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 | BaTiO3 | data_[Ba1Ti1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0356]
_cell_length_b [4.0356]
_cell_length_c [4.0356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaTiO3]
_chemical_formula_sum '[Ba1 Ti1 O3]'
_cell_volume [65.7232]
_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
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Ti Ti1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 1.666 | 0.015 | 0.4156 | 0.021 |
MP | Li2Mn5(CuO6)2 | data_[Li4Mn10Cu4O24]
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
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3732]
_cell_length_b [8.7654]
_cell_length_c [9.7304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2Mn5(CuO6)2]
_chemical_formula_sum '[Li4 Mn10 Cu4 O24]'
_cell_volume [453.7028]
_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 0.2529 0.4209 0.4925 1
Li Li1 2 0.4707 0.5945 0.7343 1
Mn Mn2 2 0.0028 0.2566 0.2557 1
Mn Mn3 2 0.2444 0.0857 0.4998 1
Mn Mn4 2 0.2462 0.5755 0.0018 1
Mn Mn5 2 0.2576 0.9130 0.0002 1
Mn Mn6 2 0.4919 0.2465 0.7432 1
Cu Cu7 2 0.2416 0.2467 0.9910 1
Cu Cu8 2 0.2476 0.7604 0.4932 1
O O9 2 0.0852 0.4012 0.1015 1
O O10 2 0.0998 0.0856 0.0990 1
O O11 2 0.1104 0.6109 0.6026 1
O O12 2 0.1217 0.9121 0.5991 1
O O13 2 0.1785 0.2382 0.6281 1
O O14 2 0.1884 0.7492 0.1263 1
O O15 2 0.3203 0.7422 0.8663 1
O O16 2 0.3233 0.2331 0.3653 1
O O17 2 0.3754 0.9177 0.3909 1
O O18 2 0.4045 0.4093 0.8875 1
O O19 2 0.4089 0.6054 0.4007 1
O O20 2 0.4094 0.0805 0.9005 1
] | 0.066 | 0.085 | 0.0468 | 0.082 |
MP | