |
MP | LaPbNO5 | data_[La2Pb2N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.5453]
_cell_length_b [4.7021]
_cell_length_c [3.8831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LaPbNO5]
_chemical_formula_sum '[La2 Pb2 N2 O10]'
_cell_volume [261.1377]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.3301 0.5000 0.8247 1
Pb Pb1 2 0.1777 0.0000 0.2075 1
N N2 2 0.4836 0.0000 0.5343 1
O O3 4 0.4472 0.2336 0.4118 1
O O4 2 0.0535 0.5000 0.7750 1
O O5 2 0.2456 0.5000 0.2649 1
O O6 2 0.2731 0.0000 0.7781 1
] | 2.342 | 0.021 | 0.4906 | 0.0275 |
MP | Zn2Hg2H2S2O11 | data_[Zn8Hg8H8S8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
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 [Pbcm]
_cell_length_a [6.2082]
_cell_length_b [11.4197]
_cell_length_c [13.2706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Zn2Hg2H2S2O11]
_chemical_formula_sum '[Zn8 Hg8 H8 S8 O44]'
_cell_volume [940.8333]
_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 8 0.0170 0.1660 0.1247 1
Hg Hg1 4 0.2026 0.0814 0.7500 1
Hg Hg2 4 0.4777 0.6695 0.2500 1
H H3 8 0.3059 0.1922 0.5307 1
S S4 8 0.2691 0.5899 0.5776 1
O O5 8 0.1122 0.6643 0.6349 1
O O6 8 0.2221 0.5959 0.0323 1
O O7 8 0.2469 0.0331 0.1148 1
O O8 8 0.4909 0.6307 0.5986 1
O O9 4 0.1673 0.6017 0.2500 1
O O10 4 0.2038 0.2500 0.0000 1
O O11 4 0.2114 0.2330 0.2500 1
] | 2.222 | 0.0 | 0.4787 | 0.0 |
MP | CaGd4O7 | data_[Ca4Gd16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2158]
_cell_length_b [9.2081]
_cell_length_c [11.6372]
_cell_angle_alpha [72.5046]
_cell_angle_beta [80.9860]
_cell_angle_gamma [89.9482]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaGd4O7]
_chemical_formula_sum '[Ca4 Gd16 O28]'
_cell_volume [727.4651]
_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 2 0.1102 0.3242 0.5636 1
Ca Ca1 2 0.2898 0.0703 0.8399 1
Gd Gd2 2 0.0192 0.7174 0.9291 1
Gd Gd3 2 0.0927 0.8699 0.6246 1
Gd Gd4 2 0.1877 0.5007 0.2406 1
Gd Gd5 2 0.2109 0.9345 0.1555 1
Gd Gd6 2 0.3086 0.4962 0.7606 1
Gd Gd7 2 0.3911 0.6737 0.4375 1
Gd Gd8 2 0.4058 0.1307 0.3732 1
Gd Gd9 2 0.4839 0.2841 0.0698 1
O O10 2 0.0268 0.4746 0.8856 1
O O11 2 0.0500 0.9755 0.7831 1
O O12 2 0.1080 0.5874 0.6010 1
O O13 2 0.1274 0.1164 0.4978 1
O O14 2 0.1781 0.7094 0.3095 1
O O15 2 0.1938 0.2624 0.2302 1
O O16 2 0.2480 0.8190 0.0065 1
O O17 2 0.2505 0.1770 0.9994 1
O O18 2 0.3087 0.7377 0.7728 1
O O19 2 0.3346 0.2939 0.6878 1
O O20 2 0.3775 0.8811 0.4993 1
O O21 2 0.4071 0.4200 0.4025 1
O O22 2 0.4407 0.0216 0.2185 1
O O23 2 0.4691 0.5246 0.1151 1
] | 2.882 | 0.043 | 0.5387 | 0.0483 |
MP | BiPbClO2 | data_[Bi4Pb4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7156]
_cell_length_b [12.6836]
_cell_length_c [5.6543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BiPbClO2]
_chemical_formula_sum '[Bi4 Pb4 Cl4 O8]'
_cell_volume [409.9105]
_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 0.0876 0.2500 1
Pb Pb1 4 0.0000 0.3932 0.2500 1
Cl Cl2 4 0.0000 0.2539 0.7500 1
O O3 8 0.2377 0.0000 0.0000 1
] | 2.074 | 0.0 | 0.4632 | 0.0 |
MP | K3V3(BiO6)2 | data_[K12V12Bi8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.1539]
_cell_length_b [14.1104]
_cell_length_c [7.2880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3V3(BiO6)2]
_chemical_formula_sum '[K12 V12 Bi8 O48]'
_cell_volume [1337.9083]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0116 0.7500 1
K K1 4 0.0000 0.2727 0.7500 1
K K2 4 0.0000 0.5000 0.0000 1
V V3 8 0.2425 0.1087 0.1375 1
V V4 4 0.0000 0.2467 0.2500 1
Bi Bi5 8 0.2340 0.1488 0.6541 1
O O6 8 0.0694 0.1716 0.4538 1
O O7 8 0.0770 0.3187 0.1762 1
O O8 8 0.1430 0.4347 0.8503 1
O O9 8 0.1677 0.0144 0.1522 1
O O10 8 0.1776 0.1641 0.9033 1
O O11 8 0.2364 0.3117 0.6556 1
] | 2.943 | 0.0 | 0.5437 | 0.0 |
MP | SrH2(CO2)2 | data_[Sr4H8C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.0013]
_cell_length_b [7.3852]
_cell_length_c [8.8473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SrH2(CO2)2]
_chemical_formula_sum '[Sr4 H8 C8 O16]'
_cell_volume [457.4561]
_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 0.0041 0.2412 0.6646 1
H H1 4 0.0280 0.9958 0.2786 1
H H2 4 0.2099 0.2935 0.0108 1
C C3 4 0.1139 0.5569 0.1994 1
C C4 4 0.2304 0.1446 0.0082 1
O O5 4 0.1256 0.6846 0.1032 1
O O6 4 0.1380 0.0585 0.9075 1
O O7 4 0.1549 0.9219 0.6042 1
O O8 4 0.2438 0.5025 0.7734 1
] | 4.679 | 0.133 | 0.6566 | 0.1153 |
MP | Gd3Ga5O12 | data_[Gd24Ga40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.5516]
_cell_length_b [12.5516]
_cell_length_c [12.5516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Gd3Ga5O12]
_chemical_formula_sum '[Gd24 Ga40 O96]'
_cell_volume [1977.3898]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 24 0.0000 0.2500 0.1250 1
Ga Ga1 24 0.0000 0.2500 0.3750 1
Ga Ga2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0274 0.9473 0.8498 1
] | 2.904 | 0.0 | 0.5405 | 0.0 |
MP | CaMn25FeSi4SbO44 | data_[Ca2Mn50Fe2Si8Sb2O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [25.5562]
_cell_length_b [6.7880]
_cell_length_c [11.7517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaMn25FeSi4SbO44]
_chemical_formula_sum '[Ca2 Mn50 Fe2 Si8 Sb2 O88]'
_cell_volume [1811.0217]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.4999 0.0000 0.4994 1
Mn Mn1 4 0.0000 0.2495 0.7507 1
Mn Mn2 4 0.0001 0.2494 0.2492 1
Mn Mn3 4 0.1165 0.2487 0.7001 1
Mn Mn4 4 0.1172 0.2498 0.2007 1
Mn Mn5 4 0.2499 0.2458 0.4941 1
Mn Mn6 4 0.2502 0.2459 0.0058 1
Mn Mn7 4 0.3822 0.2508 0.2981 1
Mn Mn8 4 0.3845 0.2497 0.8012 1
Mn Mn9 2 0.0000 0.0000 0.0005 1
Mn Mn10 2 0.0010 0.5000 0.0009 1
Mn Mn11 2 0.1167 0.0000 0.9500 1
Mn Mn12 2 0.1170 0.5000 0.4492 1
Mn Mn13 2 0.2500 0.5000 0.2498 1
Mn Mn14 2 0.2503 0.0000 0.7502 1
Mn Mn15 2 0.3826 0.0000 0.5501 1
Mn Mn16 2 0.3840 0.5000 0.0505 1
Mn Mn17 2 0.4991 0.5000 0.4990 1
Fe Fe18 2 0.2502 0.0000 0.2501 1
Si Si19 2 0.1321 0.5000 0.9664 1
Si Si20 2 0.1322 0.0000 0.4644 1
Si Si21 2 0.3680 0.5000 0.5341 1
Si Si22 2 0.3681 0.0000 0.0352 1
Sb Sb23 2 0.2500 0.5000 0.7500 1
O O24 4 0.0276 0.2033 0.6267 1
O O25 4 0.0290 0.2892 0.1251 1
O O26 4 0.1071 0.3005 0.8759 1
O O27 4 0.1079 0.1985 0.3728 1
O O28 4 0.2035 0.2366 0.2821 1
O O29 4 0.2052 0.2688 0.7813 1
O O30 4 0.2955 0.2704 0.7199 1
O O31 4 0.2959 0.2383 0.2166 1
O O32 4 0.3925 0.1987 0.1265 1
O O33 4 0.3930 0.3007 0.6247 1
O O34 4 0.4704 0.2948 0.3715 1
O O35 4 0.4736 0.2080 0.8767 1
O O36 2 0.0277 0.5000 0.3286 1
O O37 2 0.0287 0.0000 0.8370 1
O O38 2 0.0997 0.0000 0.0990 1
O O39 2 0.1026 0.5000 0.6033 1
O O40 2 0.1068 0.0000 0.5711 1
O O41 2 0.1080 0.5000 0.0758 1
O O42 2 0.2028 0.0000 0.0443 1
O O43 2 0.2044 0.5000 0.0369 1
O O44 2 0.2048 0.0000 0.5385 1
O O45 2 0.2062 0.5000 0.5528 1
O O46 2 0.2945 0.5000 0.9466 1
O O47 2 0.2955 0.0000 0.9619 1
O O48 2 0.2957 0.5000 0.4627 1
O O49 2 0.2966 0.0000 0.4559 1
O O50 2 0.3922 0.5000 0.4250 1
O O51 2 0.3932 0.0000 0.9280 1
O O52 2 0.3955 0.0000 0.3961 1
O O53 2 0.4030 0.5000 0.9019 1
O O54 2 0.4703 0.0000 0.6677 1
O O55 2 0.4739 0.5000 0.1673 1
] | 0.018 | 0.052 | 0.0168 | 0.056 |
MP | Sn2P2O7 | data_[Sn24P24O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [21.7514]
_cell_length_b [9.7943]
_cell_length_c [9.6568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Sn2P2O7]
_chemical_formula_sum '[Sn24 P24 O84]'
_cell_volume [1993.2242]
_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
[
Sn Sn0 4 0.0006 0.1934 0.0097 1
Sn Sn1 4 0.1641 0.3138 0.1631 1
Sn Sn2 4 0.1734 0.3075 0.6779 1
Sn Sn3 4 0.3274 0.1943 0.3243 1
Sn Sn4 4 0.3364 0.1829 0.8359 1
Sn Sn5 4 0.4983 0.3119 0.9911 1
P P6 4 0.0643 0.4843 0.8501 1
P P7 4 0.1000 0.0113 0.3192 1
P P8 4 0.2365 0.0159 0.5287 1
P P9 4 0.2615 0.4825 0.4723 1
P P10 4 0.3978 0.4881 0.6769 1
P P11 4 0.4332 0.0186 0.1455 1
O O12 4 0.0483 0.0008 0.4047 1
O O13 4 0.0521 0.3796 0.4128 1
O O14 4 0.0818 0.3662 0.9586 1
O O15 4 0.0848 0.1343 0.2150 1
O O16 4 0.1120 0.1234 0.7527 1
O O17 4 0.1139 0.4950 0.7590 1
O O18 4 0.1640 0.0538 0.4402 1
O O19 4 0.2219 0.4924 0.5846 1
O O20 4 0.2392 0.1176 0.1135 1
O O21 4 0.2441 0.3559 0.3753 1
O O22 4 0.2544 0.1433 0.6246 1
O O23 4 0.2584 0.3824 0.8899 1
O O24 4 0.2771 0.0046 0.4177 1
O O25 4 0.3337 0.4440 0.5567 1
O O26 4 0.3842 0.0115 0.2389 1
O O27 4 0.3855 0.3773 0.2430 1
O O28 4 0.4135 0.3667 0.7827 1
O O29 4 0.4165 0.1351 0.0359 1
O O30 4 0.4440 0.1203 0.5849 1
O O31 4 0.4494 0.4979 0.5913 1
O O32 4 0.4991 0.0767 0.2471 1
] | 2.551 | 0.079 | 0.5102 | 0.0775 |
MP | Sb2ClO2F11 | data_[Sb8Cl4O8F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7763]
_cell_length_b [10.5350]
_cell_length_c [15.0762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2ClO2F11]
_chemical_formula_sum '[Sb8 Cl4 O8 F44]'
_cell_volume [1100.1001]
_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
[
Sb Sb0 4 0.1103 0.5376 0.7738 1
Sb Sb1 4 0.2833 0.1630 0.1057 1
Cl Cl2 4 0.2768 0.6674 0.1102 1
O O3 4 0.2356 0.5457 0.0639 1
O O4 4 0.3991 0.7487 0.5908 1
F F5 4 0.0266 0.5904 0.1945 1
F F6 4 0.0459 0.2289 0.0028 1
F F7 4 0.1156 0.6537 0.8712 1
F F8 4 0.1161 0.0921 0.1692 1
F F9 4 0.1245 0.0968 0.8297 1
F F10 4 0.2392 0.0040 0.0411 1
F F11 4 0.2511 0.6469 0.7292 1
F F12 4 0.3094 0.1908 0.6840 1
F F13 4 0.3461 0.0408 0.3633 1
F F14 4 0.4347 0.2284 0.0479 1
F F15 4 0.4962 0.5912 0.2808 1
] | 1.832 | 0.0 | 0.4359 | 0.0 |
MP | Tb4CdPd | data_[Tb64Cd16Pd16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [13.8132]
_cell_length_b [13.8132]
_cell_length_c [13.8132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Tb4CdPd]
_chemical_formula_sum '[Tb64 Cd16 Pd16]'
_cell_volume [2635.5955]
_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
[
Tb Tb0 24 0.0000 0.0000 0.3161 1
Tb Tb1 24 0.0607 0.2500 0.2500 1
Tb Tb2 16 0.1033 0.1033 0.8967 1
Cd Cd3 16 0.1680 0.1680 0.6680 1
Pd Pd4 16 0.1059 0.1059 0.1059 1
] | 0.028 | 0.0 | 0.0239 | 0.0 |
MP | MgAl2SiO7 | data_[Mg2Al4Si2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [P-1]
_cell_length_a [5.5316]
_cell_length_b [5.5797]
_cell_length_c [8.9516]
_cell_angle_alpha [82.8575]
_cell_angle_beta [76.6381]
_cell_angle_gamma [60.3752]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgAl2SiO7]
_chemical_formula_sum '[Mg2 Al4 Si2 O14]'
_cell_volume [233.6518]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.1620 0.1752 0.4979 1
Al Al1 1 0.0000 0.0000 0.0000 1
Al Al2 1 0.5000 0.0000 0.0000 1
Al Al3 1 0.5000 0.5000 0.0000 1
Al Al4 1 0.5000 0.5000 0.5000 1
Si Si5 2 0.0680 0.5001 0.8118 1
O O6 2 0.1331 0.5008 0.6214 1
O O7 2 0.2066 0.1771 0.8745 1
O O8 2 0.2101 0.6630 0.8718 1
O O9 2 0.2409 0.8094 0.4033 1
O O10 2 0.2787 0.3361 0.1264 1
O O11 2 0.2986 0.8306 0.0967 1
O O12 2 0.4480 0.8105 0.5902 1
] | 0.028 | 0.214 | 0.0239 | 0.1639 |
MP | Sr4Al6MoO16 | data_[Sr64Al96Mo16O256]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [19.1088]
_cell_length_b [19.1088]
_cell_length_c [19.0037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Sr4Al6MoO16]
_chemical_formula_sum '[Sr64 Al96 Mo16 O256]'
_cell_volume [6939.1270]
_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
[
Sr Sr0 32 0.1227 0.1293 0.5066 1
Sr Sr1 16 0.1220 0.1220 0.7500 1
Sr Sr2 16 0.1295 0.1295 0.2500 1
Al Al3 32 0.0033 0.6258 0.1253 1
Al Al4 32 0.1251 0.2472 0.1212 1
Al Al5 16 0.2462 0.2462 0.7500 1
Al Al6 8 0.0000 0.0000 0.0000 1
Al Al7 8 0.0000 0.0000 0.2500 1
Mo Mo8 16 0.0010 0.2500 0.3750 1
O O9 32 0.0004 0.0805 0.2051 1
O O10 32 0.0005 0.5807 0.7057 1
O O11 32 0.0543 0.1733 0.8731 1
O O12 32 0.0561 0.7490 0.7981 1
O O13 32 0.0717 0.3214 0.1261 1
O O14 32 0.0875 0.1633 0.1246 1
O O15 32 0.1616 0.7488 0.5364 1
O O16 32 0.1800 0.2499 0.1953 1
] | 3.562 | 0.0 | 0.5894 | 0.0 |
MP | Li4Mn3P3O12F | data_[Li8Mn6P6O24F2]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.5048]
_cell_length_b [8.5048]
_cell_length_c [8.5048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Li4Mn3P3O12F]
_chemical_formula_sum '[Li8 Mn6 P6 O24 F2]'
_cell_volume [615.1766]
_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 8 0.1424 0.1424 0.1424 1
Mn Mn1 6 0.0000 0.5000 0.2500 1
P P2 6 0.0000 0.2500 0.5000 1
O O3 24 0.0968 0.1487 0.3821 1
F F4 2 0.0000 0.0000 0.0000 1
] | 3.576 | 0.074 | 0.5904 | 0.0737 |
MP | Co2Hg2H2S2O11 | data_[Co8Hg8H8S8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Hg 2.0000 1.5000 1.2450
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 [Pbcm]
_cell_length_a [6.1962]
_cell_length_b [11.3715]
_cell_length_c [13.3294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Co2Hg2H2S2O11]
_chemical_formula_sum '[Co8 Hg8 H8 S8 O44]'
_cell_volume [939.1948]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.0193 0.1687 0.1245 1
Hg Hg1 4 0.2009 0.0801 0.7500 1
Hg Hg2 4 0.4763 0.6701 0.2500 1
H H3 8 0.3087 0.1912 0.5293 1
S S4 8 0.2666 0.5893 0.5771 1
O O5 8 0.1150 0.6662 0.6359 1
O O6 8 0.2135 0.5949 0.0316 1
O O7 8 0.2419 0.0331 0.1161 1
O O8 8 0.4908 0.6284 0.5956 1
O O9 4 0.1637 0.6036 0.2500 1
O O10 4 0.2058 0.2500 0.0000 1
O O11 4 0.2118 0.2337 0.2500 1
] | 1.651 | 0.161 | 0.4137 | 0.133 |
MP | K2RbGaBr6 | data_[K8Rb4Ga4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5666]
_cell_length_b [11.5666]
_cell_length_c [11.5666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2RbGaBr6]
_chemical_formula_sum '[K8 Rb4 Ga4 Br24]'
_cell_volume [1547.4623]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2216 1
] | 2.325 | 0.155 | 0.4889 | 0.1293 |
MP | CsNa2Sb | data_[Cs2Na4Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [14.0692]
_cell_length_b [14.6572]
_cell_length_c [20.5933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CsNa2Sb]
_chemical_formula_sum '[Cs2 Na4 Sb2]'
_cell_volume [4246.6434]
_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 0.0000 0.5000 0.5000 1
Na Na1 4 0.2122 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.0000 0.0000 1
] | 0.0 | 1.051 | 0.0 | 0.4673 |
MP | Ba2V(SiO4)2 | data_[Ba4V2Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [8.6050]
_cell_length_b [8.6050]
_cell_length_c [5.3328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Ba2V(SiO4)2]
_chemical_formula_sum '[Ba4 V2 Si4 O16]'
_cell_volume [394.8707]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1717 0.6717 0.9957 1
V V1 2 0.0000 0.0000 0.5387 1
Si Si2 4 0.1295 0.3705 0.5196 1
O O3 8 0.0774 0.2064 0.6529 1
O O4 4 0.1292 0.3708 0.2177 1
O O5 2 0.0000 0.0000 0.2256 1
O O6 2 0.0000 0.5000 0.6312 1
] | 2.634 | 0.0 | 0.5177 | 0.0 |
MP | Li5NbO5 | data_[Li20Nb4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.7530]
_cell_length_b [9.3946]
_cell_length_c [9.0920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li5NbO5]
_chemical_formula_sum '[Li20 Nb4 O20]'
_cell_volume [475.6657]
_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 0.1314 0.1728 0.5613 1
Li Li1 8 0.1608 0.3841 0.0423 1
Li Li2 4 0.0000 0.3280 0.7500 1
Nb Nb3 4 0.0000 0.0878 0.2500 1
O O4 8 0.1550 0.1712 0.1055 1
O O5 8 0.1838 0.3870 0.5886 1
O O6 4 0.0000 0.1137 0.7500 1
] | 3.924 | 0.017 | 0.613 | 0.0232 |
MP | Rb2(PSe2)3 | data_[Rb16P24Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [16.9975]
_cell_length_b [10.8567]
_cell_length_c [15.6064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Rb2(PSe2)3]
_chemical_formula_sum '[Rb16 P24 Se48]'
_cell_volume [2879.9601]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0255 0.7615 0.3020 1
Rb Rb1 4 0.0894 0.2673 0.3419 1
Rb Rb2 4 0.1634 0.7623 0.0198 1
Rb Rb3 4 0.2215 0.2755 0.0442 1
P P4 4 0.0326 0.0638 0.0617 1
P P5 4 0.0663 0.7098 0.6922 1
P P6 4 0.0840 0.0455 0.5583 1
P P7 4 0.1617 0.4648 0.7958 1
P P8 4 0.1790 0.8019 0.6623 1
P P9 4 0.2232 0.5763 0.2991 1
Se Se10 4 0.0107 0.7338 0.5570 1
Se Se11 4 0.0522 0.2381 0.5703 1
Se Se12 4 0.0816 0.5141 0.8972 1
Se Se13 4 0.0865 0.0447 0.9372 1
Se Se14 4 0.1036 0.0218 0.1727 1
Se Se15 4 0.1113 0.5138 0.6613 1
Se Se16 4 0.1376 0.0000 0.6918 1
Se Se17 4 0.1475 0.5299 0.1925 1
Se Se18 4 0.1587 0.9890 0.4543 1
Se Se19 4 0.1767 0.5605 0.4275 1
Se Se20 4 0.1984 0.2758 0.7840 1
Se Se21 4 0.2350 0.7803 0.7979 1
] | 1.597 | 0.0 | 0.4067 | 0.0 |
MP | La2Te4O11 | data_[La8Te16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9418]
_cell_length_b [5.3618]
_cell_length_c [16.7770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La2Te4O11]
_chemical_formula_sum '[La8 Te16 O44]'
_cell_volume [1126.8067]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1189 0.2524 0.5387 1
Te Te1 8 0.1176 0.2739 0.2005 1
Te Te2 8 0.1332 0.2813 0.8738 1
O O3 8 0.0257 0.4097 0.1026 1
O O4 8 0.0740 0.1201 0.9529 1
O O5 8 0.1455 0.0489 0.6704 1
O O6 8 0.2070 0.4607 0.4434 1
O O7 8 0.2478 0.4289 0.1281 1
O O8 4 0.0000 0.1474 0.2500 1
] | 3.35 | 0.0 | 0.5746 | 0.0 |
MP | Ga2SnGeS6 | data_[Ga32Sn16Ge16S96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [7.2590]
_cell_length_b [45.7472]
_cell_length_c [12.0599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ga2SnGeS6]
_chemical_formula_sum '[Ga32 Sn16 Ge16 S96]'
_cell_volume [4004.8525]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 16 0.0099 0.3170 0.5850 1
Ga Ga1 16 0.0344 0.3661 0.3571 1
Sn Sn2 16 0.0325 0.1764 0.5026 1
Ge Ge3 8 0.0000 0.0000 0.2893 1
Ge Ge4 8 0.0000 0.0000 0.7809 1
S S5 16 0.0023 0.4598 0.3845 1
S S6 16 0.0024 0.1316 0.6662 1
S S7 16 0.0046 0.3565 0.6908 1
S S8 16 0.0065 0.2452 0.4194 1
S S9 16 0.0135 0.4608 0.9012 1
S S10 16 0.0911 0.3187 0.4046 1
] | 0.968 | 0.042 | 0.309 | 0.0474 |
MP | Ba3Nb2CoO9 | data_[Ba6Nb4Co2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2154]
_cell_length_b [5.8207]
_cell_length_c [7.2062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3213]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Nb2CoO9]
_chemical_formula_sum '[Ba6 Nb4 Co2 O18]'
_cell_volume [428.3712]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1681 0.5000 0.3344 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Nb Nb2 4 0.1648 0.5000 0.8220 1
Co Co3 2 0.0000 0.0000 0.5000 1
O O4 8 0.0816 0.2542 0.6745 1
O O5 4 0.1780 0.0000 0.3252 1
O O6 4 0.2500 0.2500 0.0000 1
O O7 2 0.0000 0.5000 0.0000 1
] | 1.688 | 0.002 | 0.4184 | 0.0042 |
MP | Sr(GaS2)2 | data_[Sr4Ga8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [6.0558]
_cell_length_b [10.5426]
_cell_length_c [10.6791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Sr(GaS2)2]
_chemical_formula_sum '[Sr4 Ga8 S16]'
_cell_volume [681.7991]
_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 0.0000 0.5000 0.2500 1
Ga Ga1 8 0.0010 0.2383 0.0000 1
S S2 8 0.2334 0.4148 0.5000 1
S S3 8 0.2500 0.2500 0.1634 1
] | 2.688 | 0.013 | 0.5224 | 0.0188 |
MP | Sr2YNbO6 | data_[Sr4Y2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8584]
_cell_length_b [5.9632]
_cell_length_c [10.1724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2YNbO6]
_chemical_formula_sum '[Sr4 Y2 Nb2 O12]'
_cell_volume [291.2399]
_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 0.2586 0.0396 0.7493 1
Y Y1 2 0.0000 0.0000 0.0000 1
Nb Nb2 2 0.5000 0.0000 0.5000 1
O O3 4 0.1804 0.0268 0.2647 1
O O4 4 0.2662 0.6961 0.0425 1
O O5 4 0.3536 0.2236 0.0471 1
] | 3.225 | 0.0 | 0.5655 | 0.0 |
MP | Li10V(SiO5)2 | data_[Li40V4Si8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [30.0065]
_cell_length_b [6.1359]
_cell_length_c [5.1464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0286]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li10V(SiO5)2]
_chemical_formula_sum '[Li40 V4 Si8 O40]'
_cell_volume [935.7988]
_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 0.0660 0.2829 0.8884 1
Li Li1 8 0.1320 0.2192 0.2336 1
Li Li2 8 0.1955 0.2424 0.6007 1
Li Li3 4 0.0096 0.5000 0.2600 1
Li Li4 4 0.1315 0.0000 0.7786 1
Li Li5 4 0.1757 0.5000 0.9324 1
Li Li6 4 0.2313 0.5000 0.3255 1
V V7 4 0.0364 0.0000 0.2165 1
Si Si8 4 0.1008 0.5000 0.5070 1
Si Si9 4 0.2200 0.0000 0.1288 1
O O10 8 0.1295 0.2814 0.6219 1
O O11 8 0.1944 0.2242 0.2172 1
O O12 4 0.0000 0.2404 0.0000 1
O O13 4 0.0508 0.5000 0.6006 1
O O14 4 0.0920 0.0000 0.0623 1
O O15 4 0.0962 0.5000 0.1814 1
O O16 4 0.2146 0.0000 0.8057 1
O O17 4 0.2294 0.5000 0.7211 1
] | 0.854 | 0.091 | 0.287 | 0.0864 |
MP | ScNb(PbO3)2 | data_[Sc4Nb4Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
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 [Fm-3m]
_cell_length_a [8.2285]
_cell_length_b [8.2285]
_cell_length_c [8.2285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ScNb(PbO3)2]
_chemical_formula_sum '[Sc4 Nb4 Pb8 O24]'
_cell_volume [557.1285]
_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 0.0000 0.0000 0.0000 1
Nb Nb1 4 0.0000 0.0000 0.5000 1
Pb Pb2 8 0.2500 0.2500 0.2500 1
O O3 24 0.0000 0.0000 0.2552 1
] | 2.575 | 0.044 | 0.5124 | 0.0492 |
MP | PrBO3 | data_[Pr4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8375]
_cell_length_b [5.0955]
_cell_length_c [8.2293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrBO3]
_chemical_formula_sum '[Pr4 B4 O12]'
_cell_volume [244.7805]
_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 0.2414 0.2500 0.5838 1
B B1 4 0.0847 0.2500 0.2386 1
O O2 8 0.0897 0.0158 0.3234 1
O O3 4 0.0981 0.2500 0.0710 1
] | 4.653 | 0.0 | 0.6552 | 0.0 |
MP | GdZr3F15 | data_[Gd4Zr12F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2588]
_cell_length_b [8.2657]
_cell_length_c [16.5234]
_cell_angle_alpha [100.1924]
_cell_angle_beta [100.1781]
_cell_angle_gamma [100.1677]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GdZr3F15]
_chemical_formula_sum '[Gd4 Zr12 F60]'
_cell_volume [1067.2747]
_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 2 0.2498 0.6778 0.4112 1
Gd Gd1 2 0.3236 0.1778 0.8747 1
Zr Zr2 2 0.1755 0.7498 0.1601 1
Zr Zr3 2 0.1776 0.7485 0.6627 1
Zr Zr4 2 0.2452 0.6760 0.9119 1
Zr Zr5 2 0.2494 0.2490 0.6233 1
Zr Zr6 2 0.2521 0.2505 0.1258 1
Zr Zr7 2 0.3219 0.1765 0.3732 1
F F8 2 0.0032 0.7832 0.3894 1
F F9 2 0.0045 0.7722 0.8866 1
F F10 2 0.0247 0.4529 0.3667 1
F F11 2 0.0351 0.4658 0.8801 1
F F12 2 0.0358 0.1527 0.8400 1
F F13 2 0.0540 0.1537 0.3431 1
F F14 2 0.1497 0.6877 0.5343 1
F F15 2 0.1503 0.6861 0.0264 1
F F16 2 0.1771 0.6548 0.2662 1
F F17 2 0.1888 0.6521 0.7793 1
F F18 2 0.2178 0.2223 0.9999 1
F F19 2 0.2224 0.2261 0.4956 1
F F20 2 0.2238 0.9947 0.1119 1
F F21 2 0.2239 0.9937 0.6121 1
F F22 2 0.2441 0.9519 0.7624 1
F F23 2 0.2523 0.9674 0.2681 1
F F24 2 0.2748 0.2808 0.7497 1
F F25 2 0.2752 0.2743 0.2537 1
F F26 2 0.2755 0.5047 0.1363 1
F F27 2 0.2765 0.5074 0.6397 1
F F28 2 0.3109 0.9326 0.9242 1
F F29 2 0.3179 0.9636 0.4224 1
F F30 2 0.3448 0.4635 0.9083 1
F F31 2 0.3490 0.4337 0.4058 1
F F32 2 0.4318 0.8153 0.1754 1
F F33 2 0.4470 0.8119 0.6741 1
F F34 2 0.4518 0.7460 0.0130 1
F F35 2 0.4734 0.7540 0.5240 1
F F36 2 0.4951 0.7246 0.8603 1
F F37 2 0.4972 0.7247 0.3595 1
] | 4.458 | 0.0 | 0.6445 | 0.0 |
MP | UP3H7O8 | data_[U4P12H28O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2526]
_cell_length_b [7.3438]
_cell_length_c [17.7435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [UP3H7O8]
_chemical_formula_sum '[U4 P12 H28 O32]'
_cell_volume [945.0393]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.1955 0.0210 0.3768 1
P P1 4 0.0586 0.6120 0.4748 1
P P2 4 0.1322 0.1948 0.6267 1
P P3 4 0.2114 0.3547 0.2276 1
H H4 4 0.0142 0.5598 0.4003 1
H H5 4 0.0831 0.9333 0.5600 1
H H6 4 0.1077 0.6802 0.7026 1
H H7 4 0.2055 0.2682 0.5599 1
H H8 4 0.2267 0.8039 0.1809 1
H H9 4 0.2269 0.4951 0.2819 1
H H10 4 0.2376 0.5431 0.4880 1
O O11 4 0.0325 0.8009 0.8443 1
O O12 4 0.0699 0.8222 0.4777 1
O O13 4 0.0764 0.0255 0.9702 1
O O14 4 0.0984 0.9857 0.6124 1
O O15 4 0.1018 0.4305 0.1605 1
O O16 4 0.1029 0.2104 0.4311 1
O O17 4 0.1320 0.1831 0.2652 1
O O18 4 0.2130 0.1719 0.8256 1
] | 2.253 | 0.093 | 0.4818 | 0.0879 |
MP | BaVP2(H2O5)2 | data_[Ba4V4P8H16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9852]
_cell_length_b [6.4937]
_cell_length_c [14.1863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaVP2(H2O5)2]
_chemical_formula_sum '[Ba4 V4 P8 H16 O40]'
_cell_volume [806.9552]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2920 0.6371 0.4469 1
V V1 4 0.3134 0.5183 0.1823 1
P P2 4 0.0396 0.1154 0.3865 1
P P3 4 0.3411 0.0044 0.2372 1
H H4 4 0.1244 0.0821 0.2768 1
H H5 4 0.1441 0.1657 0.0299 1
H H6 4 0.3626 0.1444 0.4155 1
H H7 4 0.4328 0.1620 0.5506 1
O O8 4 0.0345 0.1427 0.2728 1
O O9 4 0.0672 0.1584 0.9389 1
O O10 4 0.1178 0.5344 0.1618 1
O O11 4 0.1717 0.5207 0.9801 1
O O12 4 0.2677 0.5200 0.8016 1
O O13 4 0.2831 0.2014 0.1582 1
O O14 4 0.2997 0.6775 0.6515 1
O O15 4 0.4153 0.2421 0.4837 1
O O16 4 0.4248 0.5087 0.3265 1
O O17 4 0.4824 0.5132 0.1637 1
] | 2.549 | 0.002 | 0.51 | 0.0042 |
MP | SrP3 | data_[Sr4P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2399]
_cell_length_b [7.3526]
_cell_length_c [5.7441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrP3]
_chemical_formula_sum '[Sr4 P12]'
_cell_volume [358.1528]
_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 0.1630 0.5000 0.8525 1
P P1 8 0.1401 0.2549 0.3209 1
P P2 4 0.0114 0.0000 0.3092 1
] | 0.0 | 0.005 | 0.0 | 0.0088 |
MP | CoH22N7(ClO2)4 | data_[Co2H44N14Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.9563]
_cell_length_b [7.3065]
_cell_length_c [10.3010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CoH22N7(ClO2)4]
_chemical_formula_sum '[Co2 H44 N14 Cl8 O16]'
_cell_volume [929.0052]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0542 0.0000 0.1764 1
H H1 4 0.0498 0.4261 0.5746 1
H H2 4 0.0941 0.1165 0.9002 1
H H3 4 0.0956 0.3257 0.1686 1
H H4 4 0.1828 0.2069 0.1453 1
H H5 4 0.3384 0.2195 0.7579 1
H H6 4 0.3474 0.3659 0.8910 1
H H7 4 0.3605 0.1474 0.9302 1
H H8 4 0.3753 0.3865 0.1490 1
H H9 4 0.4425 0.1071 0.4651 1
H H10 4 0.4610 0.2520 0.9159 1
H H11 2 0.0959 0.0000 0.7583 1
H H12 2 0.2053 0.0000 0.9323 1
N N13 4 0.1008 0.2151 0.1103 1
N N14 4 0.3763 0.2471 0.8685 1
N N15 2 0.1200 0.0000 0.8688 1
N N16 2 0.4083 0.5000 0.1267 1
N N17 2 0.4950 0.0000 0.4681 1
Cl Cl18 2 0.1199 0.5000 0.7982 1
Cl Cl19 2 0.1765 0.0000 0.5591 1
Cl Cl20 2 0.3353 0.5000 0.4667 1
Cl Cl21 2 0.3558 0.0000 0.0912 1
O O22 4 0.1469 0.1627 0.6137 1
O O23 4 0.3682 0.3370 0.4144 1
O O24 2 0.1213 0.0000 0.3991 1
O O25 2 0.2182 0.5000 0.4101 1
O O26 2 0.2940 0.0000 0.6107 1
O O27 2 0.3890 0.5000 0.6283 1
] | 1.128 | 0.605 | 0.3372 | 0.3346 |
MP | H5IO6 | data_[H20I4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9432]
_cell_length_b [18.3221]
_cell_length_c [5.4638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H5IO6]
_chemical_formula_sum '[H20 I4 O24]'
_cell_volume [458.9895]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0394 0.2391 0.0317 1
H H1 2 0.0806 0.5277 0.3744 1
H H2 2 0.1300 0.9434 0.4847 1
H H3 2 0.1547 0.8107 0.7024 1
H H4 2 0.1764 0.0238 0.1475 1
H H5 2 0.2186 0.6346 0.6218 1
H H6 2 0.2841 0.3690 0.8747 1
H H7 2 0.3327 0.1866 0.7891 1
H H8 2 0.4096 0.4917 0.1075 1
H H9 2 0.4582 0.7602 0.4751 1
I I10 2 0.2083 0.6189 0.0611 1
I I11 2 0.3092 0.3814 0.4303 1
O O12 2 0.0144 0.8191 0.7924 1
O O13 2 0.0174 0.4564 0.4273 1
O O14 2 0.0523 0.1961 0.9221 1
O O15 2 0.1136 0.0702 0.2021 1
O O16 2 0.1494 0.5834 0.3641 1
O O17 2 0.2489 0.3337 0.7191 1
O O18 2 0.2604 0.6686 0.7780 1
O O19 2 0.3105 0.4195 0.1159 1
O O20 2 0.3786 0.9355 0.3642 1
O O21 2 0.4446 0.8005 0.5923 1
O O22 2 0.4733 0.5449 0.0630 1
O O23 2 0.4788 0.1783 0.7044 1
] | 1.618 | 0.047 | 0.4094 | 0.0518 |
MP | As2Kr3F16 | data_[As8Kr12F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Kr 3.0000 2.02 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4338]
_cell_length_b [25.4904]
_cell_length_c [9.1301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2Kr3F16]
_chemical_formula_sum '[As8 Kr12 F64]'
_cell_volume [1497.1164]
_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
[
As As0 4 0.2330 0.6795 0.5132 1
As As1 4 0.2642 0.0286 0.2780 1
Kr Kr2 4 0.2601 0.0689 0.8996 1
Kr Kr3 4 0.2970 0.2213 0.2968 1
Kr Kr4 4 0.3084 0.6358 0.0177 1
F F5 4 0.0021 0.0118 0.2938 1
F F6 4 0.0401 0.1834 0.9661 1
F F7 4 0.0432 0.6111 0.9775 1
F F8 4 0.1917 0.0929 0.2309 1
F F9 4 0.1983 0.6814 0.3191 1
F F10 4 0.2035 0.2273 0.6690 1
F F11 4 0.2197 0.6102 0.5108 1
F F12 4 0.2234 0.0129 0.0641 1
F F13 4 0.2490 0.7493 0.5162 1
F F14 4 0.2711 0.6787 0.7060 1
F F15 4 0.2901 0.1150 0.7443 1
F F16 4 0.3041 0.0415 0.4631 1
F F17 4 0.3305 0.5381 0.7887 1
F F18 4 0.3874 0.1625 0.4447 1
F F19 4 0.4783 0.5433 0.2682 1
F F20 4 0.4929 0.1766 0.0102 1
] | 1.172 | 0.003 | 0.3445 | 0.0058 |
MP | Li4(NiO2)7 | data_[Li4Ni7O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9200]
_cell_length_b [6.4320]
_cell_length_c [7.6546]
_cell_angle_alpha [87.7965]
_cell_angle_beta [79.3805]
_cell_angle_gamma [83.7305]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4(NiO2)7]
_chemical_formula_sum '[Li4 Ni7 O14]'
_cell_volume [236.6205]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0722 0.8573 0.8589 1
Li Li1 2 0.2203 0.5743 0.5734 1
Ni Ni2 2 0.1403 0.7116 0.2189 1
Ni Ni3 2 0.2874 0.4238 0.9314 1
Ni Ni4 2 0.4299 0.1380 0.6445 1
Ni Ni5 1 0.0000 0.0000 0.5000 1
O O6 2 0.0142 0.4557 0.1740 1
O O7 2 0.0875 0.2662 0.5553 1
O O8 2 0.1613 0.1674 0.8796 1
O O9 2 0.2256 0.9772 0.2724 1
O O10 2 0.3063 0.8846 0.5964 1
O O11 2 0.3739 0.6895 0.9932 1
O O12 2 0.4523 0.6056 0.3192 1
] | 0.383 | 0.031 | 0.1715 | 0.0374 |
MP | Ru3C10(NO6)2 | data_[Ru12C40N8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7055]
_cell_length_b [26.5412]
_cell_length_c [10.0433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ru3C10(NO6)2]
_chemical_formula_sum '[Ru12 C40 N8 O48]'
_cell_volume [1810.8042]
_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
[
Ru Ru0 4 0.0026 0.1193 0.8929 1
Ru Ru1 4 0.2250 0.0918 0.2484 1
Ru Ru2 4 0.3915 0.1584 0.1050 1
C C3 4 0.0754 0.0476 0.3080 1
C C4 4 0.0924 0.1045 0.7458 1
C C5 4 0.0991 0.6851 0.6985 1
C C6 4 0.2363 0.2138 0.1229 1
C C7 4 0.2469 0.5863 0.7128 1
C C8 4 0.2954 0.1399 0.4115 1
C C9 4 0.3816 0.6688 0.2013 1
C C10 4 0.4470 0.1956 0.9662 1
C C11 4 0.4753 0.0568 0.3568 1
C C12 4 0.4962 0.5978 0.4332 1
N N13 4 0.0113 0.6331 0.4084 1
N N14 4 0.1485 0.0599 0.0380 1
O O15 4 0.0154 0.5215 0.1561 1
O O16 4 0.1214 0.6608 0.3872 1
O O17 4 0.1440 0.2470 0.1302 1
O O18 4 0.1469 0.0948 0.6596 1
O O19 4 0.1637 0.7240 0.7498 1
O O20 4 0.1880 0.0187 0.0078 1
O O21 4 0.2409 0.6751 0.0871 1
O O22 4 0.3373 0.1701 0.5049 1
O O23 4 0.3751 0.5361 0.0798 1
O O24 4 0.4011 0.5680 0.7795 1
O O25 4 0.4268 0.5623 0.4555 1
O O26 4 0.4950 0.2181 0.8902 1
] | 1.097 | 0.288 | 0.332 | 0.2029 |
MP | Li2Fe2Si8O19 | data_[Li4Fe4Si16O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.5427]
_cell_length_b [4.9670]
_cell_length_c [12.5439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2Fe2Si8O19]
_chemical_formula_sum '[Li4 Fe4 Si16 O38]'
_cell_volume [800.7567]
_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 0.1000 0.3371 0.6388 1
Fe Fe1 4 0.1987 0.5098 0.4027 1
Si Si2 4 0.0086 0.1441 0.1692 1
Si Si3 4 0.0669 0.9828 0.4192 1
Si Si4 4 0.1206 0.6571 0.9275 1
Si Si5 4 0.2198 0.4529 0.1685 1
O O6 4 0.0005 0.1223 0.7035 1
O O7 4 0.0169 0.8508 0.8916 1
O O8 4 0.0662 0.6609 0.4173 1
O O9 4 0.0832 0.3475 0.8980 1
O O10 4 0.1216 0.2593 0.1729 1
O O11 4 0.1810 0.1240 0.4567 1
O O12 4 0.1829 0.6628 0.0617 1
O O13 4 0.1940 0.7444 0.8525 1
O O14 4 0.2338 0.1091 0.7131 1
O O15 2 0.0000 0.1095 0.5000 1
] | 3.213 | 0.067 | 0.5646 | 0.0682 |
MP | Tl2PtI6 | data_[Tl4Pt2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pt 2.2800 1.3500 0.8050
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [7.8082]
_cell_length_b [7.8082]
_cell_length_c [11.6077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Tl2PtI6]
_chemical_formula_sum '[Tl4 Pt2 I12]'
_cell_volume [707.6937]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.5000 0.2500 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
I I2 8 0.2045 0.2789 0.0000 1
I I3 4 0.0000 0.0000 0.2331 1
] | 0.583 | 0.0 | 0.2266 | 0.0 |
MP | Ca3MnO4 | data_[Ca6Mn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1096]
_cell_length_b [3.3602]
_cell_length_c [5.8284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3MnO4]
_chemical_formula_sum '[Ca6 Mn2 O8]'
_cell_volume [214.3458]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2484 0.5000 0.2460 1
Ca Ca1 2 0.0000 0.5000 0.5000 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1204 0.5000 0.8798 1
O O4 4 0.1249 0.0000 0.3695 1
] | 2.908 | 0.031 | 0.5409 | 0.0374 |
MP | Li5La3Nb2O12 | data_[Li40La24Nb16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [18.0838]
_cell_length_b [12.9743]
_cell_length_c [12.8343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6379]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li5La3Nb2O12]
_chemical_formula_sum '[Li40 La24 Nb16 O96]'
_cell_volume [2142.6738]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0697 0.1762 0.6923 1
Li Li1 4 0.0732 0.6812 0.9638 1
Li Li2 4 0.0930 0.4211 0.2797 1
Li Li3 4 0.1145 0.0688 0.9351 1
