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 | Ba3P2(SeO)4 | data_[Ba6P4Se8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9098]
_cell_length_b [7.2394]
_cell_length_c [12.9065]
_cell_angle_alpha [82.2943]
_cell_angle_beta [78.8015]
_cell_angle_gamma [80.9235]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba3P2(SeO)4]
_chemical_formula_sum '[Ba6 P4 Se8 O8]'
_cell_volume [621.8132]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0455 0.1841 0.3509 1
Ba Ba1 2 0.2941 0.7322 0.1112 1
Ba Ba2 2 0.3517 0.3176 0.6249 1
P P3 2 0.1407 0.6948 0.3853 1
P P4 2 0.3914 0.8037 0.8094 1
Se Se5 2 0.2051 0.0592 0.8686 1
Se Se6 2 0.2409 0.5500 0.8612 1
Se Se7 2 0.3420 0.2359 0.1122 1
Se Se8 2 0.4585 0.8355 0.6329 1
O O9 2 0.0452 0.1742 0.5627 1
O O10 2 0.0694 0.5604 0.3200 1
O O11 2 0.2569 0.5930 0.4725 1
O O12 2 0.2807 0.8204 0.3053 1
] | 1.326 | 0.009 | 0.3686 | 0.014 |
MP | CoB10H23C13 | data_[Co4B40H92C52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6848]
_cell_length_b [10.6101]
_cell_length_c [17.6743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoB10H23C13]
_chemical_formula_sum '[Co4 B40 H92 C52]'
_cell_volume [1963.7310]
_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 4 0.2276 0.6652 0.9085 1
B B1 4 0.1690 0.7114 0.7848 1
B B2 4 0.1838 0.6589 0.3513 1
B B3 4 0.2436 0.6458 0.2658 1
B B4 4 0.3162 0.6547 0.4301 1
B B5 4 0.3428 0.7095 0.7629 1
B B6 4 0.3909 0.6008 0.8581 1
B B7 4 0.4096 0.6395 0.2905 1
B B8 4 0.4277 0.7230 0.9303 1
B B9 4 0.4565 0.6297 0.3928 1
B B10 4 0.4852 0.7347 0.8433 1
H H11 4 0.0655 0.0489 0.3728 1
H H12 4 0.0669 0.6956 0.7429 1
H H13 4 0.0751 0.0811 0.9607 1
H H14 4 0.0870 0.6056 0.3564 1
H H15 4 0.1139 0.0321 0.2403 1
H H16 4 0.1430 0.6660 0.5911 1
H H17 4 0.1430 0.1367 0.6412 1
H H18 4 0.1892 0.5853 0.2121 1
H H19 4 0.2014 0.1032 0.8285 1
H H20 4 0.2135 0.1762 0.0757 1
H H21 4 0.2434 0.1089 0.3044 1
H H22 4 0.2689 0.0411 0.2177 1
H H23 4 0.2912 0.0739 0.4760 1
H H24 4 0.3045 0.5960 0.4860 1
H H25 4 0.3186 0.6298 0.0695 1
H H26 4 0.3371 0.1102 0.9058 1
H H27 4 0.3580 0.1162 0.8087 1
H H28 4 0.3593 0.6734 0.7016 1
H H29 4 0.4080 0.2076 0.6617 1
H H30 4 0.4492 0.5037 0.8708 1
H H31 4 0.4600 0.5761 0.2494 1
H H32 4 0.4634 0.0569 0.0778 1
H H33 4 0.4973 0.6885 0.9884 1
C C34 4 0.0382 0.1605 0.9891 1
C C35 4 0.0420 0.6287 0.9376 1
C C36 4 0.0803 0.1813 0.5923 1
C C37 4 0.0827 0.7059 0.5395 1
C C38 4 0.1054 0.5170 0.9185 1
C C39 4 0.1185 0.2156 0.0553 1
C C40 4 0.1249 0.6872 0.0031 1
C C41 4 0.2167 0.0288 0.2650 1
C C42 4 0.2234 0.5036 0.9728 1
C C43 4 0.2392 0.6116 0.0218 1
C C44 4 0.2574 0.5953 0.8046 1
C C45 4 0.3012 0.0736 0.8474 1
C C46 4 0.3132 0.5695 0.3466 1
] | 1.536 | 0.129 | 0.3986 | 0.1127 |
MP | Rb12Sn2As6O | data_[Rb12Sn2As6O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [11.9802]
_cell_length_b [11.9802]
_cell_length_c [6.1237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb12Sn2As6O]
_chemical_formula_sum '[Rb12 Sn2 As6 O1]'
_cell_volume [761.1618]
_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 6 0.0866 0.5433 0.2494 1
Rb Rb1 6 0.1160 0.2319 0.2712 1
Sn Sn2 2 0.3333 0.6667 0.7512 1
As As3 6 0.2094 0.4188 0.7520 1
O O4 1 0.0000 0.0000 0.5000 1
] | 0.309 | 0.0 | 0.1478 | 0.0 |
MP | Al2CdSe4 | data_[Al16Cd8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.9705]
_cell_length_b [10.9705]
_cell_length_c [10.9705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Al2CdSe4]
_chemical_formula_sum '[Al16 Cd8 Se32]'
_cell_volume [1320.3151]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 16 0.1250 0.1250 0.6250 1
Cd Cd1 8 0.0000 0.0000 0.0000 1
Se Se2 32 0.1110 0.1110 0.3890 1
] | 1.261 | 0.046 | 0.3587 | 0.0509 |
MP | RbTeAu | data_[Rb2Te2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [6.0054]
_cell_length_b [5.2522]
_cell_length_c [7.3964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [RbTeAu]
_chemical_formula_sum '[Rb2 Te2 Au2]'
_cell_volume [233.2935]
_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 0.2500 0.5000 0.7110 1
Te Te1 2 0.2500 0.0000 0.2952 1
Au Au2 2 0.0000 0.0000 0.0000 1
] | 1.108 | 0.016 | 0.3338 | 0.0221 |
MP | Cs5CoAgCl8 | data_[Cs40Co8Ag8Cl64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [13.3553]
_cell_length_b [24.0913]
_cell_length_c [13.3385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Cs5CoAgCl8]
_chemical_formula_sum '[Cs40 Co8 Ag8 Cl64]'
_cell_volume [4291.5948]
_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
[
Cs Cs0 16 0.1576 0.0938 0.0041 1
Cs Cs1 8 0.0000 0.0932 0.6590 1
Cs Cs2 8 0.0000 0.0937 0.3403 1
Cs Cs3 8 0.2500 0.2500 0.2507 1
Co Co4 8 0.0000 0.2499 0.0000 1
Ag Ag5 8 0.2490 0.0000 0.2815 1
Cl Cl6 16 0.1362 0.1939 0.5005 1
Cl Cl7 16 0.2487 0.0999 0.7541 1
Cl Cl8 8 0.0000 0.1939 0.8638 1
Cl Cl9 8 0.0000 0.1940 0.1366 1
Cl Cl10 8 0.1484 0.0000 0.4901 1
Cl Cl11 4 0.0000 0.0000 0.1457 1
Cl Cl12 4 0.0000 0.0000 0.8535 1
] | 0.592 | 0.063 | 0.2288 | 0.0651 |
MP | TlBiF4 | data_[Tl1Bi1F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0414]
_cell_length_b [4.0414]
_cell_length_c [6.6591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TlBiF4]
_chemical_formula_sum '[Tl1 Bi1 F4]'
_cell_volume [108.7608]
_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
[
Tl Tl0 1 0.0000 0.0000 0.0000 1
Bi Bi1 1 0.5000 0.5000 0.5000 1
F F2 4 0.0000 0.5000 0.3031 1
] | 3.352 | 0.034 | 0.5748 | 0.0402 |
MP | Li6Mn5Ni3O16 | data_[Li12Mn10Ni6O32]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1039]
_cell_length_b [5.7859]
_cell_length_c [9.4388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2844]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li6Mn5Ni3O16]
_chemical_formula_sum '[Li12 Mn10 Ni6 O32]'
_cell_volume [551.6528]
_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 0.0811 0.2543 0.9402 1
Li Li1 4 0.4093 0.2431 0.4531 1
Li Li2 2 0.1743 0.0000 0.4505 1
Li Li3 2 0.3357 0.5000 0.9407 1
Mn Mn4 4 0.0840 0.2524 0.2146 1
Mn Mn5 2 0.1706 0.5000 0.4897 1
Mn Mn6 2 0.1721 0.0000 0.7147 1
Mn Mn7 2 0.3401 0.0000 0.9848 1
Ni Ni8 4 0.4164 0.2487 0.7124 1
Ni Ni9 2 0.3318 0.5000 0.2129 1
O O10 4 0.0901 0.2457 0.5933 1
O O11 4 0.2334 0.2724 0.3458 1
O O12 4 0.2538 0.2188 0.8519 1
O O13 4 0.4236 0.2517 0.0923 1
O O14 2 0.0084 0.0000 0.3211 1
O O15 2 0.0114 0.0000 0.8205 1
O O16 2 0.0148 0.5000 0.3383 1
O O17 2 0.1565 0.5000 0.1033 1
O O18 2 0.1619 0.0000 0.1032 1
O O19 2 0.3253 0.0000 0.5968 1
O O20 2 0.3354 0.5000 0.5807 1
O O21 2 0.4787 0.0000 0.8557 1
] | 0.259 | 0.08 | 0.1304 | 0.0783 |
MP | PtBr3N2 | data_[Pt2Br6N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.2435]
_cell_length_b [8.3128]
_cell_length_c [6.1854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [PtBr3N2]
_chemical_formula_sum '[Pt2 Br6 N4]'
_cell_volume [372.4471]
_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
[
Pt Pt0 2 0.0000 0.0000 0.0841 1
Br Br1 4 0.0000 0.3077 0.0424 1
Br Br2 2 0.0000 0.0000 0.4735 1
N N3 4 0.2182 0.0000 0.9547 1
] | 0.314 | 1.506 | 0.1495 | 0.569 |
MP | K4ZrC8O21 | data_[K16Zr4C32O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6938]
_cell_length_b [12.3341]
_cell_length_c [16.0100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4ZrC8O21]
_chemical_formula_sum '[K16 Zr4 C32 O84]'
_cell_volume [2107.3534]
_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 0.0188 0.7374 0.5122 1
K K1 4 0.1128 0.6504 0.7562 1
K K2 4 0.3922 0.6573 0.9154 1
K K3 4 0.4818 0.0572 0.1963 1
Zr Zr4 4 0.2386 0.1527 0.8255 1
C C5 4 0.0505 0.5244 0.3799 1
C C6 4 0.1140 0.1198 0.3190 1
C C7 4 0.1720 0.5894 0.3621 1
C C8 4 0.1745 0.1156 0.6357 1
C C9 4 0.2553 0.0985 0.3097 1
C C10 4 0.3175 0.0924 0.6467 1
C C11 4 0.3442 0.1749 0.0110 1
C C12 4 0.4612 0.1415 0.9615 1
O O13 4 0.0360 0.0463 0.3089 1
O O14 4 0.0426 0.0700 0.0946 1
O O15 4 0.0606 0.0784 0.8644 1
O O16 4 0.0897 0.2205 0.3356 1
O O17 4 0.1134 0.0997 0.5683 1
O O18 4 0.1297 0.1536 0.7031 1
O O19 4 0.1779 0.6891 0.3735 1
O O20 4 0.1814 0.5687 0.9941 1
O O21 4 0.2436 0.1828 0.9625 1
O O22 4 0.2551 0.6029 0.5883 1
O O23 4 0.2587 0.5285 0.3350 1
O O24 4 0.2967 0.0044 0.3034 1
O O25 4 0.3050 0.6945 0.1403 1
O O26 4 0.3218 0.1860 0.3062 1
O O27 4 0.3263 0.7184 0.2196 1
O O28 4 0.3561 0.1915 0.0872 1
O O29 4 0.3628 0.1063 0.7230 1
O O30 4 0.3776 0.0643 0.5866 1
O O31 4 0.3918 0.6418 0.1053 1
O O32 4 0.4341 0.6338 0.4995 1
O O33 4 0.4359 0.1267 0.8832 1
] | 0.244 | 0.85 | 0.125 | 0.4128 |
MP | PrSI | data_[Pr8S8I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.1096]
_cell_length_b [14.4887]
_cell_length_c [7.3549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PrSI]
_chemical_formula_sum '[Pr8 S8 I8]'
_cell_volume [757.6223]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.2420 0.5837 0.9699 1
S S1 8 0.0013 0.5234 0.2576 1
I I2 8 0.1822 0.1998 0.5942 1
] | 2.048 | 0.0 | 0.4604 | 0.0 |
MP | PBr5 | data_[P4Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.9797]
_cell_length_b [17.4053]
_cell_length_c [8.7965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [PBr5]
_chemical_formula_sum '[P4 Br20]'
_cell_volume [915.5284]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0379 0.1364 0.2500 1
Br Br1 8 0.2461 0.1317 0.0411 1
Br Br2 4 0.1700 0.7417 0.2500 1
Br Br3 4 0.1880 0.5364 0.2500 1
Br Br4 4 0.4836 0.6132 0.7500 1
] | 1.618 | 0.0 | 0.4094 | 0.0 |
MP | KGd(MoO4)2 | data_[K2Gd2Mo4O16]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3713]
_cell_length_b [7.0444]
_cell_length_c [10.8451]
_cell_angle_alpha [75.6096]
_cell_angle_beta [76.8425]
_cell_angle_gamma [67.5813]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KGd(MoO4)2]
_chemical_formula_sum '[K2 Gd2 Mo4 O16]'
_cell_volume [363.3706]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.1147 0.6953 0.5569 1
Gd Gd1 2 0.1215 0.1850 0.0618 1
Mo Mo2 2 0.3640 0.0608 0.7173 1
Mo Mo3 2 0.3852 0.5714 0.1697 1
O O4 2 0.1154 0.0587 0.8716 1
O O5 2 0.1777 0.5865 0.3190 1
O O6 2 0.1962 0.5164 0.0682 1
O O7 2 0.2530 0.9995 0.5970 1
O O8 2 0.3008 0.1248 0.2495 1
O O9 2 0.3014 0.6417 0.8083 1
O O10 2 0.4042 0.3047 0.6539 1
O O11 2 0.4608 0.8127 0.0845 1
] | 2.885 | 0.012 | 0.539 | 0.0176 |
MP | ZnH7C4N3O7 | data_[Zn4H28C16N12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8303]
_cell_length_b [6.7595]
_cell_length_c [13.9075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7783]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH7C4N3O7]
_chemical_formula_sum '[Zn4 H28 C16 N12 O28]'
_cell_volume [874.7377]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2199 0.6900 0.5484 1
H H1 4 0.0192 0.6829 0.8600 1
H H2 4 0.0557 0.1549 0.1023 1
H H3 4 0.1130 0.1120 0.8982 1
H H4 4 0.1414 0.0536 0.5677 1
H H5 4 0.2736 0.1681 0.9931 1
H H6 4 0.2782 0.0319 0.6875 1
H H7 4 0.4482 0.6409 0.7929 1
C C8 4 0.1589 0.6143 0.7475 1
C C9 4 0.2977 0.6697 0.8504 1
C C10 4 0.4612 0.7400 0.5128 1
C C11 4 0.4713 0.1681 0.8692 1
N N12 4 0.3178 0.7258 0.9495 1
N N13 4 0.4266 0.6699 0.8567 1
N N14 4 0.4687 0.2283 0.5416 1
O O15 4 0.0092 0.7277 0.9244 1
O O16 4 0.0450 0.6192 0.7510 1
O O17 4 0.1676 0.5604 0.6631 1
O O18 4 0.1840 0.1037 0.9795 1
O O19 4 0.2328 0.5183 0.1085 1
O O20 4 0.3383 0.1388 0.8141 1
O O21 4 0.4395 0.6389 0.6646 1
] | 3.574 | 0.097 | 0.5903 | 0.0907 |
MP | Na2CaH10C2O11 | data_[Na8Ca4H40C8O44]
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
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 [C2/c]
_cell_length_a [14.6080]
_cell_length_b [7.7116]
_cell_length_c [11.2866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2CaH10C2O11]
_chemical_formula_sum '[Na8 Ca4 H40 C8 O44]'
_cell_volume [1008.5511]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0880 0.1905 0.4863 1
Ca Ca1 4 0.0000 0.1931 0.7500 1
H H2 8 0.0607 0.4105 0.2702 1
H H3 8 0.1036 0.1905 0.0740 1
H H4 8 0.1161 0.3906 0.0474 1
H H5 8 0.1766 0.4157 0.7507 1
H H6 8 0.2155 0.4354 0.9181 1
C C7 8 0.1888 0.0238 0.3165 1
O O8 8 0.0662 0.2864 0.9999 1
O O9 8 0.1056 0.0032 0.1749 1
O O10 8 0.1472 0.4099 0.8118 1
O O11 8 0.1680 0.0099 0.9115 1
O O12 8 0.2089 0.4271 0.6357 1
O O13 4 0.0000 0.3281 0.2500 1
] | 4.629 | 0.004 | 0.6539 | 0.0073 |
MP | Sm4Ag2Se7 | data_[Sm8Ag4Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.4096]
_cell_length_b [12.4250]
_cell_length_c [7.7897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Sm4Ag2Se7]
_chemical_formula_sum '[Sm8 Ag4 Se14]'
_cell_volume [678.7298]
_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
[
Sm Sm0 2 0.1737 0.2156 0.7920 1
Sm Sm1 2 0.4792 0.3680 0.2459 1
Sm Sm2 2 0.5419 0.0552 0.4485 1
Sm Sm3 2 0.9784 0.1429 0.2420 1
Ag Ag4 2 0.1160 0.4488 0.4608 1
Ag Ag5 2 0.7033 0.3193 0.7895 1
Se Se6 2 0.0490 0.3402 0.0540 1
Se Se7 2 0.2266 0.0118 0.6258 1
Se Se8 2 0.3399 0.2481 0.4896 1
Se Se9 2 0.4138 0.4240 0.8657 1
Se Se10 2 0.5549 0.1677 0.0911 1
Se Se11 2 0.8194 0.0690 0.8182 1
Se Se12 2 0.8540 0.3002 0.4930 1
] | 1.629 | 0.083 | 0.4108 | 0.0805 |
MP | Li3Fe(BO3)2 | data_[Li6Fe2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0391]
_cell_length_b [6.4276]
_cell_length_c [8.0468]
_cell_angle_alpha [73.8806]
_cell_angle_beta [89.3285]
_cell_angle_gamma [89.3217]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Fe(BO3)2]
_chemical_formula_sum '[Li6 Fe2 B4 O12]'
_cell_volume [250.3546]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1730 0.4794 0.2445 1
Li Li1 1 0.1750 0.7622 0.8877 1
Li Li2 1 0.3230 0.5969 0.5758 1
Li Li3 1 0.6771 0.4033 0.4303 1
Li Li4 1 0.8245 0.5357 0.7634 1
Li Li5 1 0.8333 0.2400 0.1169 1
Fe Fe6 1 0.3522 0.9456 0.2290 1
Fe Fe7 1 0.6534 0.0544 0.7754 1
B B8 1 0.1670 0.1817 0.5893 1
B B9 1 0.3390 0.3317 0.9288 1
B B10 1 0.6663 0.6672 0.0737 1
B B11 1 0.8358 0.8188 0.4155 1
O O12 1 0.1142 0.8190 0.4085 1
O O13 1 0.2104 0.4975 0.8174 1
O O14 1 0.2190 0.2150 0.0853 1
O O15 1 0.2977 0.0204 0.7176 1
O O16 1 0.3002 0.3393 0.4716 1
O O17 1 0.4009 0.7271 0.1041 1
O O18 1 0.6061 0.2733 0.8997 1
O O19 1 0.7021 0.6628 0.5338 1
O O20 1 0.7059 0.9822 0.2882 1
O O21 1 0.7824 0.7782 0.9139 1
O O22 1 0.7970 0.5053 0.1880 1
O O23 1 0.8890 0.1771 0.5935 1
] | 2.466 | 0.026 | 0.5024 | 0.0325 |
MP | VH24C4N4Cl7 | data_[V4H96C16N16Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [16.1532]
_cell_length_b [7.3896]
_cell_length_c [20.0485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.0224]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [VH24C4N4Cl7]
_chemical_formula_sum '[V4 H96 C16 N16 Cl28]'
_cell_volume [1885.2130]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.0000 1
V V1 2 0.5000 0.0000 0.0000 1
H H2 4 0.0318 0.4331 0.1552 1
H H3 4 0.0406 0.3732 0.6198 1
H H4 4 0.0571 0.4341 0.0855 1
H H5 4 0.0608 0.1625 0.3284 1
H H6 4 0.0920 0.1380 0.8598 1
H H7 4 0.1463 0.1178 0.3008 1
H H8 4 0.1963 0.0563 0.9531 1
H H9 4 0.1981 0.2141 0.4015 1
H H10 4 0.1999 0.4709 0.2689 1
H H11 4 0.2103 0.1333 0.8822 1
H H12 4 0.2168 0.3627 0.7136 1
H H13 4 0.2260 0.4024 0.1975 1
H H14 4 0.2677 0.3992 0.4810 1
H H15 4 0.2756 0.0724 0.7283 1
H H16 4 0.2869 0.3611 0.9873 1
H H17 4 0.2921 0.1961 0.1870 1
H H18 4 0.3026 0.4816 0.0726 1
H H19 4 0.3162 0.1578 0.6761 1
H H20 4 0.3800 0.1068 0.1695 1
H H21 4 0.4020 0.1331 0.7804 1
H H22 4 0.4282 0.1643 0.2756 1
H H23 4 0.4418 0.4762 0.0234 1
H H24 4 0.4456 0.3500 0.5793 1
H H25 4 0.4724 0.4423 0.1186 1
C C26 4 0.1394 0.1223 0.3519 1
C C27 4 0.1873 0.4979 0.7100 1
C C28 4 0.3120 0.4871 0.0232 1
C C29 4 0.3618 0.1129 0.2138 1
N N30 4 0.0725 0.4988 0.1381 1
N N31 4 0.1607 0.0629 0.8891 1
N N32 4 0.3376 0.0743 0.7257 1
N N33 4 0.4249 0.4849 0.5633 1
Cl Cl34 4 0.0873 0.0106 0.1508 1
Cl Cl35 4 0.1110 0.2413 0.0157 1
Cl Cl36 4 0.1266 0.2197 0.5261 1
Cl Cl37 4 0.3696 0.2189 0.8985 1
Cl Cl38 4 0.3933 0.2408 0.4062 1
Cl Cl39 4 0.4124 0.0197 0.5635 1
Cl Cl40 2 0.0000 0.3802 0.7500 1
Cl Cl41 2 0.5000 0.3866 0.7500 1
] | 0.155 | 0.066 | 0.0896 | 0.0675 |
MP | Fe3(PO5)2 | data_[Fe6P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4805]
_cell_length_b [7.4074]
_cell_length_c [7.3889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe3(PO5)2]
_chemical_formula_sum '[Fe6 P4 O20]'
_cell_volume [358.2392]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2640 0.2252 0.7778 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
P P2 4 0.2521 0.6273 0.9981 1
O O3 4 0.0686 0.7390 0.4179 1
O O4 4 0.1999 0.5014 0.8085 1
O O5 4 0.2109 0.1445 0.0027 1
O O6 4 0.2669 0.5131 0.1765 1
O O7 4 0.4468 0.7343 0.0585 1
] | 0.18 | 0.08 | 0.1001 | 0.0783 |
MP | SrLi2Ta2O7 | data_[Sr2Li4Ta4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9827]
_cell_length_b [3.9827]
_cell_length_c [18.5366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SrLi2Ta2O7]
_chemical_formula_sum '[Sr2 Li4 Ta4 O14]'
_cell_volume [294.0185]
_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 0.0000 0.0000 0.0000 1
Li Li1 4 0.0000 0.5000 0.2500 1
Ta Ta2 4 0.0000 0.0000 0.3859 1
O O3 8 0.0000 0.5000 0.1037 1
O O4 4 0.0000 0.0000 0.2837 1
O O5 2 0.0000 0.0000 0.5000 1
] | 2.167 | 0.002 | 0.473 | 0.0042 |
MP | LiCu(PO3)3 | data_[Li4Cu4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5913]
_cell_length_b [9.6052]
_cell_length_c [9.6271]
_cell_angle_alpha [105.8605]
_cell_angle_beta [106.8571]
_cell_angle_gamma [112.6771]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCu(PO3)3]
_chemical_formula_sum '[Li4 Cu4 P12 O36]'
_cell_volume [704.7796]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3477 0.9317 0.4987 1
Li Li1 2 0.3618 0.1669 0.3188 1
Cu Cu2 2 0.1024 0.2929 0.2137 1
Cu Cu3 2 0.2581 0.7696 0.7182 1
P P4 2 0.0133 0.3951 0.6467 1
P P5 2 0.0467 0.7872 0.1564 1
P P6 2 0.1872 0.0837 0.9236 1
P P7 2 0.3168 0.4305 0.5888 1
P P8 2 0.4241 0.6644 0.2958 1
P P9 2 0.4872 0.8517 0.1007 1
O O10 2 0.0154 0.3760 0.8064 1
O O11 2 0.0396 0.7306 0.9921 1
O O12 2 0.0554 0.5716 0.6749 1
O O13 2 0.0930 0.9012 0.8027 1
O O14 2 0.1045 0.1775 0.8453 1
O O15 2 0.1547 0.7436 0.4943 1
O O16 2 0.1587 0.3603 0.6298 1
O O17 2 0.2116 0.9270 0.2946 1
O O18 2 0.2133 0.1300 0.0942 1
O O19 2 0.2621 0.3130 0.4164 1
O O20 2 0.2644 0.5176 0.2585 1
O O21 2 0.3650 0.1777 0.9189 1
O O22 2 0.3659 0.8273 0.9468 1
O O23 2 0.3918 0.6982 0.1370 1
O O24 2 0.3954 0.6153 0.6418 1
O O25 2 0.4332 0.3852 0.7045 1
O O26 2 0.4377 0.9856 0.7499 1
O O27 2 0.4943 0.8237 0.4433 1
] | 0.715 | 0.002 | 0.2576 | 0.0042 |
MP | Co3(P2O7)2 | data_[Co3P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P-1]
_cell_length_a [5.4482]
_cell_length_b [6.9400]
_cell_length_c [7.2696]
_cell_angle_alpha [75.8181]
_cell_angle_beta [80.9702]
_cell_angle_gamma [67.7532]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co3(P2O7)2]
_chemical_formula_sum '[Co3 P4 O14]'
_cell_volume [246.0211]
_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
[
Co Co0 2 0.1865 0.5115 0.3098 1
Co Co1 1 0.0000 0.0000 0.0000 1
P P2 2 0.2095 0.7260 0.6572 1
P P3 2 0.3520 0.3133 0.9361 1
O O4 2 0.0529 0.6502 0.5444 1
O O5 2 0.0565 0.9344 0.7219 1
O O6 2 0.1675 0.2301 0.8629 1
O O7 2 0.2439 0.5631 0.8607 1
O O8 2 0.3126 0.2907 0.1518 1
O O9 2 0.3503 0.7613 0.1324 1
O O10 2 0.4836 0.6958 0.5565 1
] | 0.097 | 0.107 | 0.0629 | 0.0978 |
MP | Li3ErBr6 | data_[Li12Er4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Er 1.2400 1.7500 1.0300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.9309]
_cell_length_b [11.9054]
_cell_length_c [13.2571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3ErBr6]
_chemical_formula_sum '[Li12 Er4 Br24]'
_cell_volume [1078.1109]
_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 0.2439 0.4185 0.9997 1
Li Li1 4 0.0000 0.4071 0.2500 1
Er Er2 4 0.2500 0.2500 0.5000 1
Br Br3 8 0.1208 0.4191 0.6190 1
Br Br4 8 0.1209 0.2548 0.1197 1
Br Br5 8 0.1341 0.0814 0.6214 1
] | 4.346 | 0.002 | 0.6382 | 0.0042 |
MP | Ba3Y4O9 | data_[Ba9Y12O27]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.1607]
_cell_length_b [6.1607]
_cell_length_c [25.7038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba3Y4O9]
_chemical_formula_sum '[Ba9 Y12 O27]'
_cell_volume [844.8747]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.1648 1
Ba Ba1 3 0.0000 0.0000 0.5835 1
Ba Ba2 3 0.0000 0.0000 0.9983 1
Y Y3 3 0.0000 0.0000 0.2996 1
Y Y4 3 0.0000 0.0000 0.4253 1
Y Y5 3 0.0000 0.0000 0.7377 1
Y Y6 3 0.0000 0.0000 0.8631 1
O O7 9 0.0005 0.4355 0.5814 1
O O8 9 0.0135 0.5690 0.0249 1
O O9 9 0.1091 0.7610 0.4705 1
] | 3.32 | 0.014 | 0.5724 | 0.0199 |
MP | BaSr4Cl10 | data_[Ba2Sr8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0312]
_cell_length_b [5.0312]
_cell_length_c [35.6692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [BaSr4Cl10]
_chemical_formula_sum '[Ba2 Sr8 Cl20]'
_cell_volume [902.8875]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Sr Sr1 4 0.0000 0.0000 0.2004 1
Sr Sr2 4 0.0000 0.0000 0.3981 1
Cl Cl3 8 0.0000 0.5000 0.0532 1
Cl Cl4 8 0.0000 0.5000 0.1511 1
Cl Cl5 4 0.0000 0.5000 0.2500 1
] | 5.168 | 0.005 | 0.6814 | 0.0088 |
MP | Mg2VBiO6 | data_[Mg8V4Bi4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4923]
_cell_length_b [5.5246]
_cell_length_c [8.0146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg2VBiO6]
_chemical_formula_sum '[Mg8 V4 Bi4 O24]'
_cell_volume [553.1315]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0847 0.2500 0.8012 1
Mg Mg1 4 0.0948 0.2500 0.1878 1
V V2 4 0.1984 0.7500 0.9813 1
Bi Bi3 4 0.0907 0.7500 0.5127 1
O O4 8 0.0074 0.0021 0.3287 1
O O5 8 0.1173 0.0103 0.9934 1
O O6 4 0.2065 0.2500 0.6366 1
O O7 4 0.2408 0.2500 0.2892 1
] | 3.291 | 0.006 | 0.5703 | 0.0101 |
MP | FeB2P2(HO4)3 | data_[Fe4B8P8H12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
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 [C2/c]
_cell_length_a [16.9259]
_cell_length_b [6.6042]
_cell_length_c [6.8885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeB2P2(HO4)3]
_chemical_formula_sum '[Fe4 B8 P8 H12 O48]'
_cell_volume [755.8711]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2500 0.2500 0.0000 1
B B1 8 0.0918 0.2573 0.6552 1
P P2 8 0.1412 0.3714 0.3214 1
H H3 8 0.1645 0.0127 0.7364 1
H H4 4 0.0000 0.0000 0.0000 1
O O5 8 0.0130 0.1266 0.6514 1
O O6 8 0.0818 0.4634 0.7161 1
O O7 8 0.0911 0.2403 0.4434 1
O O8 8 0.1598 0.1586 0.7761 1
O O9 8 0.1660 0.2216 0.1741 1
O O10 8 0.2137 0.4692 0.4533 1
] | 2.337 | 0.074 | 0.4901 | 0.0737 |
MP | CuI | data_[Cu2I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1555]
_cell_length_b [4.1555]
_cell_length_c [7.4366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CuI]
_chemical_formula_sum '[Cu2 I2]'
_cell_volume [111.2128]
_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
[
Cu Cu0 2 0.3333 0.6667 0.4059 1
I I1 2 0.3333 0.6667 0.7557 1
] | 1.647 | 0.0 | 0.4132 | 0.0 |
MP | Ti2FeRu | data_[Ti4Fe2Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.8913]
_cell_length_b [13.4779]
_cell_length_c [18.8358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti2FeRu]
_chemical_formula_sum '[Ti4 Fe2 Ru2]'
_cell_volume [2257.1982]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.2458 0.5000 0.5000 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
Ru Ru2 2 0.0000 0.5000 0.5000 1
] | 0.167 | 3.664 | 0.0947 | 0.8601 |
MP | SrCu2SnS4 | data_[Sr3Cu6Sn3S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [6.3471]
_cell_length_b [6.3471]
_cell_length_c [15.5895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [SrCu2SnS4]
_chemical_formula_sum '[Sr3 Cu6 Sn3 S12]'
_cell_volume [543.8865]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.5630 0.8333 1
Cu Cu1 6 0.0726 0.6356 0.5878 1
Sn Sn2 3 0.0000 0.7050 0.3333 1
S S3 6 0.0449 0.4857 0.2126 1
S S4 6 0.1172 0.3531 0.6713 1
] | 0.403 | 0.008 | 0.1775 | 0.0128 |
MP | H2CO | data_[H36C18O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [R3c]
_cell_length_a [9.5176]
_cell_length_b [9.5176]
_cell_length_c [8.4025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [H2CO]
_chemical_formula_sum '[H36 C18 O18]'
_cell_volume [659.1648]
_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
[
H H0 18 0.1001 0.4077 0.6419 1
H H1 18 0.1491 0.0146 0.1571 1
C C2 18 0.1477 0.0147 0.0252 1
O O3 18 0.0148 0.8655 0.9695 1
] | 6.239 | 0.233 | 0.729 | 0.1743 |
MP | LiCr(GeO3)2 | data_[Li4Cr4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2676]
_cell_length_b [8.7273]
_cell_length_c [5.5812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCr(GeO3)2]
_chemical_formula_sum '[Li4 Cr4 Ge8 O24]'
_cell_volume [466.5513]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2759 0.7500 1
Cr Cr1 4 0.0000 0.0878 0.2500 1
Ge Ge2 8 0.2090 0.4055 0.2468 1
O O3 8 0.1046 0.0899 0.6426 1
O O4 8 0.1379 0.4712 0.9216 1
O O5 8 0.1404 0.2219 0.2025 1
] | 2.859 | 0.029 | 0.5368 | 0.0354 |
MP | P4PtIO10 | data_[P16Pt4I4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0339]
_cell_length_b [22.0912]
_cell_length_c [15.8369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P4PtIO10]
_chemical_formula_sum '[P16 Pt4 I4 O40]'
_cell_volume [3486.5140]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0982 0.0641 0.9248 1
P P1 4 0.2502 0.6045 0.2962 1
P P2 4 0.3092 0.0009 0.0916 1
P P3 4 0.4341 0.6485 0.4887 1
Pt Pt4 4 0.4704 0.5396 0.5467 1
I I5 4 0.3132 0.0553 0.8084 1
O O6 4 0.0130 0.5411 0.6600 1
O O7 4 0.1288 0.5668 0.2618 1
O O8 4 0.1435 0.1235 0.9667 1
O O9 4 0.1818 0.0069 0.9876 1
O O10 4 0.2920 0.6218 0.4044 1
O O11 4 0.3133 0.5651 0.6176 1
O O12 4 0.3371 0.6284 0.2558 1
O O13 4 0.3516 0.0563 0.1476 1
O O14 4 0.4017 0.6804 0.5578 1
O O15 4 0.4531 0.1511 0.0376 1
] | 0.314 | 0.503 | 0.1495 | 0.2969 |
MP | LiP2WO7 | data_[Li4P8W4O28]
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 [P2_1/c]
_cell_length_a [7.2392]
_cell_length_b [8.5825]
_cell_length_c [9.1108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiP2WO7]
_chemical_formula_sum '[Li4 P8 W4 O28]'
_cell_volume [519.2514]
_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 0.2870 0.0475 0.1678 1
P P1 4 0.0620 0.7339 0.2467 1
P P2 4 0.4594 0.7265 0.5291 1
W W3 4 0.2420 0.0768 0.6134 1
O O4 4 0.0209 0.5965 0.1219 1
O O5 4 0.1131 0.2356 0.1978 1
O O6 4 0.1147 0.6162 0.6914 1
O O7 4 0.2493 0.6628 0.3981 1
O O8 4 0.3902 0.2334 0.0516 1
O O9 4 0.4310 0.6138 0.0914 1
O O10 4 0.4879 0.0958 0.8460 1
] | 4.092 | 0.048 | 0.6233 | 0.0526 |
MP | Zn2Cu10Sb4S13 | data_[Zn4Cu20Sb8S26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [10.3994]
_cell_length_b [10.3994]
_cell_length_c [10.5147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Zn2Cu10Sb4S13]
_chemical_formula_sum '[Zn4 Cu20 Sb8 S26]'
_cell_volume [1137.1294]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.2261 1
Cu Cu1 8 0.0000 0.2239 0.0000 1
Cu Cu2 8 0.0000 0.2534 0.5000 1
Cu Cu3 4 0.0000 0.5000 0.2500 1
Sb Sb4 8 0.2305 0.2305 0.2363 1
S S5 16 0.1137 0.3650 0.8846 1
S S6 8 0.1178 0.1178 0.6301 1
S S7 2 0.0000 0.0000 0.0000 1
] | 0.529 | 0.042 | 0.2128 | 0.0474 |
MP | Li8Co(O2F)2 | data_[Li16Co2O8F4]
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 [P-1]
_cell_length_a [5.4733]
_cell_length_b [5.5180]
_cell_length_c [10.7866]
_cell_angle_alpha [75.6624]
_cell_angle_beta [76.7374]
_cell_angle_gamma [60.9273]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li8Co(O2F)2]
_chemical_formula_sum '[Li16 Co2 O8 F4]'
_cell_volume [273.5586]
_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 0.0491 0.7246 0.8328 1
Li Li1 2 0.0931 0.4333 0.6648 1
Li Li2 2 0.2250 0.8829 0.3225 1
Li Li3 2 0.2351 0.1767 0.4861 1
Li Li4 2 0.3057 0.5879 0.1799 1
Li Li5 2 0.4077 0.0666 0.8180 1
Li Li6 2 0.4132 0.2847 0.0030 1
Li Li7 2 0.4230 0.7959 0.6839 1
Co Co8 1 0.0000 0.0000 0.0000 1
Co Co9 1 0.5000 0.5000 0.5000 1
O O10 2 0.2447 0.5225 0.3787 1
O O11 2 0.2791 0.9602 0.1169 1
O O12 2 0.3534 0.7304 0.8796 1
O O13 2 0.4588 0.1409 0.6186 1
F F14 2 0.0429 0.3822 0.8569 1
F F15 2 0.1048 0.7892 0.6376 1
] | 2.509 | 0.123 | 0.5064 | 0.1087 |
MP | LiCr3(P3O10)2 | data_[Li4Cr12P24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [12.5933]
_cell_length_b [13.6972]
_cell_length_c [10.2012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [LiCr3(P3O10)2]
_chemical_formula_sum '[Li4 Cr12 P24 O80]'
_cell_volume [1759.6296]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.1075 1
Cr Cr1 8 0.2175 0.2770 0.0470 1
Cr Cr2 4 0.0000 0.0000 0.3886 1
P P3 8 0.0508 0.1911 0.5626 1
P P4 8 0.1960 0.1350 0.7686 1
P P5 8 0.2165 0.4318 0.7959 1
O O6 8 0.0618 0.2760 0.0706 1
O O7 8 0.0729 0.1032 0.4692 1
O O8 8 0.0783 0.1485 0.7086 1
O O9 8 0.1071 0.4752 0.7478 1
O O10 8 0.1254 0.2752 0.5300 1
O O11 8 0.1979 0.0202 0.7979 1
O O12 8 0.1987 0.1865 0.8968 1
O O13 8 0.2024 0.4002 0.9381 1
O O14 8 0.2229 0.1575 0.1636 1
O O15 8 0.2371 0.3569 0.2065 1
] | 1.722 | 0.076 | 0.4226 | 0.0752 |
MP | VH12C2S2(O2F)6 | data_[V2H24C4S4O24F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8755]
_cell_length_b [7.0936]
_cell_length_c [6.6478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [VH12C2S2(O2F)6]
_chemical_formula_sum '[V2 H24 C4 S4 O24 F12]'
_cell_volume [864.8369]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.0000 1
H H1 8 0.0696 0.1131 0.6900 1
H H2 8 0.0812 0.2544 0.2992 1
H H3 8 0.0892 0.3116 0.0728 1
C C4 4 0.2257 0.5000 0.7116 1
S S5 4 0.1245 0.5000 0.6897 1
O O6 8 0.0716 0.2147 0.1541 1
O O7 8 0.0989 0.3260 0.5755 1
O O8 4 0.0512 0.0000 0.7461 1
O O9 4 0.1173 0.5000 0.9040 1
F F10 8 0.2439 0.1552 0.1855 1
F F11 4 0.2393 0.5000 0.5202 1
] | 2.423 | 0.161 | 0.4984 | 0.133 |
MP | LiTaN2 | data_[Li8Ta8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.1873]
_cell_length_b [18.6361]
_cell_length_c [4.2030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0064]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiTaN2]
_chemical_formula_sum '[Li8 Ta8 N16]'
_cell_volume [327.9784]
_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 0.0022 0.6871 0.2462 1
Li Li1 4 0.4991 0.0627 0.2515 1
Ta Ta2 4 0.0097 0.5624 0.7590 1
Ta Ta3 4 0.4935 0.1875 0.7701 1
N N4 4 0.0001 0.6757 0.7500 1
N N5 4 0.0003 0.0507 0.2532 1
N N6 4 0.4989 0.1993 0.2498 1
N N7 4 0.4991 0.5743 0.7454 1
] | 0.389 | 0.0 | 0.1733 | 0.0 |
MP | Ho7PtI12 | data_[Ho21Pt3I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pt 2.2800 1.3500 0.8050
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.6909]
_cell_length_b [15.6909]
_cell_length_c [10.7715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ho7PtI12]
_chemical_formula_sum '[Ho21 Pt3 I36]'
_cell_volume [2296.6941]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 18 0.0443 0.1590 0.3563 1
Ho Ho1 3 0.0000 0.0000 0.0000 1
Pt Pt2 3 0.0000 0.0000 0.5000 1
I I3 18 0.0179 0.5845 0.1593 1
I I4 18 0.0509 0.1799 0.8371 1
] | 0.082 | 0.0 | 0.0553 | 0.0 |
MP | LiFePO4 | data_[Li4Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.6121]
_cell_length_b [5.0989]
_cell_length_c [8.5910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li4 Fe4 P4 O16]'
_cell_volume [359.3221]
_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 0.2549 0.1946 0.5051 1
Fe Fe1 4 0.4997 0.3026 0.2491 1
P P2 4 0.1263 0.2940 0.1263 1
O O3 4 0.0976 0.1718 0.2813 1
O O4 4 0.1511 0.4048 0.6496 1
O O5 4 0.2810 0.1730 0.0967 1
O O6 4 0.4753 0.2726 0.4777 1
] | 3.609 | 0.015 | 0.5926 | 0.021 |
MP | LiSiSbCO7 | data_[Li2Si2Sb2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2173]
_cell_length_b [6.4640]
_cell_length_c [9.0202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiSiSbCO7]
_chemical_formula_sum '[Li2 Si2 Sb2 C2 O14]'
_cell_volume [303.5314]
_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 0.2295 0.5090 0.8007 1
Si Si1 2 0.2754 0.2501 0.4297 1
Sb Sb2 2 0.2024 0.7456 0.3402 1
C C3 2 0.2762 0.7517 0.0669 1
O O4 2 0.0442 0.7542 0.1238 1
O O5 2 0.1449 0.2578 0.5902 1
O O6 2 0.1732 0.0522 0.3295 1
O O7 2 0.2015 0.4455 0.3217 1
O O8 2 0.3145 0.7253 0.9356 1
O O9 2 0.4113 0.7361 0.5294 1
O O10 2 0.4652 0.7747 0.1764 1
] | 3.237 | 0.079 | 0.5664 | 0.0775 |
MP | Li3SiSnBO7 | data_[Li6Si2Sn2B2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1388]
_cell_length_b [6.5749]
_cell_length_c [8.5448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3SiSnBO7]
_chemical_formula_sum '[Li6 Si2 Sn2 B2 O14]'
_cell_volume [287.4049]
_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 0.2526 0.5083 0.7631 1
Li Li1 2 0.2506 0.2500 0.0931 1
Si Si2 2 0.2687 0.2500 0.4198 1
Sn Sn3 2 0.2094 0.7500 0.3273 1
B B4 2 0.2887 0.7500 0.0349 1
O O5 4 0.1672 0.0603 0.3048 1
O O6 2 0.0340 0.7500 0.0814 1
O O7 2 0.1555 0.2500 0.5928 1
O O8 2 0.3583 0.7500 0.8860 1
O O9 2 0.4085 0.7500 0.5466 1
O O10 2 0.4856 0.7500 0.1643 1
] | 3.724 | 0.064 | 0.6003 | 0.0659 |
MP | CsCuS6 | data_[Cs4Cu4S24]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5850]
_cell_length_b [10.9443]
_cell_length_c [11.5609]
_cell_angle_alpha [73.6063]
_cell_angle_beta [83.7634]
_cell_angle_gamma [77.9327]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsCuS6]
_chemical_formula_sum '[Cs4 Cu4 S24]'
_cell_volume [899.0740]
_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 2 0.1691 0.3032 0.4211 1
Cs Cs1 2 0.3192 0.6977 0.0721 1
Cu Cu2 2 0.1526 0.4977 0.8709 1
Cu Cu3 2 0.3989 0.5061 0.6135 1
S S4 2 0.1075 0.2066 0.7627 1
S S5 2 0.1479 0.3965 0.0727 1
S S6 2 0.1599 0.3965 0.7200 1
S S7 2 0.1679 0.0852 0.0601 1
S S8 2 0.1972 0.7977 0.7293 1
S S9 2 0.2208 0.9298 0.4317 1
S S10 2 0.2861 0.0840 0.8873 1
S S11 2 0.2876 0.2048 0.1251 1
S S12 2 0.3166 0.9281 0.5973 1
S S13 2 0.3197 0.6197 0.4169 1
S S14 2 0.3685 0.6138 0.7615 1
S S15 2 0.4049 0.7992 0.3619 1
] | 1.079 | 0.0 | 0.3289 | 0.0 |
MP | LiFe(CO3)2 | data_[Li4Fe4C8O24]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3355]
_cell_length_b [9.9918]
_cell_length_c [9.1031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFe(CO3)2]
_chemical_formula_sum '[Li4 Fe4 C8 O24]'
_cell_volume [562.2285]
_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 0.3422 0.6107 0.8354 1
Fe Fe1 4 0.4859 0.1460 0.9253 1
C C2 4 0.0940 0.5089 0.3594 1
C C3 4 0.4684 0.6110 0.2236 1
O O4 4 0.1078 0.0078 0.2180 1
O O5 4 0.1994 0.0959 0.8528 1
O O6 4 0.2071 0.6136 0.4491 1
O O7 4 0.4633 0.6932 0.3307 1
O O8 4 0.4661 0.0173 0.7366 1
O O9 4 0.4772 0.6601 0.0942 1
] | 1.474 | 0.078 | 0.39 | 0.0768 |
MP | Li2V(FeO3)2 | data_[Li12V6Fe12O36]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7250]
_cell_length_b [8.7788]
_cell_length_c [5.9510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2V(FeO3)2]
_chemical_formula_sum '[Li12 V6 Fe12 O36]'
_cell_volume [639.8592]
_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 8 0.1696 0.3352 0.8278 1
Li Li1 4 0.0000 0.1702 0.5000 1
V V2 4 0.0000 0.1633 0.0000 1
V V3 2 0.0000 0.5000 0.0000 1
Fe Fe4 8 0.1667 0.3350 0.3363 1
Fe Fe5 4 0.1671 0.0000 0.3419 1
O O6 8 0.0048 0.3280 0.2274 1
O O7 8 0.1576 0.1700 0.1094 1
O O8 8 0.1746 0.1712 0.5614 1
O O9 4 0.0076 0.0000 0.2366 1
O O10 4 0.1537 0.5000 0.0883 1
O O11 4 0.1770 0.5000 0.5613 1
] | 1.487 | 0.141 | 0.3919 | 0.1204 |
MP | Li2CrSiO5 | data_[Li16Cr8Si8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.0443]
_cell_length_b [5.0377]
_cell_length_c [12.4827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2CrSiO5]
_chemical_formula_sum '[Li16 Cr8 Si8 O40]'
_cell_volume [722.7445]
_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 0.0922 0.7220 0.1553 1
Li Li1 4 0.1833 0.2122 0.8249 1
Li Li2 4 0.3205 0.7389 0.6444 1
Li Li3 4 0.4083 0.2252 0.0629 1
Cr Cr4 4 0.0608 0.7293 0.8671 1
Cr Cr5 4 0.4375 0.2301 0.8053 1
Si Si6 4 0.1601 0.2120 0.0648 1
Si Si7 4 0.3377 0.7202 0.9057 1
O O8 4 0.0050 0.5464 0.7125 1
O O9 4 0.0955 0.1647 0.6390 1
O O10 4 0.1242 0.1178 0.4393 1
O O11 4 0.1323 0.6086 0.5350 1
O O12 4 0.2002 0.6949 0.3467 1
O O13 4 0.3011 0.2326 0.1431 1
O O14 4 0.3553 0.1031 0.3950 1
O O15 4 0.3818 0.6189 0.3204 1
O O16 4 0.4060 0.6725 0.5460 1
O O17 4 0.4997 0.0470 0.7108 1
] | 0.254 | 0.087 | 0.1286 | 0.0835 |
MP | Zn(HO)2 | data_[Zn4H8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [5.4377]
_cell_length_b [5.9578]
_cell_length_c [6.3383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Zn(HO)2]
_chemical_formula_sum '[Zn4 H8 O8]'
_cell_volume [205.3407]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1160 0.0490 0.2876 1
H H1 4 0.1654 0.5990 0.7797 1
H H2 4 0.1834 0.2755 0.6021 1
O O3 4 0.1479 0.1145 0.6032 1
O O4 4 0.1831 0.3652 0.1990 1
] | 2.776 | 0.08 | 0.5299 | 0.0783 |
MP | SrCa4P3O12F | data_[Sr2Ca8P6O24F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
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 [P6_3]
_cell_length_a [9.5429]
_cell_length_b [9.5429]
_cell_length_c [7.0241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [SrCa4P3O12F]
_chemical_formula_sum '[Sr2 Ca8 P6 O24 F2]'
_cell_volume [553.9699]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3333 0.6667 0.2134 1
Ca Ca1 6 0.0012 0.2458 0.4610 1
Ca Ca2 2 0.3333 0.6667 0.7119 1
P P3 6 0.0280 0.3945 0.9631 1
O O4 6 0.0805 0.3351 0.7861 1
O O5 6 0.0914 0.3472 0.1420 1
O O6 6 0.1137 0.5828 0.9520 1
O O7 6 0.1581 0.6817 0.4733 1
F F8 2 0.0000 0.0000 0.4671 1
] | 5.499 | 0.005 | 0.697 | 0.0088 |
MP | Ca7Si6H4CO23 | data_[Ca14Si12H8C2O46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
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 [Cm]
_cell_length_a [11.1117]
_cell_length_b [15.3436]
_cell_length_c [6.6932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca7Si6H4CO23]
_chemical_formula_sum '[Ca14 Si12 H8 C2 O46]'
_cell_volume [1030.9668]
_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 0.0108 0.2499 0.5142 1
Ca Ca1 4 0.2288 0.1462 0.0259 1
Ca Ca2 4 0.3079 0.3650 0.9993 1
Ca Ca3 2 0.0020 0.0000 0.5401 1
Si Si4 4 0.0135 0.3234 0.0161 1
Si Si5 4 0.2348 0.3951 0.4439 1
Si Si6 4 0.2840 0.1041 0.5788 1
H H7 2 0.0711 0.5000 0.8349 1
H H8 2 0.1643 0.5000 0.7069 1
H H9 2 0.3390 0.0000 0.2964 1
H H10 2 0.4276 0.0000 0.1582 1
C C11 2 0.4992 0.5000 0.0014 1
O O12 4 0.0227 0.0733 0.9290 1
O O13 4 0.1008 0.3958 0.2055 1
O O14 4 0.1068 0.2729 0.9221 1
O O15 4 0.1518 0.1208 0.6203 1
O O16 4 0.2089 0.3374 0.6219 1
O O17 4 0.3120 0.1630 0.4045 1
O O18 4 0.3627 0.3734 0.3944 1
O O19 4 0.4104 0.1095 0.8273 1
O O20 4 0.4280 0.2361 0.1109 1
O O21 2 0.1636 0.5000 0.8547 1
O O22 2 0.2535 0.5000 0.5321 1
O O23 2 0.2826 0.0000 0.4975 1
O O24 2 0.3359 0.0000 0.1442 1
O O25 2 0.4420 0.5000 0.1357 1
] | 4.581 | 0.015 | 0.6513 | 0.021 |
MP | Sr4ZrTi3O12 | data_[Sr4Zr1Ti3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.0373]
_cell_length_b [5.6573]
_cell_length_c [11.3238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Sr4ZrTi3O12]
_chemical_formula_sum '[Sr4 Zr1 Ti3 O12]'
_cell_volume [258.6352]
_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
[
Sr Sr0 2 0.5000 0.0000 0.2623 1
Sr Sr1 1 0.5000 0.5000 0.0000 1
Sr Sr2 1 0.5000 0.5000 0.5000 1
Zr Zr3 1 0.0000 0.0000 0.0000 1
Ti Ti4 2 0.0000 0.5000 0.2549 1
Ti Ti5 1 0.0000 0.0000 0.5000 1
O O6 4 0.0000 0.2477 0.3779 1
O O7 4 0.0000 0.2604 0.1322 1
O O8 2 0.5000 0.5000 0.2584 1
O O9 1 0.5000 0.0000 0.0000 1
O O10 1 0.5000 0.0000 0.5000 1
] | 1.981 | 0.028 | 0.453 | 0.0345 |
MP | La2Zr2O7 | data_[La4Zr4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.7105]
_cell_length_b [3.7002]
_cell_length_c [11.1536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [La2Zr2O7]
_chemical_formula_sum '[La4 Zr4 O14]'
_cell_volume [318.2187]
_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 0.0000 0.5000 0.5000 1
La La1 2 0.2500 0.0000 0.2235 1
Zr Zr2 2 0.0000 0.5000 0.0000 1
Zr Zr3 2 0.2500 0.0000 0.7637 1
O O4 4 0.0257 0.0000 0.8864 1
O O5 4 0.0355 0.0000 0.3657 1
O O6 2 0.2500 0.5000 0.0971 1
O O7 2 0.2500 0.5000 0.6333 1
O O8 2 0.2500 0.5000 0.8662 1
] | 2.225 | 0.272 | 0.479 | 0.1948 |
MP | Rb2ZnBr4 | data_[Rb8Zn4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7870]
_cell_length_b [9.9261]
_cell_length_c [15.7284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2ZnBr4]
_chemical_formula_sum '[Rb8 Zn4 Br16]'
_cell_volume [1058.9427]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0817 0.5146 0.8278 1
Rb Rb1 4 0.3411 0.6228 0.6031 1
Zn Zn2 4 0.3259 0.2262 0.5767 1
Br Br3 4 0.1132 0.1779 0.1348 1
Br Br4 4 0.2130 0.1797 0.9141 1
Br Br5 4 0.3252 0.5174 0.0838 1
Br Br6 4 0.3386 0.6955 0.3173 1
] | 3.925 | 0.002 | 0.6131 | 0.0042 |
MP | Dy9B5S21 | data_[Dy54B30S126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [16.4098]
_cell_length_b [16.4098]
_cell_length_c [17.8898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Dy9B5S21]
_chemical_formula_sum '[Dy54 B30 S126]'
_cell_volume [4172.0081]
_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
[
Dy Dy0 9 0.0254 0.8335 0.4410 1
Dy Dy1 9 0.0272 0.8192 0.7736 1
Dy Dy2 9 0.0281 0.8199 0.0931 1
Dy Dy3 9 0.1510 0.4601 0.2593 1
Dy Dy4 9 0.1531 0.4585 0.9406 1
Dy Dy5 9 0.1684 0.4737 0.6076 1
B B6 9 0.0002 0.6632 0.9092 1
B B7 9 0.0021 0.3379 0.4092 1
B B8 3 0.0000 0.0000 0.1323 1
B B9 3 0.0000 0.0000 0.3061 1
B B10 3 0.0000 0.0000 0.6319 1
B B11 3 0.0000 0.0000 0.8059 1
S S12 9 0.0025 0.6604 0.0188 1
S S13 9 0.0047 0.3432 0.5188 1
S S14 9 0.0106 0.4469 0.0332 1
S S15 9 0.0139 0.8961 0.6284 1
S S16 9 0.0147 0.8969 0.2974 1
S S17 9 0.0164 0.4541 0.3666 1
S S18 9 0.0185 0.8800 0.9582 1
S S19 9 0.0211 0.4498 0.7020 1
S S20 9 0.1135 0.7690 0.5345 1
S S21 9 0.1178 0.0147 0.7973 1
S S22 9 0.1183 0.0151 0.1286 1
S S23 9 0.1183 0.7627 0.8672 1
S S24 9 0.1192 0.7707 0.2001 1
S S25 9 0.1377 0.0170 0.4579 1
] | 1.464 | 0.034 | 0.3887 | 0.0402 |
MP | K2WO4 | data_[K8W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3551]
_cell_length_b [8.2406]
_cell_length_c [12.1773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2WO4]
_chemical_formula_sum '[K8 W4 O16]'
_cell_volume [573.1533]
_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 0.2161 0.7484 0.9072 1
K K1 4 0.4772 0.0110 0.2289 1
W W2 4 0.1307 0.2331 0.4312 1
O O3 4 0.1899 0.7437 0.1451 1