Li Li4 4 0.1812 0.1097 0.6121 1
Li Li5 4 0.1825 0.3941 0.7521 1
Li Li6 4 0.3169 0.3921 0.3863 1
Li Li7 4 0.3198 0.1200 0.2525 1
Li Li8 4 0.3961 0.0731 0.7139 1
Li Li9 4 0.4325 0.3268 0.3077 1
La La10 4 0.0009 0.6298 0.2514 1
La La11 4 0.1210 0.7492 0.6236 1
La La12 4 0.2511 0.0024 0.3799 1
La La13 4 0.2537 0.4994 0.6143 1
La La14 4 0.3703 0.2538 0.8713 1
La La15 4 0.4966 0.3714 0.7416 1
Nb Nb16 4 0.2526 0.2506 0.0020 1
Nb Nb17 4 0.2528 0.2454 0.5010 1
Nb Nb18 4 0.4989 0.4958 0.0027 1
Nb Nb19 4 0.4989 0.0029 0.5007 1
O O20 4 0.0316 0.3560 0.5761 1
O O21 4 0.0327 0.1498 0.4902 1
O O22 4 0.0521 0.5324 0.9032 1
O O23 4 0.0611 0.0276 0.7084 1
O O24 4 0.1044 0.2172 0.9119 1
O O25 4 0.1063 0.2776 0.3085 1
O O26 4 0.1444 0.4458 0.1778 1
O O27 4 0.1478 0.0486 0.1167 1
O O28 4 0.1886 0.6086 0.4072 1
O O29 4 0.1971 0.1036 0.4805 1
O O30 4 0.2196 0.1951 0.8247 1
O O31 4 0.2206 0.3075 0.6159 1
O O32 4 0.2737 0.1928 0.3776 1
O O33 4 0.2822 0.3088 0.1754 1
O O34 4 0.3016 0.1063 0.0843 1
O O35 4 0.3077 0.3888 0.5257 1
O O36 4 0.3503 0.4515 0.8722 1
O O37 4 0.3534 0.0454 0.8221 1
O O38 4 0.3946 0.2198 0.7081 1
O O39 4 0.3960 0.2769 0.0917 1
O O40 4 0.4507 0.0251 0.5995 1
O O41 4 0.4597 0.4743 0.3139 1
O O42 4 0.4690 0.6414 0.0185 1
O O43 4 0.4714 0.1450 0.4118 1
] | 3.476 | 0.055 | 0.5835 | 0.0585 |
MP | Na6ZnO4 | data_[Na12Zn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [7.6635]
_cell_length_b [7.6635]
_cell_length_c [5.9162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na6ZnO4]
_chemical_formula_sum '[Na12 Zn2 O8]'
_cell_volume [300.9066]
_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 0.0748 0.5374 0.6351 1
Na Na1 6 0.1420 0.2840 0.9675 1
Zn Zn2 2 0.3333 0.6667 0.2426 1
O O3 6 0.1886 0.3772 0.3569 1
O O4 2 0.3333 0.6667 0.9050 1
] | 1.534 | 0.0 | 0.3983 | 0.0 |
MP | Rb2SiF6 | data_[Rb8Si4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6117]
_cell_length_b [8.6117]
_cell_length_c [8.6117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2SiF6]
_chemical_formula_sum '[Rb8 Si4 F24]'
_cell_volume [638.6484]
_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 0.2500 0.2500 0.2500 1
Si Si1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.2000 1
] | 6.995 | 0.0 | 0.7581 | 0.0 |
MP | NdBr3 | data_[Nd4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1257]
_cell_length_b [14.3796]
_cell_length_c [9.2803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdBr3]
_chemical_formula_sum '[Nd4 Br12]'
_cell_volume [550.5562]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.2591 0.2500 1
Br Br1 8 0.0000 0.3433 0.5674 1
Br Br2 4 0.0000 0.0974 0.7500 1
] | 2.922 | 0.0 | 0.542 | 0.0 |
MP | K2CoH12(SeO7)2 | data_[K4Co2H24Se4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3057]
_cell_length_b [12.8332]
_cell_length_c [9.6844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2CoH12(SeO7)2]
_chemical_formula_sum '[K4 Co2 H24 Se4 O28]'
_cell_volume [855.7578]
_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 0.3655 0.6904 0.1280 1
Co Co1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0029 0.7098 0.7781 1
H H3 4 0.0678 0.6883 0.3656 1
H H4 4 0.1748 0.0751 0.2945 1
H H5 4 0.1973 0.5165 0.2834 1
H H6 4 0.2254 0.1516 0.9654 1
H H7 4 0.4199 0.0058 0.8165 1
Se Se8 4 0.2514 0.1664 0.5212 1
O O9 4 0.0103 0.5591 0.3368 1
O O10 4 0.0889 0.7350 0.8743 1
O O11 4 0.1784 0.2163 0.9035 1
O O12 4 0.2420 0.0348 0.0446 1
O O13 4 0.2970 0.5028 0.2359 1
O O14 4 0.3002 0.0894 0.3833 1
O O15 4 0.4757 0.1991 0.6205 1
] | 0.376 | 0.223 | 0.1693 | 0.1689 |
MP | Li3Fe3TeO8 | data_[Li6Fe6Te2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5229]
_cell_length_b [6.1294]
_cell_length_c [6.1039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Fe3TeO8]
_chemical_formula_sum '[Li6 Fe6 Te2 O16]'
_cell_volume [327.3265]
_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
Li Li1 2 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.2500 0.2500 0.0000 1
Fe Fe3 2 0.0000 0.5000 0.5000 1
Te Te4 2 0.0000 0.0000 0.5000 1
O O5 8 0.0034 0.2315 0.2796 1
O O6 4 0.2218 0.0000 0.7198 1
O O7 4 0.2289 0.5000 0.7466 1
] | 1.275 | 0.063 | 0.3609 | 0.0651 |
MP | LiBH4 | data_[Li4B4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2004]
_cell_length_b [4.4106]
_cell_length_c [6.7379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiBH4]
_chemical_formula_sum '[Li4 B4 H16]'
_cell_volume [213.9820]
_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 0.1574 0.2500 0.1090 1
B B1 4 0.1910 0.7500 0.9246 1
H H2 8 0.2082 0.0264 0.4261 1
H H3 4 0.0884 0.7500 0.0694 1
H H4 4 0.0980 0.7500 0.7716 1
] | 6.812 | 0.0 | 0.7513 | 0.0 |
MP | Zn3In2O6 | data_[Zn12In8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8961]
_cell_length_b [6.8151]
_cell_length_c [14.4480]
_cell_angle_alpha [83.3132]
_cell_angle_beta [86.0007]
_cell_angle_gamma [89.9658]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn3In2O6]
_chemical_formula_sum '[Zn12 In8 O24]'
_cell_volume [575.1916]
_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 1 0.0669 0.1015 0.5952 1
Zn Zn1 1 0.0703 0.6024 0.5923 1
Zn Zn2 1 0.1262 0.1937 0.2145 1
Zn Zn3 1 0.1341 0.6995 0.2154 1
Zn Zn4 1 0.3679 0.5579 0.7858 1
Zn Zn5 1 0.3690 0.0483 0.7880 1
Zn Zn6 1 0.4324 0.6561 0.3965 1
Zn Zn7 1 0.5630 0.3516 0.5959 1
Zn Zn8 1 0.6296 0.4506 0.2138 1
Zn Zn9 1 0.6342 0.9422 0.2133 1
Zn Zn10 1 0.8704 0.8034 0.7856 1
Zn Zn11 1 0.9333 0.8952 0.3965 1
In In12 1 0.0003 0.9971 0.0025 1
In In13 1 0.0012 0.5018 0.0023 1
In In14 1 0.4317 0.1432 0.4051 1
In In15 1 0.4971 0.2494 0.0024 1
In In16 1 0.5005 0.7500 0.9996 1
In In17 1 0.5718 0.8474 0.5933 1
In In18 1 0.8697 0.3058 0.7787 1
In In19 1 0.9328 0.4066 0.4074 1
O O20 1 0.0470 0.5713 0.7466 1
O O21 1 0.0501 0.0563 0.7456 1
O O22 1 0.0829 0.1347 0.4241 1
O O23 1 0.1059 0.6560 0.4259 1
O O24 1 0.1513 0.2315 0.0749 1
O O25 1 0.1564 0.7313 0.0754 1
O O26 1 0.3449 0.0189 0.9269 1
O O27 1 0.3458 0.5176 0.9260 1
O O28 1 0.3974 0.5945 0.5810 1
O O29 1 0.4006 0.1147 0.5677 1
O O30 1 0.4582 0.1848 0.2532 1
O O31 1 0.4588 0.6889 0.2528 1
O O32 1 0.5290 0.3109 0.7464 1
O O33 1 0.5440 0.8146 0.7477 1
O O34 1 0.5858 0.4050 0.4236 1
O O35 1 0.6046 0.8806 0.4314 1
O O36 1 0.6543 0.9820 0.0740 1
O O37 1 0.6545 0.4811 0.0742 1
O O38 1 0.8457 0.2681 0.9265 1
O O39 1 0.8469 0.7686 0.9260 1
O O40 1 0.9009 0.3556 0.5785 1
O O41 1 0.9189 0.8552 0.5812 1
O O42 1 0.9558 0.9361 0.2527 1
O O43 1 0.9581 0.4380 0.2537 1
] | 1.257 | 0.037 | 0.3581 | 0.0429 |
MP | Na2SiF6 | data_[Na6Si3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [9.0200]
_cell_length_b [9.0200]
_cell_length_c [5.1148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Na2SiF6]
_chemical_formula_sum '[Na6 Si3 F18]'
_cell_volume [360.3853]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.2884 0.5000 1
Na Na1 3 0.0000 0.6228 0.0000 1
Si Si2 2 0.3333 0.6667 0.5065 1
Si Si3 1 0.0000 0.0000 0.0000 1
F F4 6 0.0849 0.9045 0.8083 1
F F5 6 0.1546 0.5578 0.7004 1
F F6 6 0.2269 0.7397 0.3130 1
] | 6.995 | 0.0 | 0.7581 | 0.0 |
MP | Al3Si3(PbO8)2 | data_[Al12Si12Pb8O64]
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
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ccc2]
_cell_length_a [12.8568]
_cell_length_b [13.0676]
_cell_length_c [9.1200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [37]
_chemical_formula_structural [Al3Si3(PbO8)2]
_chemical_formula_sum '[Al12 Si12 Pb8 O64]'
_cell_volume [1532.2208]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1175 0.3680 0.9996 1
Al Al1 4 0.0000 0.0000 0.2412 1
Si Si2 8 0.1239 0.1265 0.9925 1
Si Si3 4 0.0000 0.5000 0.2483 1
Pb Pb4 8 0.2480 0.4224 0.6796 1
O O5 8 0.0529 0.4082 0.8415 1
O O6 8 0.0628 0.0941 0.8435 1
O O7 8 0.0957 0.4565 0.1434 1
O O8 8 0.1020 0.2413 0.0454 1
O O9 8 0.1031 0.0442 0.1269 1
O O10 8 0.1663 0.2494 0.5897 1
O O11 8 0.2488 0.3529 0.4489 1
O O12 8 0.2493 0.1106 0.9457 1
] | 0.265 | 0.271 | 0.1326 | 0.1943 |
MP | Li3Mn(PO4)2 | data_[Li12Mn4P8O32]
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 [8.5530]
_cell_length_b [8.6615]
_cell_length_c [9.3712]
_cell_angle_alpha [87.1053]
_cell_angle_beta [86.9276]
_cell_angle_gamma [69.3717]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn(PO4)2]
_chemical_formula_sum '[Li12 Mn4 P8 O32]'
_cell_volume [648.4151]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1053 0.8891 0.7695 1
Li Li1 1 0.1474 0.3851 0.2066 1
Li Li2 1 0.1680 0.9577 0.4613 1
Li Li3 1 0.3786 0.1283 0.7015 1
Li Li4 1 0.3910 0.5981 0.2400 1
Li Li5 1 0.5937 0.8663 0.3030 1
Li Li6 1 0.5946 0.4309 0.7523 1
Li Li7 1 0.8394 0.0413 0.5393 1
Li Li8 1 0.8538 0.6085 0.7744 1
Li Li9 1 0.8907 0.0626 0.2278 1
Li Li10 1 0.9158 0.7098 0.0987 1
Li Li11 1 0.9540 0.1616 0.9650 1
Mn Mn12 1 0.2326 0.5027 0.6036 1
Mn Mn13 1 0.4935 0.7714 0.9021 1
Mn Mn14 1 0.5045 0.2450 0.0945 1
Mn Mn15 1 0.7673 0.4990 0.3945 1
P P16 1 0.0041 0.2919 0.5864 1
P P17 1 0.2418 0.5720 0.9250 1
P P18 1 0.2860 0.0124 0.0854 1
P P19 1 0.4413 0.7486 0.5713 1
P P20 1 0.5644 0.2496 0.4241 1
P P21 1 0.7280 0.9820 0.9289 1
P P22 1 0.7474 0.4441 0.0723 1
P P23 1 0.9991 0.7087 0.4091 1
O O24 1 0.0266 0.1073 0.5991 1
O O25 1 0.0509 0.6322 0.9192 1
O O26 1 0.1003 0.0400 0.1131 1
O O27 1 0.1577 0.5954 0.3327 1
O O28 1 0.1672 0.3097 0.6416 1
O O29 1 0.2716 0.7126 0.5854 1
O O30 1 0.2832 0.7354 0.9056 1
O O31 1 0.3121 0.4854 0.0678 1
O O32 1 0.3163 0.1695 0.1358 1
O O33 1 0.3337 0.4575 0.8024 1
O O34 1 0.3340 0.0005 0.9184 1
O O35 1 0.3815 0.9367 0.5598 1
O O36 1 0.4062 0.8569 0.1602 1
O O37 1 0.4623 0.3237 0.2903 1
O O38 1 0.4635 0.3350 0.5583 1
O O39 1 0.5360 0.6675 0.4331 1
O O40 1 0.5496 0.6711 0.6983 1
O O41 1 0.5715 0.1456 0.9103 1
O O42 1 0.6248 0.0618 0.4372 1
O O43 1 0.6555 0.5470 0.1988 1
O O44 1 0.6581 0.5340 0.9347 1
O O45 1 0.6869 0.8415 0.8571 1
O O46 1 0.7275 0.2686 0.0845 1
O O47 1 0.7310 0.2887 0.4143 1
O O48 1 0.7532 0.9389 0.0910 1
O O49 1 0.8408 0.6894 0.3424 1
O O50 1 0.8479 0.4018 0.6680 1
O O51 1 0.8804 0.0061 0.8501 1
O O52 1 0.9353 0.4068 0.0658 1
O O53 1 0.9806 0.8926 0.3935 1
O O54 1 0.9976 0.6533 0.5723 1
O O55 1 0.9979 0.3530 0.4234 1
] | 1.262 | 0.076 | 0.3589 | 0.0752 |
MP | Na3CoBAsO7 | data_[Na6Co2B2As2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2931]
_cell_length_b [6.8261]
_cell_length_c [9.1186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3CoBAsO7]
_chemical_formula_sum '[Na6 Co2 B2 As2 O14]'
_cell_volume [329.4098]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2442 0.0002 0.7553 1
Na Na1 2 0.2399 0.2500 0.0814 1
Co Co2 2 0.2233 0.7500 0.3339 1
B B3 2 0.2611 0.7500 0.0636 1
As As4 2 0.2863 0.2500 0.4245 1
O O5 4 0.2087 0.0543 0.3133 1
O O6 2 0.0236 0.7500 0.1251 1
O O7 2 0.1309 0.2500 0.5880 1
O O8 2 0.3127 0.7500 0.9195 1
O O9 2 0.3916 0.7500 0.5375 1
O O10 2 0.4547 0.7500 0.1745 1
] | 0.491 | 0.078 | 0.2026 | 0.0768 |
MP | MoH12N3O5F3 | data_[Mo4H48N12O20F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8387]
_cell_length_b [8.8240]
_cell_length_c [15.6412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [MoH12N3O5F3]
_chemical_formula_sum '[Mo4 H48 N12 O20 F12]'
_cell_volume [943.8637]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.1875 0.2574 0.3366 1
H H1 4 0.0969 0.2133 0.7663 1
H H2 4 0.1006 0.6421 0.5536 1
H H3 4 0.1095 0.0749 0.6174 1
H H4 4 0.1379 0.9279 0.5510 1
H H5 4 0.1409 0.2841 0.8666 1
H H6 4 0.1579 0.3981 0.7818 1
H H7 4 0.1661 0.0043 0.1069 1
H H8 4 0.1696 0.3886 0.0222 1
H H9 4 0.1706 0.7403 0.2955 1
H H10 4 0.1838 0.4598 0.5470 1
H H11 4 0.2326 0.4269 0.1252 1
H H12 4 0.2466 0.0995 0.5260 1
N N13 4 0.1831 0.2882 0.8019 1
N N14 4 0.2080 0.0255 0.5748 1
N N15 4 0.2198 0.5685 0.5627 1
O O16 4 0.0228 0.6732 0.1256 1
O O17 4 0.0834 0.3356 0.2240 1
O O18 4 0.1168 0.8985 0.8608 1
O O19 4 0.1281 0.7908 0.9330 1
O O20 4 0.1871 0.1891 0.2172 1
F F21 4 0.0300 0.2924 0.9619 1
F F22 4 0.0562 0.6045 0.7952 1
F F23 4 0.1267 0.4567 0.3906 1
] | 2.813 | 0.319 | 0.533 | 0.218 |
MP | TaCr3(AgS4)2 | data_[Ta2Cr6Ag4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.9280]
_cell_length_b [6.0236]
_cell_length_c [14.9580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6312]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [TaCr3(AgS4)2]
_chemical_formula_sum '[Ta2 Cr6 Ag4 S16]'
_cell_volume [553.0271]
_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
[
Ta Ta0 2 0.0000 0.5000 0.0000 1
Cr Cr1 4 0.2489 0.0007 0.9977 1
Cr Cr2 2 0.5000 0.5000 0.0000 1
Ag Ag3 2 0.0000 0.3405 0.2500 1
Ag Ag4 2 0.5000 0.0211 0.7500 1
S S5 4 0.1047 0.1612 0.1056 1
S S6 4 0.1511 0.3336 0.8956 1
S S7 4 0.3577 0.3297 0.6031 1
S S8 4 0.3968 0.1684 0.3991 1
] | 0.275 | 0.039 | 0.1361 | 0.0447 |
MP | U3(HO5)2 | data_[U3H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5702]
_cell_length_b [5.8986]
_cell_length_c [7.3870]
_cell_angle_alpha [73.6126]
_cell_angle_beta [72.1123]
_cell_angle_gamma [73.1926]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [U3(HO5)2]
_chemical_formula_sum '[U3 H2 O10]'
_cell_volume [216.0765]
_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
[
U U0 1 0.4468 0.5628 0.2555 1
U U1 1 0.5397 0.4445 0.7500 1
U U2 1 0.9960 0.0028 0.9975 1
H H3 1 0.8613 0.1967 0.4449 1
H H4 1 0.9898 0.6558 0.6108 1
O O5 1 0.0902 0.9257 0.2364 1
O O6 1 0.2143 0.3741 0.3460 1
O O7 1 0.2969 0.2313 0.8632 1
O O8 1 0.2996 0.6881 0.9571 1
O O9 1 0.3218 0.6490 0.5585 1
O O10 1 0.6880 0.3014 0.4667 1
O O11 1 0.6883 0.7665 0.1450 1
O O12 1 0.6896 0.3173 0.0364 1
O O13 1 0.8021 0.6480 0.6481 1
O O14 1 0.8966 0.0812 0.7611 1
] | 1.885 | 0.072 | 0.4421 | 0.0722 |
MP | Ho(PO3)3 | data_[Ho12P36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
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 [11.4148]
_cell_length_b [20.2304]
_cell_length_c [10.1930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ho(PO3)3]
_chemical_formula_sum '[Ho12 P36 O108]'
_cell_volume [2332.2194]
_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
[
Ho Ho0 4 0.0004 0.1537 0.4816 1
Ho Ho1 4 0.4972 0.6775 0.0280 1
Ho Ho2 2 0.0000 0.0000 0.0000 1
Ho Ho3 2 0.5000 0.0000 0.0000 1
P P4 4 0.1323 0.7221 0.3244 1
P P5 4 0.1456 0.1173 0.8080 1
P P6 4 0.1806 0.0405 0.3181 1
P P7 4 0.2381 0.2269 0.9911 1
P P8 4 0.2460 0.6114 0.4767 1
P P9 4 0.2725 0.5519 0.0336 1
P P10 4 0.3226 0.7083 0.6982 1
P P11 4 0.3463 0.1251 0.1773 1
P P12 4 0.3608 0.0666 0.6914 1
O O13 4 0.0418 0.6848 0.2322 1
O O14 4 0.0542 0.1200 0.6880 1
O O15 4 0.0933 0.7407 0.9382 1
O O16 4 0.1077 0.0714 0.4136 1
O O17 4 0.1190 0.0131 0.1911 1
O O18 4 0.1230 0.5845 0.4715 1
O O19 4 0.1255 0.0676 0.9117 1
O O20 4 0.1584 0.1905 0.8696 1
O O21 4 0.1613 0.5906 0.0396 1
O O22 4 0.1645 0.2157 0.5236 1
O O23 4 0.1945 0.7280 0.7336 1
O O24 4 0.2420 0.1723 0.1066 1
O O25 4 0.2424 0.6742 0.3786 1
O O26 4 0.2659 0.5152 0.8924 1
O O27 4 0.2722 0.0070 0.6395 1
O O28 4 0.2755 0.1108 0.7672 1
O O29 4 0.2781 0.0936 0.2898 1
O O30 4 0.2879 0.6404 0.6225 1
O O31 4 0.3437 0.5669 0.4459 1
O O32 4 0.3617 0.2412 0.9633 1
O O33 4 0.3629 0.7427 0.1034 1
O O34 4 0.3798 0.0740 0.0825 1
O O35 4 0.3880 0.5877 0.0540 1
O O36 4 0.3931 0.1053 0.5761 1
O O37 4 0.4022 0.6927 0.8234 1
O O38 4 0.4412 0.1667 0.2526 1
O O39 4 0.4572 0.0414 0.7940 1
] | 5.616 | 0.0 | 0.7023 | 0.0 |
MP | OsO3F2 | data_[Os4O12F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6761]
_cell_length_b [5.1611]
_cell_length_c [12.6379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [OsO3F2]
_chemical_formula_sum '[Os4 O12 F8]'
_cell_volume [365.3896]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Os Os0 4 0.1906 0.2117 0.3604 1
O O1 4 0.2448 0.0995 0.9731 1
O O2 4 0.3249 0.5747 0.9035 1
O O3 4 0.3837 0.1630 0.7824 1
F F4 4 0.0407 0.0258 0.2132 1
F F5 4 0.1230 0.6165 0.1165 1
] | 2.314 | 0.0 | 0.4879 | 0.0 |
MP | Te4Mo2WSe2 | data_[Te4Mo2W1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.4753]
_cell_length_b [3.4753]
_cell_length_c [32.0454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Te4Mo2WSe2]
_chemical_formula_sum '[Te4 Mo2 W1 Se2]'
_cell_volume [335.1882]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.6667 0.3333 0.1738 1
Te Te1 2 0.6667 0.3333 0.7112 1
Mo Mo2 2 0.3333 0.6667 0.7687 1
W W3 1 0.6667 0.3333 0.0000 1
Se Se4 2 0.3333 0.6667 0.0509 1
] | 0.399 | 0.059 | 0.1763 | 0.0618 |
MP | Cs3B12H12Cl | data_[Cs9B36H36Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.5170]
_cell_length_b [10.5170]