O O4 4 0.2251 0.1998 0.5941 1
O O5 4 0.2354 0.0718 0.3669 1
O O6 4 0.2547 0.0765 0.9143 1
] | 4.673 | 0.017 | 0.6562 | 0.0232 |
MP | Tl3Bi3(PS4)4 | data_[Tl24Bi24P32S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [21.2183]
_cell_length_b [13.4669]
_cell_length_c [22.6505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl3Bi3(PS4)4]
_chemical_formula_sum '[Tl24 Bi24 P32 S128]'
_cell_volume [5697.5730]
_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
[
Tl Tl0 4 0.0094 0.5386 0.3448 1
Tl Tl1 4 0.1070 0.6775 0.6686 1
Tl Tl2 4 0.1379 0.0133 0.6507 1
Tl Tl3 4 0.3732 0.5417 0.8569 1
Tl Tl4 4 0.4108 0.2393 0.3319 1
Tl Tl5 4 0.4790 0.5417 0.3489 1
Bi Bi6 4 0.1291 0.6043 0.9395 1
Bi Bi7 4 0.1808 0.2367 0.8415 1
Bi Bi8 4 0.1939 0.1105 0.0646 1
Bi Bi9 4 0.2921 0.6525 0.4378 1
Bi Bi10 4 0.3372 0.7389 0.1569 1
Bi Bi11 4 0.3517 0.1518 0.5662 1
P P12 4 0.0151 0.1526 0.7145 1
P P13 4 0.1370 0.1564 0.4893 1
P P14 4 0.1563 0.6520 0.5143 1
P P15 4 0.2219 0.1497 0.2281 1
P P16 4 0.2880 0.6865 0.2840 1
P P17 4 0.3353 0.1115 0.9907 1
P P18 4 0.3450 0.6092 0.0140 1
P P19 4 0.4951 0.1822 0.7277 1
S S20 4 0.0103 0.1651 0.6212 1
S S21 4 0.0365 0.2118 0.2631 1
S S22 4 0.0649 0.0497 0.4818 1
S S23 4 0.0814 0.5958 0.8009 1
S S24 4 0.0852 0.5468 0.5116 1
S S25 4 0.0871 0.2096 0.9544 1
S S26 4 0.0973 0.0606 0.7750 1
S S27 4 0.1284 0.1225 0.1413 1
S S28 4 0.1401 0.6828 0.4182 1
S S29 4 0.1451 0.7180 0.0556 1
S S30 4 0.1889 0.1055 0.4375 1
S S31 4 0.1988 0.6539 0.2929 1
S S32 4 0.2144 0.1795 0.5876 1
S S33 4 0.2173 0.0776 0.3052 1
S S34 4 0.2319 0.0639 0.9334 1
S S35 4 0.2333 0.1999 0.7532 1
S S36 4 0.2582 0.5965 0.5681 1
S S37 4 0.2659 0.6376 0.9176 1
S S38 4 0.2760 0.6785 0.7353 1
S S39 4 0.2989 0.5618 0.0712 1
S S40 4 0.3042 0.1030 0.2122 1
S S41 4 0.3077 0.5822 0.2287 1
S S42 4 0.3485 0.2460 0.9540 1
S S43 4 0.3524 0.1393 0.0874 1
S S44 4 0.3743 0.6957 0.3789 1
S S45 4 0.3957 0.7440 0.0522 1
S S46 4 0.3960 0.1352 0.7104 1
S S47 4 0.4034 0.0058 0.9893 1
S S48 4 0.4147 0.5036 0.0158 1
S S49 4 0.4256 0.5921 0.7055 1
S S50 4 0.4821 0.6760 0.2324 1
S S51 4 0.4951 0.1815 0.6364 1
] | 2.086 | 0.0 | 0.4645 | 0.0 |
MP | Ba7Sn3S13 | data_[Ba28Sn12S52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4705]
_cell_length_b [24.4147]
_cell_length_c [9.0361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba7Sn3S13]
_chemical_formula_sum '[Ba28 Sn12 S52]'
_cell_volume [2751.1455]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0222 0.1581 0.9098 1
Ba Ba1 8 0.1572 0.1550 0.3969 1
Ba Ba2 8 0.1881 0.5329 0.3817 1
Ba Ba3 4 0.1443 0.7500 0.6041 1
Sn Sn4 8 0.0486 0.5517 0.8007 1
Sn Sn5 4 0.2427 0.2500 0.6943 1
S S6 8 0.0776 0.0370 0.6902 1
S S7 8 0.0893 0.6204 0.6169 1
S S8 8 0.1372 0.0716 0.1406 1
S S9 8 0.1631 0.5708 0.0092 1
S S10 8 0.2201 0.6685 0.3268 1
S S11 4 0.0510 0.2500 0.6414 1
S S12 4 0.1057 0.2500 0.1725 1
S S13 4 0.1525 0.7500 0.9692 1
] | 2.082 | 0.004 | 0.4641 | 0.0073 |
MP | Nd2HfS5 | data_[Nd8Hf4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.6933]
_cell_length_b [7.9643]
_cell_length_c [7.3974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd2HfS5]
_chemical_formula_sum '[Nd8 Hf4 S20]'
_cell_volume [688.9176]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1774 0.0018 0.9719 1
Hf Hf1 4 0.0066 0.7500 0.4261 1
S S2 8 0.0875 0.0353 0.3395 1
S S3 4 0.0054 0.7500 0.0597 1
S S4 4 0.1806 0.7500 0.6611 1
S S5 4 0.2042 0.2500 0.6833 1
] | 1.017 | 0.0 | 0.3179 | 0.0 |
MP | MgZrSi2O7 | data_[Mg4Zr4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.5450]
_cell_length_b [6.7492]
_cell_length_c [9.3424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgZrSi2O7]
_chemical_formula_sum '[Mg4 Zr4 Si8 O28]'
_cell_volume [412.6832]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2500 0.2500 0.2500 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
Si Si2 4 0.0000 0.0000 0.5000 1
Si Si3 4 0.2500 0.2500 0.7500 1
O O4 16 0.2037 0.0571 0.6223 1
O O5 4 0.0000 0.2500 0.1269 1
O O6 4 0.0000 0.2500 0.4252 1
O O7 4 0.0000 0.2500 0.8242 1
] | 2.764 | 0.13 | 0.5289 | 0.1133 |
MP | SrGe2 | data_[Sr8Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8106]
_cell_length_b [6.5986]
_cell_length_c [11.2693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrGe2]
_chemical_formula_sum '[Sr8 Ge16]'
_cell_volume [655.1666]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0151 0.2500 0.6932 1
Sr Sr1 4 0.1564 0.7500 0.9062 1
Ge Ge2 8 0.1900 0.0551 0.1507 1
Ge Ge3 4 0.0658 0.7500 0.5921 1
Ge Ge4 4 0.1932 0.2500 0.9526 1
] | 0.336 | 0.015 | 0.1567 | 0.021 |
MP | K4Li5Mn2O8 | data_[K8Li10Mn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5554]
_cell_length_b [8.9226]
_cell_length_c [10.9518]
_cell_angle_alpha [90.9050]
_cell_angle_beta [100.0147]
_cell_angle_gamma [90.0591]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K4Li5Mn2O8]
_chemical_formula_sum '[K8 Li10 Mn4 O16]'
_cell_volume [534.5238]
_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 1 0.0660 0.0363 0.8159 1
K K1 1 0.1657 0.2323 0.3718 1
K K2 1 0.2896 0.4688 0.6480 1
K K3 1 0.3752 0.7597 0.1573 1
K K4 1 0.5968 0.2380 0.8533 1
K K5 1 0.6694 0.4925 0.3701 1
K K6 1 0.8339 0.7615 0.6358 1
K K7 1 0.9252 0.0097 0.1512 1
Li Li8 1 0.0894 0.5181 0.2015 1
Li Li9 1 0.2209 0.0147 0.5648 1
Li Li10 1 0.3139 0.5272 0.9337 1
Li Li11 1 0.4076 0.7623 0.7989 1
Li Li12 1 0.4691 0.9766 0.9944 1
Li Li13 1 0.5893 0.2423 0.1975 1
Li Li14 1 0.6897 0.4860 0.0742 1
Li Li15 1 0.7708 0.9832 0.4232 1
Li Li16 1 0.8997 0.4719 0.8009 1
Li Li17 1 0.9013 0.7465 0.3053 1
Mn Mn18 1 0.1594 0.3005 0.0502 1
Mn Mn19 1 0.3183 0.7727 0.4470 1
Mn Mn20 1 0.7007 0.2194 0.5550 1
Mn Mn21 1 0.8456 0.7124 0.9532 1
O O22 1 0.1026 0.9180 0.3858 1
O O23 1 0.1065 0.6952 0.8594 1
O O24 1 0.1521 0.3308 0.8820 1
O O25 1 0.1804 0.6013 0.3703 1
O O26 1 0.3246 0.8030 0.6123 1
O O27 1 0.3314 0.1055 0.0851 1
O O28 1 0.3665 0.4641 0.1193 1
O O29 1 0.4155 0.1944 0.6066 1
O O30 1 0.6057 0.7830 0.3883 1
O O31 1 0.6452 0.5429 0.8919 1
O O32 1 0.6664 0.1947 0.3819 1
O O33 1 0.6767 0.9030 0.9037 1
O O34 1 0.7833 0.4056 0.6238 1
O O35 1 0.8493 0.6927 0.1288 1
O O36 1 0.8919 0.0597 0.5892 1
O O37 1 0.9033 0.3206 0.1505 1
] | 0.559 | 0.081 | 0.2205 | 0.079 |
MP | Rb2CuH12(SeO7)2 | data_[Rb4Cu2H24Se4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4107]
_cell_length_b [12.7689]
_cell_length_c [9.4894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2156]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2CuH12(SeO7)2]
_chemical_formula_sum '[Rb4 Cu2 H24 Se4 O28]'
_cell_volume [752.9972]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3465 0.6507 0.1239 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0038 0.6882 0.3325 1
H H3 4 0.0736 0.1008 0.2866 1
H H4 4 0.0862 0.6245 0.7273 1
H H5 4 0.3086 0.1351 0.0319 1
H H6 4 0.3101 0.5895 0.6912 1
H H7 4 0.3204 0.0579 0.9010 1
Se Se8 4 0.2700 0.1414 0.6086 1
O O9 4 0.0298 0.1752 0.6372 1
O O10 4 0.0329 0.6154 0.3065 1
O O11 4 0.1577 0.6102 0.6469 1
O O12 4 0.2402 0.0699 0.4577 1
O O13 4 0.2805 0.0611 0.9968 1
O O14 4 0.4096 0.0690 0.7491 1
O O15 4 0.4139 0.2493 0.5966 1
] | 0.561 | 0.0 | 0.221 | 0.0 |
MP | SrLaScO4 | data_[Sr4La4Sc4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.7493]
_cell_length_b [12.4793]
_cell_length_c [5.8905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SrLaScO4]
_chemical_formula_sum '[Sr4 La4 Sc4 O16]'
_cell_volume [422.6313]
_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 0.3950 0.5132 1
La La1 4 0.0000 0.1085 0.4819 1
Sc Sc2 4 0.0000 0.2545 0.9959 1
O O3 8 0.2458 0.2294 0.7434 1
O O4 4 0.0000 0.0705 0.0837 1
O O5 4 0.0000 0.4171 0.9385 1
] | 3.634 | 0.03 | 0.5943 | 0.0364 |
MP | Li2Fe3TeO8 | data_[Li4Fe6Te2O16]
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 [P6_3mc]
_cell_length_a [6.0280]
_cell_length_b [6.0280]
_cell_length_c [9.8886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2Fe3TeO8]
_chemical_formula_sum '[Li4 Fe6 Te2 O16]'
_cell_volume [311.1794]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.4879 1
Li Li1 2 0.3333 0.6667 0.9084 1
Fe Fe2 6 0.1693 0.3385 0.2130 1
Te Te3 2 0.3333 0.6667 0.4848 1
O O4 6 0.0359 0.5179 0.3451 1
O O5 6 0.1640 0.3280 0.5952 1
O O6 2 0.0000 0.0000 0.3034 1
O O7 2 0.3333 0.6667 0.1092 1
] | 0.071 | 0.042 | 0.0495 | 0.0474 |
MP | BaYFeO4 | data_[Ba8Y8Fe8O32]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.3562]
_cell_length_b [5.7594]
_cell_length_c [10.3831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaYFeO4]
_chemical_formula_sum '[Ba8 Y8 Fe8 O32]'
_cell_volume [798.7029]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0842 0.7500 0.8970 1
Ba Ba1 4 0.2125 0.2500 0.6737 1
Y Y2 4 0.0846 0.7500 0.5145 1
Y Y3 4 0.1433 0.2500 0.3096 1
Fe Fe4 4 0.0309 0.7500 0.2168 1
Fe Fe5 4 0.1925 0.2500 0.0231 1
O O6 8 0.0070 0.5097 0.3604 1
O O7 8 0.1111 0.5009 0.1322 1
O O8 8 0.2172 0.5100 0.4420 1
O O9 4 0.0883 0.2500 0.8815 1
O O10 4 0.2096 0.7500 0.6810 1
] | 1.775 | 0.0 | 0.4291 | 0.0 |
MP | LiZr2(AsO4)3 | data_[Li4Zr8As12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3094]
_cell_length_b [9.3400]
_cell_length_c [15.9150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiZr2(AsO4)3]
_chemical_formula_sum '[Li4 Zr8 As12 O48]'
_cell_volume [1131.2585]
_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 0.0254 0.2167 0.3266 1
Zr Zr1 4 0.1427 0.5388 0.3878 1
Zr Zr2 4 0.3701 0.5225 0.1205 1
As As3 4 0.0332 0.1033 0.6445 1
As As4 4 0.2453 0.6225 0.6455 1
As As5 4 0.4597 0.2478 0.9908 1
O O6 4 0.0055 0.7351 0.3195 1
O O7 4 0.0703 0.5237 0.2336 1
O O8 4 0.0780 0.5972 0.6605 1
O O9 4 0.1488 0.5415 0.9668 1
O O10 4 0.1704 0.5802 0.5218 1
O O11 4 0.2111 0.1164 0.6405 1
O O12 4 0.2530 0.1719 0.9190 1
O O13 4 0.2866 0.6983 0.1648 1
O O14 4 0.3836 0.6207 0.4387 1
O O15 4 0.4177 0.5149 0.7265 1
O O16 4 0.4663 0.1384 0.5760 1
O O17 4 0.4928 0.1716 0.4077 1
] | 3.884 | 0.0 | 0.6105 | 0.0 |
MP | LiMn4(BO3)4 | data_[Li1Mn4B4O12]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3298]
_cell_length_b [5.7914]
_cell_length_c [9.1027]
_cell_angle_alpha [105.9159]
_cell_angle_beta [92.9524]
_cell_angle_gamma [112.1959]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn4(BO3)4]
_chemical_formula_sum '[Li1 Mn4 B4 O12]'
_cell_volume [246.3519]
_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 0.7459 0.3283 0.8061 1
Mn Mn1 1 0.2268 0.2477 0.6025 1
Mn Mn2 1 0.2806 0.7557 0.8896 1