_cell_length_c [11.9957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs3B12H12Cl]
_chemical_formula_sum '[Cs9 B36 H36 Cl3]'
_cell_volume [1149.0566]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 9 0.0000 0.5000 0.0000 1
B B1 18 0.0563 0.1127 0.8878 1
B B2 18 0.0912 0.1825 0.0266 1
H H3 18 0.0211 0.5105 0.7130 1
H H4 18 0.0967 0.1935 0.8086 1
Cl Cl5 3 0.0000 0.0000 0.5000 1
] | 4.958 | 0.079 | 0.671 | 0.0775 |
MP | Na2Ca4ZrNbSi4(O8F)2 | data_[Na4Ca8Zr2Nb2Si8O32F4]
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
Zr 1.3300 1.5500 0.8600
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.4401]
_cell_length_b [10.3705]
_cell_length_c [11.0153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na2Ca4ZrNbSi4(O8F)2]
_chemical_formula_sum '[Na4 Ca8 Zr2 Nb2 Si8 O32 F4]'
_cell_volume [802.8365]
_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 0.3125 0.8274 0.8816 1
Na Na1 2 0.4481 0.6723 0.6323 1
Ca Ca2 2 0.0539 0.1766 0.3686 1
Ca Ca3 2 0.2045 0.9443 0.1502 1
Ca Ca4 2 0.3012 0.4436 0.8419 1
Ca Ca5 2 0.4456 0.0591 0.6510 1
Zr Zr6 2 0.0506 0.5440 0.3399 1
Nb Nb7 2 0.1735 0.3048 0.1189 1
Si Si8 2 0.1249 0.8720 0.4337 1
Si Si9 2 0.2026 0.6296 0.0839 1
Si Si10 2 0.3653 0.1244 0.9266 1
Si Si11 2 0.4379 0.3724 0.5607 1
O O12 2 0.0236 0.9321 0.2916 1
O O13 2 0.0346 0.3752 0.2443 1
O O14 2 0.0726 0.7240 0.4584 1
O O15 2 0.0927 0.9752 0.5385 1
O O16 2 0.0943 0.7596 0.0108 1
O O17 2 0.1228 0.4941 0.0090 1
O O18 2 0.2131 0.6306 0.2347 1
O O19 2 0.2290 0.1568 0.2191 1
O O20 2 0.2294 0.0959 0.7782 1
O O21 2 0.3089 0.2616 0.9790 1
O O22 2 0.3192 0.4939 0.4736 1
O O23 2 0.3513 0.2297 0.5127 1
O O24 2 0.3612 0.8836 0.4768 1
O O25 2 0.3845 0.0024 0.0213 1
O O26 2 0.4236 0.6523 0.0890 1
O O27 2 0.4839 0.4005 0.7124 1
F F28 2 0.2551 0.6497 0.7603 1
F F29 2 0.4549 0.3793 0.2254 1
] | 0.67 | 0.026 | 0.2474 | 0.0325 |
MP | Pr5(RuO6)2 | data_[Pr10Ru4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9128]
_cell_length_b [6.0268]
_cell_length_c [7.7438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr5(RuO6)2]
_chemical_formula_sum '[Pr10 Ru4 O24]'
_cell_volume [574.9016]
_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
[
Pr Pr0 4 0.1907 0.5000 0.8328 1
Pr Pr1 4 0.1934 0.5000 0.3576 1
Pr Pr2 2 0.0000 0.0000 0.5000 1
Ru Ru3 4 0.0000 0.2349 0.0000 1
O O4 8 0.1548 0.2503 0.5779 1
O O5 8 0.1590 0.2550 0.0785 1
O O6 4 0.0002 0.5000 0.1710 1
O O7 4 0.0009 0.0000 0.1851 1
] | 0.192 | 0.0 | 0.105 | 0.0 |
MP | CaSnS3 | data_[Ca4Sn4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [9.4199]
_cell_length_b [7.1208]
_cell_length_c [7.0873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CaSnS3]
_chemical_formula_sum '[Ca4 Sn4 S12]'
_cell_volume [475.3959]
_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 2 0.0000 0.2978 0.5393 1
Ca Ca1 2 0.5000 0.3002 0.6716 1
Sn Sn2 4 0.2556 0.1955 0.1362 1
S S3 4 0.1967 0.1098 0.7842 1
S S4 4 0.3055 0.4248 0.3857 1
S S5 2 0.0000 0.3324 0.1501 1
S S6 2 0.5000 0.1008 0.0169 1
] | 0.848 | 0.133 | 0.2858 | 0.1153 |
MP | Li3N | data_[Li3N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.6507]
_cell_length_b [3.6507]
_cell_length_c [3.8886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Li3N]
_chemical_formula_sum '[Li3 N1]'
_cell_volume [44.8826]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.0000 1
Li Li1 1 0.0000 0.0000 0.5000 1
N N2 1 0.0000 0.0000 0.0000 1
] | 0.984 | 0.0 | 0.312 | 0.0 |
MP | LiMnF3 | data_[Li8Mn8F24]
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 [P4_2/n]
_cell_length_a [8.8594]
_cell_length_b [8.8594]
_cell_length_c [6.2549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li8 Mn8 F24]'
_cell_volume [490.9416]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0517 0.1507 0.1613 1
Mn Mn1 8 0.0228 0.3071 0.6029 1
F F2 8 0.0016 0.6410 0.2266 1
F F3 8 0.0501 0.1545 0.8538 1
F F4 8 0.1724 0.8222 0.5629 1
] | 3.265 | 0.078 | 0.5684 | 0.0768 |
MP | NaLiS | data_[Na2Li2S2]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0404]
_cell_length_b [4.0404]
_cell_length_c [6.5495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NaLiS]
_chemical_formula_sum '[Na2 Li2 S2]'
_cell_volume [106.9203]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.3515 1
Li Li1 2 0.0000 0.0000 0.0000 1
S S2 2 0.0000 0.5000 0.7835 1
] | 2.264 | 0.0 | 0.4829 | 0.0 |
MP | Li3P11(H3N)17 | data_[Li6P22H102N34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.9902]
_cell_length_b [12.5841]
_cell_length_c [12.5974]
_cell_angle_alpha [89.9623]
_cell_angle_beta [80.1328]
_cell_angle_gamma [80.3507]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3P11(H3N)17]
_chemical_formula_sum '[Li6 P22 H102 N34]'
_cell_volume [1845.3915]
_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 0.1263 0.3919 0.2840 1
Li Li1 2 0.2184 0.7469 0.9150 1
Li Li2 2 0.2539 0.9781 0.2395 1
P P3 2 0.1010 0.2147 0.6888 1
P P4 2 0.1146 0.3157 0.8330 1
P P5 2 0.1436 0.0479 0.7347 1
P P6 2 0.2169 0.1954 0.9295 1
P P7 2 0.2447 0.4197 0.7601 1
P P8 2 0.2523 0.4097 0.5871 1
P P9 2 0.2620 0.2361 0.5777 1
P P10 2 0.2943 0.0688 0.8025 1
P P11 2 0.3664 0.2663 0.9475 1
P P12 2 0.3938 0.1663 0.6800 1
P P13 2 0.4068 0.3114 0.7804 1
H H14 2 0.0006 0.4630 0.1370 1
H H15 2 0.0146 0.7028 0.5704 1
H H16 2 0.0180 0.3310 0.1301 1
H H17 2 0.0273 0.8872 0.4780 1
H H18 2 0.0365 0.8780 0.0260 1
H H19 2 0.0420 0.0564 0.2099 1
H H20 2 0.0508 0.3825 0.4841 1
H H21 2 0.0550 0.5704 0.5809 1
H H22 2 0.0855 0.9182 0.5831 1
H H23 2 0.0889 0.1399 0.2848 1
H H24 2 0.0953 0.6039 0.3051 1
H H25 2 0.1091 0.9380 0.9269 1
H H26 2 0.1116 0.6207 0.0499 1
H H27 2 0.1244 0.3919 0.0795 1
H H28 2 0.1263 0.7562 0.7248 1
H H29 2 0.1320 0.1345 0.1521 1
H H30 2 0.1391 0.8068 0.2399 1
H H31 2 0.1409 0.8103 0.5078 1
H H32 2 0.1498 0.9264 0.0442 1
H H33 2 0.1930 0.5526 0.3768 1
H H34 2 0.2059 0.5454 0.9569 1
H H35 2 0.2252 0.6508 0.7322 1
H H36 2 0.2282 0.5500 0.2445 1
H H37 2 0.2493 0.6014 0.0560 1
H H38 2 0.2559 0.7351 0.4369 1
H H39 2 0.2604 0.7713 0.7117 1
H H40 2 0.2605 0.7766 0.2847 1
H H41 2 0.2626 0.7884 0.1563 1
H H42 2 0.2670 0.0642 0.4329 1
H H43 2 0.2759 0.9334 0.4303 1
H H44 2 0.2893 0.2197 0.3142 1
H H45 2 0.3103 0.2581 0.1870 1
H H46 2 0.3382 0.3321 0.2841 1
H H47 2 0.3627 0.9975 0.0454 1
H H48 2 0.3637 0.7111 0.5021 1
H H49 2 0.3669 0.9153 0.6156 1
H H50 2 0.3818 0.8507 0.8706 1
H H51 2 0.3820 0.6755 0.3744 1
H H52 2 0.3893 0.9853 0.3837 1
H H53 2 0.4161 0.4836 0.0754 1
H H54 2 0.4193 0.4630 0.2054 1
H H55 2 0.4269 0.0572 0.1246 1
H H56 2 0.4298 0.4344 0.4131 1
H H57 2 0.4325 0.7271 0.8224 1
H H58 2 0.4365 0.5794 0.1551 1
H H59 2 0.4438 0.7592 0.9454 1
H H60 2 0.4546 0.9256 0.1118 1
H H61 2 0.4548 0.5364 0.6629 1
H H62 2 0.4684 0.6631 0.6412 1
H H63 2 0.4777 0.8473 0.5331 1
H H64 2 0.4802 0.8575 0.6621 1
N N65 2 0.0145 0.3692 0.4184 1
N N66 2 0.0581 0.3942 0.1433 1
N N67 2 0.0646 0.8565 0.5409 1
N N68 2 0.1133 0.0891 0.2181 1
N N69 2 0.1178 0.8858 0.9890 1
N N70 2 0.1626 0.5423 0.3070 1
N N71 2 0.1919 0.6148 0.0038 1
N N72 2 0.2005 0.7310 0.7542 1
N N73 2 0.2216 0.8220 0.2297 1
N N74 2 0.2822 0.2846 0.2655 1
N N75 2 0.3018 0.9959 0.3862 1
N N76 2 0.3263 0.6791 0.4456 1
N N77 2 0.3890 0.9909 0.1187 1
N N78 2 0.3897 0.7708 0.8901 1
N N79 2 0.3905 0.5181 0.1511 1
N N80 2 0.4281 0.8467 0.6080 1
N N81 2 0.4877 0.4109 0.3436 1
] | 1.974 | 0.007 | 0.4523 | 0.0115 |
MP | NiPO4 | data_[Ni18P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [14.0566]
_cell_length_b [14.0566]
_cell_length_c [9.1130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NiPO4]
_chemical_formula_sum '[Ni18 P18 O72]'
_cell_volume [1559.3700]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 9 0.0041 0.2024 0.2487 1
Ni Ni1 9 0.0210 0.8052 0.7495 1
P P2 9 0.1365 0.6710 0.7517 1
P P3 9 0.1412 0.4541 0.2499 1
O O4 9 0.0287 0.3447 0.2521 1
O O5 9 0.0291 0.6778 0.7456 1
O O6 9 0.0480 0.8609 0.9396 1
O O7 9 0.0690 0.8667 0.2144 1
O O8 9 0.0962 0.2139 0.6133 1
O O9 9 0.1944 0.4713 0.0952 1
O O10 9 0.2118 0.4466 0.7718 1
O O11 9 0.2170 0.4486 0.3673 1
] | 1.044 | 0.159 | 0.3228 | 0.1317 |
MP | Cs2TlFeF6 | data_[Cs8Tl4Fe4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.3851]
_cell_length_b [9.3851]
_cell_length_c [9.3851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlFeF6]
_chemical_formula_sum '[Cs8 Tl4 Fe4 F24]'
_cell_volume [826.6495]
_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
Tl Tl1 4 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2103 1
] | 2.906 | 0.0 | 0.5407 | 0.0 |
MP | K2CoP2WO10 | data_[K8Co4P8W4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [9.3492]
_cell_length_b [9.3492]
_cell_length_c [10.8554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [K2CoP2WO10]
_chemical_formula_sum '[K8 Co4 P8 W4 O40]'
_cell_volume [948.8341]
_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 0.0029 0.7025 0.0713 1
Co Co1 4 0.1373 0.8627 0.7500 1
P P2 8 0.1700 0.3234 0.2479 1
W W3 4 0.1116 0.1116 0.0000 1
O O4 8 0.0048 0.9562 0.6196 1
O O5 8 0.0089 0.3188 0.2681 1
O O6 8 0.0154 0.7171 0.4712 1
O O7 8 0.2172 0.2408 0.1283 1
O O8 8 0.2383 0.7567 0.6059 1
] | 2.685 | 0.0 | 0.5221 | 0.0 |
MP | Rb2PdC2 | data_[Rb2Pd1C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.4632]
_cell_length_b [5.4632]
_cell_length_c [5.3098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb2PdC2]
_chemical_formula_sum '[Rb2 Pd1 C2]'
_cell_volume [137.2463]
_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
[
Rb Rb0 2 0.3333 0.6667 0.2778 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
C C2 2 0.0000 0.0000 0.3802 1
] | 1.58 | 0.053 | 0.4044 | 0.0569 |
MP | BiOF | data_[Bi16O16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [9.1725]
_cell_length_b [11.2717]
_cell_length_c [7.8707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [BiOF]
_chemical_formula_sum '[Bi16 O16 F16]'
_cell_volume [813.7509]
_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
[
Bi Bi0 16 0.0482 0.2495 0.3780 1
O O1 16 0.0017 0.1316 0.1280 1
F F2 16 0.1193 0.1251 0.7467 1
] | 2.41 | 0.1 | 0.4971 | 0.0929 |
MP | Li3NiO3 | data_[Li12Ni4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.8137]
_cell_length_b [8.8137]
_cell_length_c [3.5977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Li3NiO3]
_chemical_formula_sum '[Li12 Ni4 O12]'
_cell_volume [279.4758]
_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 0.1019 0.3592 0.5000 1
Li Li1 4 0.1682 0.1682 0.0000 1
Ni Ni2 4 0.1125 0.8875 0.5000 1
O O3 8 0.1122 0.6756 0.5000 1
O O4 4 0.1006 0.1006 0.5000 1
] | 1.728 | 0.023 | 0.4234 | 0.0295 |
MP | Ba3(YI6)2 | data_[Ba12Y8I48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.5114]
_cell_length_b [13.8449]
_cell_length_c [20.5921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.1028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3(YI6)2]
_chemical_formula_sum '[Ba12 Y8 I48]'
_cell_volume [3069.5179]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1639 0.7175 0.6929 1
Ba Ba1 4 0.2756 0.1026 0.7903 1
Ba Ba2 4 0.2896 0.0179 0.4799 1
Y Y3 4 0.1246 0.6509 0.4340 1
Y Y4 4 0.3360 0.1792 0.1453 1
I I5 4 0.0382 0.5517 0.1396 1
I I6 4 0.0414 0.7030 0.7983 1
I I7 4 0.0704 0.0187 0.2038 1
I I8 4 0.0853 0.2467 0.5763 1
I I9 4 0.2092 0.5253 0.5898 1
I I10 4 0.2234 0.2247 0.9598 1
I I11 4 0.2528 0.6880 0.0678 1
I I12 4 0.3318 0.5706 0.4540 1
I I13 4 0.3972 0.1656 0.3165 1
I I14 4 0.4074 0.6191 0.9093 1
I I15 4 0.4143 0.1134 0.6903 1
I I16 4 0.4324 0.6171 0.3159 1
] | 2.681 | 0.075 | 0.5218 | 0.0745 |
MP | ScTlF6 | data_[Sc3Tl3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.6187]
_cell_length_b [5.6187]
_cell_length_c [14.7405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ScTlF6]
_chemical_formula_sum '[Sc3 Tl3 F18]'
_cell_volume [403.0034]
_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
[
Sc Sc0 3 -0.0000 0.0000 0.5000 1
Tl Tl1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0133 0.4060 0.2466 1
] | 3.984 | 0.027 | 0.6168 | 0.0335 |
MP | V6CuO15 | data_[V12Cu2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3720]
_cell_length_b [7.9643]
_cell_length_c [10.3227]
_cell_angle_alpha [106.9171]
_cell_angle_beta [89.9988]
_cell_angle_gamma [103.3311]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V6CuO15]
_chemical_formula_sum '[V12 Cu2 O30]'
_cell_volume [562.7617]
_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 0.0564 0.2277 0.1159 1
V V1 2 0.1427 0.5664 0.4051 1
V V2 2 0.1662 0.6678 0.0964 1
V V3 2 0.3342 0.3370 0.9087 1
V V4 2 0.3573 0.4261 0.5939 1
V V5 2 0.4425 0.7724 0.8814 1
Cu Cu6 2 0.2366 0.9450 0.6366 1
O O7 2 0.0378 0.2035 0.2692 1
O O8 2 0.0845 0.3691 0.9545 1
O O9 2 0.1204 0.4866 0.5726 1
O O10 2 0.1291 0.5186 0.2207 1
O O11 2 0.1847 0.7363 0.9211 1
O O12 2 0.1980 0.7904 0.4646 1
O O13 2 0.2188 0.8640 0.2079 1
O O14 2 0.2852 0.1331 0.7924 1
O O15 2 0.3023 0.2072 0.5419 1
O O16 2 0.3164 0.2655 0.0835 1
O O17 2 0.3711 0.4852 0.7760 1
O O18 2 0.3765 0.5110 0.4266 1
O O19 2 0.3964 0.6164 0.0407 1
O O20 2 0.4375 0.8027 0.7309 1
O O21 1 0.0000 0.0000 0.0000 1
O O22 1 0.5000 0.0000 0.0000 1
] | 0.337 | 0.035 | 0.157 | 0.0411 |
MP | Tl3GeTe3 | data_[Tl12Ge4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8427]
_cell_length_b [10.0068]
_cell_length_c [10.7306]
_cell_angle_alpha [89.5954]
_cell_angle_beta [82.8356]
_cell_angle_gamma [79.1528]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl3GeTe3]
_chemical_formula_sum '[Tl12 Ge4 Te12]'
_cell_volume [1029.7632]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0984 0.5727 0.3401 1
Tl Tl1 2 0.1222 0.9519 0.6518 1
Tl Tl2 2 0.1852 0.1641 0.1628 1
Tl Tl3 2 0.3087 0.2842 0.7592 1
Tl Tl4 2 0.3557 0.7715 0.0894 1
Tl Tl5 2 0.4886 0.6308 0.6508 1
Ge Ge6 2 0.0911 0.5719 0.9835 1
Ge Ge7 2 0.4236 0.0147 0.4145 1
Te Te8 2 0.0035 0.7982 0.1124 1
Te Te9 2 0.1292 0.6155 0.7419 1
Te Te10 2 0.2187 0.2226 0.4711 1
Te Te11 2 0.3127 0.4420 0.0764 1
Te Te12 2 0.3285 0.7860 0.4088 1
Te Te13 2 0.4236 0.9361 0.7916 1
] | 0.715 | 0.0 | 0.2576 | 0.0 |
MP | K3HPtS2(ClO3)2 | data_[K12H4Pt4S8Cl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [15.3042]
_cell_length_b [10.6552]
_cell_length_c [7.1498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K3HPtS2(ClO3)2]
_chemical_formula_sum '[K12 H4 Pt4 S8 Cl8 O24]'
_cell_volume [1165.9109]
_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 0.2199 0.3600 0.6010 1
K K1 4 0.0000 0.1235 0.7826 1
H H2 4 0.0000 0.4848 0.0335 1
Pt Pt3 4 0.0000 0.2451 0.2495 1
S S4 8 0.1092 0.3477 0.0981 1
Cl Cl5 8 0.1094 0.1196 0.4041 1
O O6 8 0.0785 0.4793 0.0361 1
O O7 8 0.1310 0.2727 0.9276 1
O O8 8 0.1887 0.3686 0.2115 1
] | 3.017 | 0.049 | 0.5496 | 0.0535 |
MP | Mn(BiTe2)2 | data_[Mn3Bi6Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3614]
_cell_length_b [4.3614]
_cell_length_c [40.9226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mn(BiTe2)2]
_chemical_formula_sum '[Mn3 Bi6 Te12]'
_cell_volume [674.1261]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 0.0000 0.0000 1
Bi Bi1 6 0.0000 0.0000 0.4233 1
Te Te2 6 0.0000 0.0000 0.1330 1
Te Te3 6 0.0000 0.0000 0.2960 1
] | 0.488 | 0.011 | 0.2018 | 0.0164 |
MP | Li4Co7(OF7)2 | data_[Li4Co7O2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0517]
_cell_length_b [6.0906]
_cell_length_c [10.5803]
_cell_angle_alpha [91.4174]
_cell_angle_beta [105.8958]
_cell_angle_gamma [118.5534]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Co7(OF7)2]
_chemical_formula_sum '[Li4 Co7 O2 F14]'
_cell_volume [323.8028]
_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 0.3740 0.6659 0.5584 1
Li Li1 1 0.3764 0.1688 0.0565 1
Li Li2 1 0.6250 0.8252 0.9473 1
Li Li3 1 0.6406 0.3490 0.4448 1
Co Co4 1 0.0039 0.4881 0.9941 1
Co Co5 1 0.4958 0.2446 0.7481 1
Co Co6 1 0.5246 0.7497 0.2503 1
Co Co7 1 0.9798 0.9901 0.4997 1
Co Co8 1 0.9812 0.7565 0.2513 1
Co Co9 1 0.9897 0.2352 0.2441 1
Co Co10 1 0.9969 0.7494 0.7496 1
O O11 1 0.7659 0.8926 0.1421 1
O O12 1 0.7696 0.6637 0.3752 1
F F13 1 0.2338 0.6145 0.3522 1
F F14 1 0.2338 0.6445 0.8812 1
F F15 1 0.2385 0.8441 0.1307 1
F F16 1 0.2434 0.3754 0.1215 1
F F17 1 0.2434 0.1383 0.3758 1
F F18 1 0.2461 0.8744 0.6295 1
F F19 1 0.2521 0.3394 0.6177 1
F F20 1 0.2553 0.1054 0.8641 1
F F21 1 0.7388 0.1471 0.8788 1
F F22 1 0.7445 0.3932 0.6391 1
F F23 1 0.7550 0.6138 0.8743 1
F F24 1 0.7590 0.8566 0.6258 1
F F25 1 0.7624 0.1408 0.3763 1
F F26 1 0.7704 0.3839 0.1215 1
] | 2.029 | 0.067 | 0.4583 | 0.0682 |
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