Mn Mn3 1 0.7465 0.7376 0.3911 1
Mn Mn4 1 0.7651 0.2723 0.1220 1
B B5 1 0.2246 0.2554 0.9483 1
B B6 1 0.2716 0.7346 0.5357 1
B B7 1 0.7117 0.2545 0.4633 1
B B8 1 0.7911 0.7530 0.0527 1
O O9 1 0.0948 0.8664 0.5575 1
O O10 1 0.1193 0.2830 0.0816 1
O O11 1 0.1311 0.3201 0.8254 1
O O12 1 0.2991 0.6182 0.6466 1
O O13 1 0.3893 0.7203 0.4083 1
O O14 1 0.4449 0.1760 0.9351 1
O O15 1 0.6023 0.2790 0.5955 1
O O16 1 0.6219 0.8928 0.0770 1
O O17 1 0.6781 0.3678 0.3523 1
O O18 1 0.8312 0.6465 0.1686 1
O O19 1 0.8853 0.6997 0.9186 1
O O20 1 0.8872 0.1225 0.4391 1
] | 0.334 | 0.098 | 0.156 | 0.0914 |
MP | Li2CaTa2O7 | data_[Li8Ca4Ta8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [18.4125]
_cell_length_b [5.5689]
_cell_length_c [5.5813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Li2CaTa2O7]
_chemical_formula_sum '[Li8 Ca4 Ta8 O28]'
_cell_volume [572.2840]
_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 0.2389 0.5000 0.0000 1
Ca Ca1 4 0.0000 0.2543 0.7500 1
Ta Ta2 8 0.1117 0.2474 0.2500 1
O O3 8 0.0858 0.0000 0.0000 1
O O4 8 0.1159 0.5000 0.0000 1
O O5 8 0.2139 0.2086 0.2500 1
O O6 4 0.0000 0.3240 0.2500 1
] | 2.485 | 0.005 | 0.5042 | 0.0088 |
MP | Na4Cd7(N5O6)6 | data_[Na12Cd21N90O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [19.8708]
_cell_length_b [19.8708]
_cell_length_c [11.9524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Na4Cd7(N5O6)6]
_chemical_formula_sum '[Na12 Cd21 N90 O108]'
_cell_volume [4087.0971]
_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 9 0.0030 0.5015 0.5031 1
Na Na1 3 0.0000 0.0000 0.5220 1
Cd Cd2 9 0.0721 0.9279 0.8978 1
Cd Cd3 9 0.1590 0.0795 0.0774 1
Cd Cd4 3 0.0000 0.0000 0.2348 1
N N5 18 0.0701 0.4034 0.6683 1
N N6 9 0.0575 0.9425 0.1163 1
N N7 9 0.0878 0.9122 0.1746 1
N N8 9 0.0891 0.9109 0.6446 1
N N9 9 0.1023 0.5512 0.8945 1
N N10 9 0.1241 0.0620 0.8907 1
N N11 9 0.1767 0.0884 0.3544 1
N N12 9 0.1800 0.0900 0.8239 1
N N13 9 0.2182 0.4364 0.4281 1
O O14 18 0.0019 0.3257 0.9983 1
O O15 18 0.0509 0.2522 0.9508 1
O O16 18 0.1278 0.4068 0.7243 1
O O17 9 0.0525 0.9475 0.6478 1
O O18 9 0.1016 0.0508 0.3621 1
O O19 9 0.1074 0.8926 0.7425 1
O O20 9 0.1088 0.8912 0.5591 1
O O21 9 0.2078 0.1039 0.2554 1
O O22 9 0.2176 0.1088 0.4377 1
] | 2.861 | 0.241 | 0.537 | 0.1786 |
MP | CaTiN2 | data_[Ca16Ti16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [4.9969]
_cell_length_b [10.0652]
_cell_length_c [17.1527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CaTiN2]
_chemical_formula_sum '[Ca16 Ti16 N32]'
_cell_volume [862.6990]
_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
[
Ca Ca0 8 0.2408 0.5034 0.5626 1
Ca Ca1 8 0.2483 0.7474 0.6874 1
Ti Ti2 8 0.2014 0.0227 0.3126 1
Ti Ti3 8 0.2107 0.7273 0.9379 1
N N4 8 0.1683 0.2441 0.5481 1
N N5 8 0.1749 0.0011 0.7017 1
N N6 8 0.2334 0.2100 0.3274 1
N N7 8 0.2463 0.0403 0.9231 1
] | 2.243 | 0.0 | 0.4808 | 0.0 |
MP | AgI3O8 | data_[Ag8I24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.2534]
_cell_length_b [8.2534]
_cell_length_c [24.1483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [AgI3O8]
_chemical_formula_sum '[Ag8 I24 O64]'
_cell_volume [1644.9348]
_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
[
Ag Ag0 4 0.0000 0.0000 0.3697 1
Ag Ag1 4 0.0000 0.5000 0.6162 1
I I2 8 0.2202 0.7496 0.7193 1
I I3 8 0.2282 0.7476 0.9713 1
I I4 4 0.0000 0.0000 0.1577 1
I I5 4 0.0000 0.5000 0.0943 1
O O6 8 0.0039 0.7297 0.7074 1
O O7 8 0.0114 0.7628 0.9599 1
O O8 8 0.0478 0.1666 0.2058 1
O O9 8 0.0553 0.3321 0.4526 1
O O10 8 0.0678 0.2332 0.5708 1
O O11 8 0.0744 0.2579 0.3247 1
O O12 8 0.0841 0.2385 0.8380 1
O O13 8 0.0925 0.2667 0.0885 1
] | 2.294 | 0.0 | 0.4859 | 0.0 |
MP | BaY2(MoO4)4 | data_[Ba4Y8Mo16O64]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.3239]
_cell_length_b [12.7710]
_cell_length_c [19.6315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaY2(MoO4)4]
_chemical_formula_sum '[Ba4 Y8 Mo16 O64]'
_cell_volume [1334.3913]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.4687 0.2500 1
Y Y1 8 0.0022 0.3513 0.4679 1
Mo Mo2 8 0.0036 0.2399 0.8521 1
Mo Mo3 8 0.0124 0.0584 0.0901 1
O O4 8 0.1185 0.0822 0.3310 1
O O5 8 0.1269 0.6385 0.3261 1
O O6 8 0.1587 0.1705 0.0439 1
O O7 8 0.1682 0.2592 0.5665 1
O O8 8 0.2077 0.1938 0.7112 1
O O9 8 0.2320 0.0479 0.6019 1
O O10 8 0.2343 0.3507 0.1324 1
O O11 8 0.2421 0.4827 0.5351 1
] | 3.319 | 0.042 | 0.5724 | 0.0474 |
MP | Ag5TePO4 | data_[Ag10Te2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [7.1449]
_cell_length_b [7.1449]
_cell_length_c [7.3997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Ag5TePO4]
_chemical_formula_sum '[Ag10 Te2 P2 O8]'
_cell_volume [377.7483]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.2276 0.7276 0.2003 1
Ag Ag1 2 0.0000 0.5000 0.4618 1
Te Te2 2 0.0000 0.5000 0.0055 1
P P3 2 0.0000 0.0000 0.5000 1
O O4 8 0.0000 0.1804 0.6195 1
] | 0.471 | 0.009 | 0.1971 | 0.014 |
MP | Cs2MgO2 | data_[Cs16Mg8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0691]
_cell_length_b [6.7840]
_cell_length_c [16.7126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2MgO2]
_chemical_formula_sum '[Cs16 Mg8 O16]'
_cell_volume [1018.1177]
_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
[
Cs Cs0 4 0.0751 0.6341 0.3365 1
Cs Cs1 4 0.1479 0.1648 0.4726 1
Cs Cs2 4 0.3206 0.0859 0.7414 1
Cs Cs3 4 0.4280 0.5704 0.8781 1
Mg Mg4 4 0.2464 0.6288 0.6258 1
Mg Mg5 4 0.4133 0.5504 0.5399 1
O O6 4 0.1431 0.6905 0.6939 1
O O7 4 0.2663 0.7329 0.0285 1
O O8 4 0.3753 0.1189 0.9328 1
O O9 4 0.3834 0.0881 0.1396 1
] | 2.034 | 0.064 | 0.4589 | 0.0659 |
MP | Li2HfO3 | data_[Li8Hf4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.4377]
_cell_length_b [9.0211]
_cell_length_c [5.4114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2HfO3]
_chemical_formula_sum '[Li8 Hf4 O12]'
_cell_volume [244.7488]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0758 0.2500 1
Li Li1 4 0.0000 0.2418 0.7500 1
Hf Hf2 4 0.0000 0.4092 0.2500 1
O O3 8 0.2274 0.4245 0.0154 1
O O4 4 0.2500 0.2500 0.5000 1
] | 4.532 | 0.003 | 0.6486 | 0.0058 |
MP | K5YNi2(NO2)12 | data_[K10Y2Ni4N24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pn-3]
_cell_length_a [10.6139]
_cell_length_b [10.6139]
_cell_length_c [10.6139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [201]
_chemical_formula_structural [K5YNi2(NO2)12]
_chemical_formula_sum '[K10 Y2 Ni4 N24 O48]'
_cell_volume [1195.7170]
_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 6 0.0000 0.0000 0.5000 1
K K1 4 0.2500 0.2500 0.7500 1
Y Y2 2 0.0000 0.0000 0.0000 1
Ni Ni3 4 0.2500 0.2500 0.2500 1
N N4 24 0.0552 0.2437 0.2432 1
O O5 24 0.0055 0.1429 0.7818 1
O O6 24 0.0069 0.3435 0.7446 1
] | 1.475 | 0.212 | 0.3902 | 0.1628 |
MP | Li6Ni11(OF12)2 | data_[Li6Ni11O2F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.9650]
_cell_length_b [7.9720]
_cell_length_c [8.6190]
_cell_angle_alpha [73.7413]
_cell_angle_beta [73.4381]
_cell_angle_gamma [86.4858]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Ni11(OF12)2]
_chemical_formula_sum '[Li6 Ni11 O2 F24]'
_cell_volume [503.4950]
_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 0.1116 0.4197 0.7523 1
Li Li1 1 0.2041 0.0601 0.5465 1
Li Li2 1 0.2832 0.6623 0.8911 1
Li Li3 1 0.7128 0.3381 0.1021 1
Li Li4 1 0.8008 0.9573 0.4417 1
Li Li5 1 0.8898 0.5632 0.2636 1
Ni Ni6 1 0.0042 0.0094 0.0018 1
Ni Ni7 1 0.1336 0.2577 0.1458 1
Ni Ni8 1 0.2219 0.8415 0.2525 1
Ni Ni9 1 0.3094 0.4762 0.2956 1
Ni Ni10 1 0.3700 0.0909 0.8814 1
Ni Ni11 1 0.4520 0.7006 0.4705 1
Ni Ni12 1 0.5409 0.2999 0.5231 1
Ni Ni13 1 0.6062 0.8991 0.1271 1
Ni Ni14 1 0.7009 0.5413 0.6913 1
Ni Ni15 1 0.7839 0.1524 0.7549 1
Ni Ni16 1 0.8664 0.7519 0.8411 1
O O17 1 0.1527 0.2174 0.9265 1
O O18 1 0.4366 0.7045 0.2442 1
F F19 1 0.0067 0.9990 0.2460 1
F F20 1 0.0838 0.6194 0.3219 1
F F21 1 0.0848 0.6258 0.8258 1
F F22 1 0.1605 0.2505 0.3748 1
F F23 1 0.2266 0.8597 0.9929 1
F F24 1 0.2397 0.8572 0.4774 1
F F25 1 0.2947 0.4671 0.0687 1
F F26 1 0.3216 0.4546 0.5504 1
F F27 1 0.3812 0.0922 0.6468 1
F F28 1 0.3899 0.0642 0.1188 1
F F29 1 0.4783 0.6718 0.7012 1
F F30 1 0.5230 0.3218 0.2957 1
F F31 1 0.5582 0.2946 0.7679 1
F F32 1 0.6261 0.9062 0.3526 1
F F33 1 0.6349 0.9257 0.8727 1
F F34 1 0.6804 0.5321 0.4586 1
F F35 1 0.7093 0.5406 0.9212 1
F F36 1 0.7541 0.1516 0.5329 1
F F37 1 0.7678 0.1305 0.0080 1
F F38 1 0.8433 0.7632 0.6135 1
F F39 1 0.8488 0.7779 0.0799 1
F F40 1 0.9033 0.3733 0.1768 1
F F41 1 0.9070 0.3799 0.6826 1
F F42 1 0.9948 0.9978 0.7601 1
] | 3.33 | 0.057 | 0.5732 | 0.0602 |
MP | Sb3O2F5 | data_[Sb12O8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6969]
_cell_length_b [18.5239]
_cell_length_c [6.6042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sb3O2F5]
_chemical_formula_sum '[Sb12 O8 F20]'
_cell_volume [696.9291]
_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 8 0.1194 0.1009 0.5384 1
Sb Sb1 4 0.2146 0.7500 0.4530 1
O O2 8 0.0439 0.6740 0.2825 1
F F3 8 0.0886 0.5278 0.3232 1
F F4 8 0.1505 0.6195 0.6516 1
F F5 4 0.0995 0.2500 0.3902 1
] | 3.576 | 0.057 | 0.5904 | 0.0602 |
MP | Nd2Sb3Au | data_[Nd2Sb3Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.8102]
_cell_length_b [9.8102]
_cell_length_c [41.1524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Nd2Sb3Au]
_chemical_formula_sum '[Nd2 Sb3 Au1]'
_cell_volume [3960.4639]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.5000 0.5000 0.2429 1
Sb Sb1 2 0.5000 0.5000 0.3090 1
Sb Sb2 1 0.5000 0.5000 0.0000 1
Au Au3 1 0.5000 0.5000 0.5000 1
] | 0.121 | 3.147 | 0.0744 | 0.8072 |
MP | CsAsO3 | data_[Cs2As2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.0414]
_cell_length_b [5.0414]
_cell_length_c [9.9941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [CsAsO3]
_chemical_formula_sum '[Cs2 As2 O6]'
_cell_volume [219.9798]
_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 0.0000 0.2068 1
As As1 2 0.3333 0.6667 0.5000 1
O O2 6 0.0000 0.3982 0.6082 1
] | 2.192 | 0.101 | 0.4756 | 0.0936 |
MP | Ag4Mo2Se3O16 | data_[Ag16Mo8Se12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.7850]
_cell_length_b [16.1614]
_cell_length_c [16.1078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Ag4Mo2Se3O16]
_chemical_formula_sum '[Ag16 Mo8 Se12 O64]'
_cell_volume [1505.9735]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.1679 0.5027 0.0769 1
Ag Ag1 4 0.1784 0.1603 0.7500 1
Ag Ag2 4 0.3053 0.0007 0.2500 1
Mo Mo3 8 0.3597 0.1727 0.0884 1
Se Se4 8 0.3304 0.6395 0.6011 1
Se Se5 4 0.2453 0.6359 0.2500 1
O O6 8 0.0788 0.6041 0.6380 1
O O7 8 0.1784 0.2169 0.1622 1
O O8 8 0.2009 0.0862 0.0542 1
O O9 8 0.3410 0.6235 0.0028 1
O O10 8 0.3481 0.7419 0.6218 1
O O11 8 0.4394 0.6044 0.1673 1
O O12 8 0.4531 0.0889 0.6494 1
O O13 4 0.0791 0.5517 0.2500 1
O O14 4 0.3105 0.2500 0.0000 1
] | 1.779 | 0.0 | 0.4296 | 0.0 |
MP | Li7Co(O2F)2 | data_[Li14Co2O8F4]
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 [5.3467]
_cell_length_b [5.7168]
_cell_length_c [10.2451]
_cell_angle_alpha [74.5227]
_cell_angle_beta [86.0692]
_cell_angle_gamma [65.2154]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Co(O2F)2]
_chemical_formula_sum '[Li14 Co2 O8 F4]'
_cell_volume [273.6600]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0092 0.3480 0.7457 1
Li Li1 1 0.0170 0.6067 0.8968 1
Li Li2 1 0.0279 0.6880 0.5309 1
Li Li3 1 0.0324 0.2963 0.1219 1
Li Li4 1 0.0514 0.9647 0.6779 1
Li Li5 1 0.4644 0.6684 0.3881 1
Li Li6 1 0.4793 0.0211 0.8279 1
Li Li7 1 0.4833 0.3308 0.9574 1
Li Li8 1 0.5098 0.3521 0.6138 1
Li Li9 1 0.5137 0.7012 0.0629 1
Li Li10 1 0.5138 0.2851 0.2780 1
Li Li11 1 0.5295 0.6255 0.7418 1
Li Li12 1 0.9466 0.7351 0.2317 1
Li Li13 1 0.9572 0.3336 0.4432 1
Co Co14 1 0.4945 0.9960 0.5078 1
Co Co15 1 0.9948 0.0016 0.9484 1
O O16 1 0.1726 0.2268 0.9442 1
O O17 1 0.2256 0.2258 0.6069 1
O O18 1 0.3097 0.7420 0.8819 1
O O19 1 0.3353 0.7504 0.5654 1
O O20 1 0.6545 0.2347 0.4594 1
O O21 1 0.7175 0.2294 0.7952 1
O O22 1 0.7439 0.7777 0.4042 1
O O23 1 0.8358 0.7833 0.0364 1
F F24 1 0.1362 0.3296 0.2787 1
F F25 1 0.3115 0.7287 0.2192 1
F F26 1 0.6793 0.3039 0.1117 1
F F27 1 0.8535 0.7137 0.7228 1
] | 1.228 | 0.089 | 0.3535 | 0.0849 |
MP | BaSbF5 | data_[Ba4Sb4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [4.8027]
_cell_length_b [9.5172]
_cell_length_c [11.4578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [BaSbF5]
_chemical_formula_sum '[Ba4 Sb4 F20]'
_cell_volume [523.7172]
_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 0.0127 0.2500 0.0000 1
Sb Sb1 4 0.3921 0.0559 0.2500 1
F F2 8 0.1135 0.5119 0.6166 1
F F3 8 0.4697 0.6919 0.1148 1
F F4 4 0.1020 0.2081 0.2500 1
] | 4.752 | 0.0 | 0.6604 | 0.0 |
MP | Os4C12SO12 | data_[Os16C48S4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5150]
_cell_length_b [15.2560]
_cell_length_c [16.6696]
_cell_angle_alpha [104.2430]
_cell_angle_beta [90.0385]
_cell_angle_gamma [106.1760]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Os4C12SO12]
_chemical_formula_sum '[Os16 C48 S4 O48]'
_cell_volume [2010.2154]
_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 1 0.0320 0.6850 0.7230 1
Os Os1 1 0.0726 0.2114 0.6547 1
Os Os2 1 0.0744 0.6977 0.8950 1
Os Os3 1 0.1388 0.2125 0.1574 1
Os Os4 1 0.2140 0.8622 0.8374 1
Os Os5 1 0.3455 0.3164 0.7760 1
Os Os6 1 0.3516 0.1384 0.6619 1
Os Os7 1 0.3771 0.3023 0.6038 1
Os Os8 1 0.6224 0.6968 0.3943 1
Os Os9 1 0.6469 0.8613 0.3373 1
Os Os10 1 0.6507 0.6834 0.2229 1
Os Os11 1 0.7858 0.1380 0.1632 1
Os Os12 1 0.8622 0.7877 0.8430 1
Os Os13 1 0.9266 0.7878 0.3427 1
Os Os14 1 0.9270 0.3023 0.1055 1
Os Os15 1 0.9682 0.3157 0.2776 1
C C16 1 0.0317 0.2553 0.5607 1
C C17 1 0.0647 0.5692 0.7336 1
C C18 1 0.0698 0.4194 0.0964 1
C C19 1 0.0733 0.7273 0.2810 1
C C20 1 0.0809 0.9091 0.3850 1
C C21 1 0.0909 0.7479 0.0120 1
C C22 1 0.1551 0.3810 0.3539 1
C C23 1 0.1772 0.0922 0.1154 1
C C24 1 0.1916 0.6924 0.6425 1
C C25 1 0.2205 0.9907 0.8861 1
C C26 1 0.2221 0.3802 0.8529 1
C C27 1 0.2229 0.2575 0.0638 1
C C28 1 0.2276 0.0104 0.6135 1
C C29 1 0.2601 0.6530 0.8997 1
C C30 1 0.3452 0.2728 0.2194 1
C C31 1 0.3467 0.2509 0.4869 1
C C32 1 0.3485 0.4191 0.5954 1
C C33 1 0.3560 0.8645 0.9271 1
C C34 1 0.3928 0.6498 0.3974 1
C C35 1 0.3944 0.8836 0.7694 1
C C36 1 0.4879 0.8835 0.2697 1
C C37 1 0.4918 0.1359 0.5723 1
C C38 1 0.4933 0.4318 0.7648 1
C C39 1 0.4973 0.6891 0.1418 1
C C40 1 0.4981 0.3093 0.8563 1
C C41 1 0.5030 0.5675 0.2326 1
C C42 1 0.5079 0.8652 0.4275 1
C C43 1 0.5085 0.1152 0.7297 1
C C44 1 0.6065 0.1144 0.2316 1
C C45 1 0.6078 0.3467 0.6001 1
C C46 1 0.6445 0.1357 0.0729 1
C C47 1 0.6516 0.5807 0.4028 1
C C48 1 0.6530 0.7473 0.5111 1
C C49 1 0.6557 0.7289 0.7810 1
C C50 1 0.7424 0.3474 0.1002 1
C C51 1 0.7661 0.9902 0.3849 1
C C52 1 0.7730 0.6183 0.1471 1
C C53 1 0.7780 0.7429 0.9364 1
C C54 1 0.7797 0.0095 0.1154 1
C C55 1 0.8111 0.3112 0.3591 1
C C56 1 0.8274 0.9083 0.8866 1
C C57 1 0.8441 0.6212 0.6466 1
C C58 1 0.9073 0.2512 0.9887 1
C C59 1 0.9154 0.0905 0.6140 1
C C60 1 0.9258 0.2701 0.7172 1
C C61 1 0.9293 0.5805 0.9021 1
C C62 1 0.9356 0.4314 0.2670 1
C C63 1 0.9655 0.7448 0.4375 1
S S64 1 0.0051 0.8398 0.7311 1
S S65 1 0.1642 0.1618 0.7681 1
S S66 1 0.8328 0.8377 0.2307 1
S S67 1 0.9961 0.1609 0.2691 1
O O68 1 0.0049 0.7221 0.4945 1
O O69 1 0.0872 0.4970 0.7330 1
O O70 1 0.0971 0.7812 0.0830 1
O O71 1 0.1419 0.4156 0.8986 1
O O72 1 0.1483 0.9335 0.5837 1
O O73 1 0.1575 0.4912 0.0919 1
O O74 1 0.1602 0.6891 0.2427 1
O O75 1 0.1710 0.9846 0.4082 1
O O76 1 0.1988 0.0184 0.0931 1
O O77 1 0.2197 0.0679 0.9161 1
O O78 1 0.2509 0.6210 0.3968 1
O O79 1 0.2701 0.4189 0.4000 1
O O80 1 0.2876 0.2814 0.0080 1
O O81 1 0.2941 0.7002 0.5969 1
O O82 1 0.3243 0.2165 0.4159 1
O O83 1 0.3289 0.4907 0.5924 1
O O84 1 0.3747 0.6257 0.9002 1
O O85 1 0.3905 0.8952 0.2278 1
O O86 1 0.4017 0.6957 0.0960 1
O O87 1 0.4099 0.4947 0.2315 1
O O88 1 0.4231 0.8768 0.4817 1
O O89 1 0.4510 0.8746 0.9816 1
O O90 1 0.4700 0.3100 0.2580 1
O O91 1 0.4975 0.1023 0.2736 1
O O92 1 0.5028 0.8938 0.7271 1
O O93 1 0.5308 0.6930 0.7421 1
O O94 1 0.5498 0.1245 0.0181 1
O O95 1 0.5765 0.1250 0.5179 1
O O96 1 0.5882 0.5037 0.7648 1
O O97 1 0.5924 0.3010 0.9020 1
O O98 1 0.6066 0.1034 0.7713 1
O O99 1 0.6287 0.3754 0.0995 1
O O100 1 0.6691 0.5087 0.4061 1
O O101 1 0.6756 0.7804 0.5822 1
O O102 1 0.7104 0.3057 0.4059 1
O O103 1 0.7136 0.7204 0.9930 1
O O104 1 0.7281 0.5853 0.6010 1
O O105 1 0.7499 0.3734 0.6008 1
O O106 1 0.7795 0.9321 0.0865 1
O O107 1 0.8102 0.9832 0.9098 1
O O108 1 0.8211 0.0163 0.5931 1
O O109 1 0.8378 0.3059 0.7572 1
O O110 1 0.8385 0.5088 0.9049 1
O O111 1 0.8416 0.0681 0.4135 1
O O112 1 0.8508 0.5806 0.1015 1
O O113 1 0.8967 0.2178 0.9177 1
O O114 1 0.9133 0.5037 0.2680 1
O O115 1 0.9896 0.2786 0.5049 1
] | 2.134 | 0.192 | 0.4696 | 0.1514 |
MP | SeCl4 | data_[Se16Cl64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.4633]
_cell_length_b [10.3366]
_cell_length_c [15.9462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0489]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SeCl4]
_chemical_formula_sum '[Se16 Cl64]'
_cell_volume [2563.6226]
_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
[
Se Se0 8 0.0029 0.7384 0.3841 1
Se Se1 8 0.1345 0.0240 0.3142 1
Cl Cl2 8 0.0017 0.0072 0.3659 1
Cl Cl3 8 0.0026 0.4760 0.8719 1
Cl Cl4 8 0.1013 0.2498 0.5736 1
Cl Cl5 8 0.1108 0.2491 0.0275 1
Cl Cl6 8 0.1194 0.2429 0.8081 1
Cl Cl7 8 0.1232 0.2393 0.3056 1
Cl Cl8 8 0.2282 0.0087 0.2566 1
Cl Cl9 8 0.2304 0.0177 0.4651 1
] | 3.066 | 0.0 | 0.5534 | 0.0 |
MP | As2O3 | data_[As32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.6840]
_cell_length_b [11.6840]
_cell_length_c [11.6840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [As2O3]
_chemical_formula_sum '[As32 O48]'
_cell_volume [1595.0660]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 32 0.0989 0.0989 0.4011 1
O O1 48 0.0000 0.0000 0.3305 1
] | 4.023 | 0.003 | 0.6192 | 0.0058 |
MP | Sr2LuRuO6 | data_[Sr4Lu2Ru2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Lu 1.2700 1.7500 1.0010
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7783]
_cell_length_b [5.7917]
_cell_length_c [9.9844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2LuRuO6]
_chemical_formula_sum '[Sr4 Lu2 Ru2 O12]'
_cell_volume [273.3278]
_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 0.2431 0.0273 0.2490 1
Lu Lu1 2 0.5000 0.0000 0.0000 1
Ru Ru2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1709 0.2300 0.9650 1
O O4 4 0.2335 0.7081 0.9655 1
O O5 4 0.3037 0.0131 0.7377 1
] | 0.115 | 0.0 | 0.0716 | 0.0 |
MP | Na4WO5 | data_[Na8W2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7388]
_cell_length_b [5.7716]
_cell_length_c [8.6036]
_cell_angle_alpha [101.5372]
_cell_angle_beta [109.0790]
_cell_angle_gamma [102.2919]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4WO5]
_chemical_formula_sum '[Na8 W2 O10]'
_cell_volume [251.6750]
_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 0.1197 0.5060 0.7061 1
Na Na1 2 0.3025 0.9970 0.6022 1
Na Na2 2 0.3077 0.5127 0.0974 1
Na Na3 1 0.5000 0.0000 0.0000 1
Na Na4 1 0.5000 0.5000 0.5000 1
W W5 2 0.1012 0.0036 0.2051 1
O O6 2 0.0774 0.8090 0.9634 1
O O7 2 0.0914 0.2216 0.3998 1
O O8 2 0.2403 0.2145 0.8441 1
O O9 2 0.2592 0.7913 0.3147 1
O O10 2 0.4362 0.2222 0.2418 1
] | 3.801 | 0.0 | 0.6053 | 0.0 |
MP | Ba3In2O6 | data_[Ba6In4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2577]
_cell_length_b [4.2577]
_cell_length_c [21.9827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba3In2O6]
_chemical_formula_sum '[Ba6 In4 O12]'
_cell_volume [398.4968]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.3170 1
Ba Ba1 2 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.1028 1
O O3 8 0.0000 0.5000 0.0839 1
O O4 4 0.0000 0.0000 0.1986 1
] | 0.598 | 0.0 | 0.2303 | 0.0 |
MP | Mg2AgPd | data_[Mg4Ag2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.2294]
_cell_length_b [11.5220]
_cell_length_c [16.2943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2AgPd]
_chemical_formula_sum '[Mg4 Ag2 Pd2]'
_cell_volume [1920.5038]
_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 4 0.2400 0.0000 0.0000 1
Ag Ag1 2 0.0000 0.5000 0.5000 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
] | 0.035 | 1.587 | 0.0285 | 0.5847 |
MP | Sr20Fe3Co7(MoO6)10 | data_[Sr20Fe3Co7Mo10O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.7837]
_cell_length_b [11.2904]
_cell_length_c [12.7188]
_cell_angle_alpha [102.8291]
_cell_angle_beta [97.7655]
_cell_angle_gamma [106.7637]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr20Fe3Co7(MoO6)10]
_chemical_formula_sum '[Sr20 Fe3 Co7 Mo10 O60]'
_cell_volume [1281.4583]
_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
[
Sr Sr0 1 0.0466 0.7260 0.8508 1
Sr Sr1 1 0.0493 0.2237 0.8503 1
Sr Sr2 1 0.1442 0.1720 0.5462 1
Sr Sr3 1 0.1485 0.6743 0.5478 1
Sr Sr4 1 0.2422 0.1222 0.2492 1
Sr Sr5 1 0.2466 0.6257 0.2514 1
Sr Sr6 1 0.3494 0.0739 0.9497 1
Sr Sr7 1 0.3556 0.5752 0.9501 1
Sr Sr8 1 0.4492 0.0259 0.6493 1
Sr Sr9 1 0.4530 0.5265 0.6528 1
Sr Sr10 1 0.5534 0.4773 0.3505 1
Sr Sr11 1 0.5551 0.9760 0.3500 1
Sr Sr12 1 0.6524 0.4295 0.0510 1
Sr Sr13 1 0.6570 0.9235 0.0526 1
Sr Sr14 1 0.7477 0.3758 0.7499 1
Sr Sr15 1 0.7515 0.8741 0.7511 1
Sr Sr16 1 0.8502 0.3220 0.4484 1
Sr Sr17 1 0.8533 0.8271 0.4478 1
Sr Sr18 1 0.9475 0.7782 0.1504 1
Sr Sr19 1 0.9480 0.2715 0.1512 1
Fe Fe20 1 0.6027 0.2020 0.2008 1
Fe Fe21 1 0.8005 0.5996 0.5997 1
Fe Fe22 1 0.9988 0.4999 0.0006 1
Co Co23 1 0.1997 0.8993 0.3990 1
Co Co24 1 0.2000 0.4008 0.3996 1
Co Co25 1 0.3988 0.7992 0.8002 1
Co Co26 1 0.4012 0.3012 0.8012 1
Co Co27 1 0.6000 0.6991 0.1995 1
Co Co28 1 0.7999 0.1004 0.5994 1
Co Co29 1 0.9998 0.9997 0.0006 1
Mo Mo30 1 0.1005 0.4491 0.6999 1
Mo Mo31 1 0.1021 0.9514 0.7006 1
Mo Mo32 1 0.3000 0.3496 0.1000 1
Mo Mo33 1 0.3011 0.8503 0.1000 1
Mo Mo34 1 0.4974 0.2491 0.5001 1
Mo Mo35 1 0.4997 0.7508 0.5001 1
Mo Mo36 1 0.6984 0.1487 0.8983 1
Mo Mo37 1 0.6994 0.6508 0.8997 1
Mo Mo38 1 0.9005 0.0494 0.3007 1
Mo Mo39 1 0.9011 0.5505 0.3005 1
O O40 1 0.0200 0.4509 0.3395 1
O O41 1 0.0255 0.9490 0.3420 1
O O42 1 0.0506 0.4751 0.8484 1
O O43 1 0.0547 0.9764 0.8460 1
O O44 1 0.0640 0.2115 0.3555 1
O O45 1 0.0734 0.7097 0.3583 1
O O46 1 0.1323 0.6895 0.0429 1
O O47 1 0.1345 0.1925 0.0441 1
O O48 1 0.1476 0.4268 0.5554 1
O O49 1 0.1509 0.9279 0.5567 1
O O50 1 0.1749 0.4486 0.0568 1
O O51 1 0.1800 0.9465 0.0583 1
O O52 1 0.2189 0.3510 0.7408 1
O O53 1 0.2226 0.8517 0.7409 1
O O54 1 0.2509 0.3738 0.2444 1
O O55 1 0.2544 0.8754 0.2445 1
O O56 1 0.2639 0.6067 0.7566 1
O O57 1 0.2684 0.1088 0.7562 1
O O58 1 0.3337 0.0930 0.4442 1
O O59 1 0.3342 0.5913 0.4446 1
O O60 1 0.3464 0.3243 0.9551 1
O O61 1 0.3509 0.8268 0.9550 1
O O62 1 0.3794 0.3488 0.4597 1
O O63 1 0.3800 0.8496 0.4605 1
O O64 1 0.4224 0.7537 0.1410 1
O O65 1 0.4228 0.2495 0.1411 1
O O66 1 0.4500 0.2725 0.6442 1
O O67 1 0.4507 0.7723 0.6452 1
O O68 1 0.4641 0.5064 0.1551 1
O O69 1 0.4694 0.0117 0.1555 1
O O70 1 0.5306 0.4861 0.8429 1
O O71 1 0.5333 0.9938 0.8434 1
O O72 1 0.5463 0.2239 0.3525 1
O O73 1 0.5474 0.7239 0.3550 1
O O74 1 0.5782 0.7487 0.8578 1
O O75 1 0.5794 0.2484 0.8601 1
O O76 1 0.6232 0.1546 0.5419 1
O O77 1 0.6254 0.6510 0.5428 1
O O78 1 0.6489 0.1739 0.0456 1
O O79 1 0.6502 0.6731 0.0487 1
O O80 1 0.6667 0.9051 0.5563 1
O O81 1 0.6680 0.4096 0.5553 1
O O82 1 0.7227 0.3838 0.2410 1
O O83 1 0.7336 0.8915 0.2465 1
O O84 1 0.7485 0.1263 0.7543 1
O O85 1 0.7506 0.6234 0.7470 1
O O86 1 0.7684 0.1509 0.2568 1
O O87 1 0.7750 0.6430 0.2593 1
O O88 1 0.8233 0.0561 0.9406 1
O O89 1 0.8272 0.5503 0.9392 1
O O90 1 0.8496 0.5750 0.4526 1
O O91 1 0.8508 0.0766 0.4508 1
O O92 1 0.8695 0.3109 0.9556 1
O O93 1 0.8708 0.8123 0.9550 1
O O94 1 0.9326 0.7903 0.6446 1
O O95 1 0.9327 0.2957 0.6468 1
O O96 1 0.9509 0.5247 0.1474 1
O O97 1 0.9515 0.0286 0.1516 1
O O98 1 0.9745 0.5493 0.6594 1
O O99 1 0.9765 0.0463 0.6603 1
] | 0.957 | 0.001 | 0.307 | 0.0024 |
MP | LaIO | data_[La2I2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1660]
_cell_length_b [4.1660]
_cell_length_c [9.7488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LaIO]
_chemical_formula_sum '[La2 I2 O2]'
_cell_volume [169.1927]
_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 0.0000 0.5000 0.8780 1
I I1 2 0.0000 0.5000 0.3181 1
O O2 2 0.0000 0.0000 0.0000 1
] | 3.289 | 0.0 | 0.5702 | 0.0 |
MP | CeSe2 | data_[Ce8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [12.4171]
_cell_length_b [12.4171]
_cell_length_c [5.7077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce8 Se16]'
_cell_volume [880.0416]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 8 0.0133 0.3081 0.0000 1
Se Se1 8 0.0068 0.3514 0.5000 1
Se Se2 8 0.1542 0.8311 0.0000 1
] | 0.486 | 0.212 | 0.2012 | 0.1628 |
MP | Sr2LaMn2O7 | data_[Sr8La4Mn8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.5604]
_cell_length_b [20.0996]
_cell_length_c [5.5610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sr2LaMn2O7]
_chemical_formula_sum '[Sr8 La4 Mn8 O28]'
_cell_volume [621.4962]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.1830 0.0000 1
La La1 4 0.0000 0.0000 0.0000 1
Mn Mn2 8 0.0000 0.0976 0.5000 1
O O3 16 0.2455 0.0918 0.2545 1
O O4 8 0.0000 0.1932 0.5000 1
O O5 4 0.0000 0.0000 0.5000 1
] | 0.507 | 0.079 | 0.2069 | 0.0775 |
MP | Ba3AlSb3 | data_[Ba24Al8Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [21.3995]
_cell_length_b [7.2806]
_cell_length_c [14.2714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba3AlSb3]
_chemical_formula_sum '[Ba24 Al8 Sb24]'
_cell_volume [2223.5001]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1745 0.1954 0.6289 1
Ba Ba1 8 0.0000 0.1856 0.3528 1
Al Al2 8 0.0852 0.0000 0.0000 1
Sb Sb3 16 0.1590 0.2003 0.8801 1
Sb Sb4 8 0.0000 0.2036 0.1017 1
] | 0.555 | 0.0 | 0.2195 | 0.0 |
MP | Li5V2Co3O10 | data_[Li5V2Co3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0511]
_cell_length_b [5.1827]
_cell_length_c [7.9087]
_cell_angle_alpha [108.9614]
_cell_angle_beta [101.0232]
_cell_angle_gamma [101.1174]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5V2Co3O10]
_chemical_formula_sum '[Li5 V2 Co3 O10]'
_cell_volume [184.7994]
_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 0.2091 0.9076 0.4028 1
Li Li1 2 0.4042 0.3056 0.7938 1
Li Li2 1 0.5000 0.5000 0.5000 1
V V3 2 0.1095 0.7009 0.6903 1
Co Co4 2 0.2847 0.0943 0.0932 1
Co Co5 1 0.0000 0.5000 0.0000 1
O O6 2 0.0459 0.0849 0.8451 1
O O7 2 0.1340 0.3223 0.5431 1
O O8 2 0.2162 0.4731 0.2416 1
O O9 2 0.3452 0.7071 0.9381 1
O O10 2 0.4306 0.8953 0.6614 1
] | 0.045 | 0.123 | 0.0347 | 0.1087 |
MP | WOF4 | data_[W16O16F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.6892]
_cell_length_b [5.7962]
_cell_length_c [15.2458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [WOF4]
_chemical_formula_sum '[W16 O16 F64]'
_cell_volume [1595.4156]
_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
[
W W0 8 0.1107 0.4100 0.1817 1
W W1 8 0.1335 0.0952 0.8877 1
O O2 8 0.1303 0.3791 0.6171 1
O O3 8 0.1732 0.1053 0.4756 1
F F4 8 0.0078 0.3691 0.1139 1
F F5 8 0.0387 0.1363 0.8882 1
F F6 8 0.0832 0.3874 0.7671 1
F F7 8 0.0850 0.1203 0.2797 1
F F8 8 0.1281 0.8551 0.6230 1
F F9 8 0.1679 0.3663 0.9596 1
F F10 8 0.2025 0.3741 0.2867 1
F F11 8 0.2055 0.8731 0.3356 1
] | 5.037 | 0.047 | 0.675 | 0.0518 |
MP | SnBr2 | data_[Sn6Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [12.6268]
_cell_length_b [12.6268]
_cell_length_c [4.3837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [SnBr2]
_chemical_formula_sum '[Sn6 Br12]'
_cell_volume [605.2796]
_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
[
Sn Sn0 6 0.1086 0.4154 0.7500 1
Br Br1 6 0.0103 0.2457 0.2500 1
Br Br2 6 0.1322 0.6149 0.2500 1
] | 2.418 | 0.002 | 0.4979 | 0.0042 |
MP | SmPaO4 | data_[Sm1Pa1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Pa 1.5000 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8409]
_cell_length_b [3.8409]
_cell_length_c [5.5014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SmPaO4]
_chemical_formula_sum '[Sm1 Pa1 O4]'
_cell_volume [81.1581]
_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
[
Sm Sm0 1 0.0000 0.0000 0.0000 1
Pa Pa1 1 0.5000 0.5000 0.5000 1
O O2 4 0.0000 0.5000 0.2654 1
] | 2.296 | 0.004 | 0.4861 | 0.0073 |
MP | Dy5Bi11O24 | data_[Dy10Bi22O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.5555]
_cell_length_b [9.5572]
_cell_length_c [15.6348]
_cell_angle_alpha [90.0221]
_cell_angle_beta [90.0126]
_cell_angle_gamma [109.4822]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Dy5Bi11O24]
_chemical_formula_sum '[Dy10 Bi22 O48]'
_cell_volume [1346.0776]
_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
[
Dy Dy0 1 0.2486 0.2502 0.7516 1
Dy Dy1 1 0.2510 0.2508 0.2501 1
Dy Dy2 1 0.5017 0.0014 0.4998 1
Dy Dy3 1 0.5034 0.0013 0.9988 1
Dy Dy4 1 0.6584 0.4066 0.8749 1
Dy Dy5 1 0.7484 0.7502 0.2492 1
Dy Dy6 1 0.7511 0.7513 0.7525 1
Dy Dy7 1 0.8562 0.1440 0.8924 1
Dy Dy8 1 0.9975 0.4992 0.9977 1
Dy Dy9 1 0.9996 0.4981 0.5005 1
Bi Bi10 1 0.0149 0.4847 0.2648 1
Bi Bi11 1 0.1102 0.8895 0.6409 1
Bi Bi12 1 0.1403 0.8587 0.1088 1
Bi Bi13 1 0.1560 0.9058 0.3749 1
Bi Bi14 1 0.1573 0.9089 0.8744 1
Bi Bi15 1 0.2330 0.2642 0.9814 1
Bi Bi16 1 0.2655 0.2341 0.5168 1
Bi Bi17 1 0.3423 0.5915 0.1240 1
Bi Bi18 1 0.3435 0.5952 0.6256 1
Bi Bi19 1 0.3592 0.6414 0.3910 1
Bi Bi20 1 0.3922 0.6070 0.8592 1
Bi Bi21 1 0.4849 0.0152 0.2331 1
Bi Bi22 1 0.5203 0.9873 0.7681 1
Bi Bi23 1 0.6089 0.3907 0.1392 1
Bi Bi24 1 0.6399 0.3599 0.6109 1
Bi Bi25 1 0.6569 0.4072 0.3749 1
Bi Bi26 1 0.7353 0.7654 0.4849 1
Bi Bi27 1 0.7656 0.7328 0.0137 1
Bi Bi28 1 0.8427 0.0922 0.6269 1
Bi Bi29 1 0.8452 0.0938 0.1227 1
Bi Bi30 1 0.8914 0.1093 0.3588 1
Bi Bi31 1 0.9806 0.5132 0.7362 1
O O32 1 0.0091 0.2415 0.2256 1
O O33 1 0.0097 0.7420 0.9755 1
O O34 1 0.0818 0.5960 0.1307 1
O O35 1 0.0885 0.1329 0.8607 1
O O36 1 0.0989 0.1466 0.6346 1
O O37 1 0.1020 0.6494 0.3852 1
O O38 1 0.1210 0.6546 0.6097 1
O O39 1 0.1514 0.1650 0.3833 1
O O40 1 0.2102 0.4769 0.7585 1
O O41 1 0.2181 0.0012 0.2327 1
O O42 1 0.2258 0.4590 0.4953 1
O O43 1 0.2452 0.5279 0.9800 1
O O44 1 0.2527 0.9690 0.5174 1
O O45 1 0.2772 0.0414 0.0056 1
O O46 1 0.2809 0.5011 0.2665 1
O O47 1 0.2888 0.0255 0.7447 1
O O48 1 0.3484 0.3353 0.1175 1
O O49 1 0.3797 0.8449 0.8900 1
O O50 1 0.3985 0.8493 0.1150 1
O O51 1 0.4045 0.3727 0.6417 1
O O52 1 0.4065 0.3522 0.8653 1
O O53 1 0.4153 0.9016 0.3666 1
O O54 1 0.4905 0.7588 0.5237 1
O O55 1 0.4941 0.2630 0.2726 1
O O56 1 0.5101 0.7429 0.7276 1
O O57 1 0.5126 0.2438 0.4771 1
O O58 1 0.5853 0.0991 0.6326 1
O O59 1 0.5937 0.6291 0.3602 1
O O60 1 0.5976 0.6452 0.1339 1
O O61 1 0.6147 0.1571 0.8870 1
O O62 1 0.6247 0.1557 0.1090 1
O O63 1 0.6541 0.6534 0.8830 1
O O64 1 0.7083 0.9752 0.2550 1
O O65 1 0.7194 0.4974 0.7390 1
O O66 1 0.7326 0.9668 0.9894 1
O O67 1 0.7469 0.4712 0.0109 1
O O68 1 0.7527 0.0321 0.4842 1
O O69 1 0.7760 0.5411 0.5075 1
O O70 1 0.7791 0.9997 0.7739 1
O O71 1 0.7896 0.5255 0.2427 1
O O72 1 0.8475 0.8340 0.6196 1
O O73 1 0.8781 0.3433 0.3900 1
O O74 1 0.8947 0.3482 0.6159 1
O O75 1 0.8995 0.8523 0.3649 1
O O76 1 0.8999 0.3931 0.8668 1
O O77 1 0.9062 0.8705 0.1405 1
O O78 1 0.9826 0.2551 0.0173 1
O O79 1 0.9934 0.7591 0.7745 1
] | 2.664 | 0.038 | 0.5203 | 0.0438 |
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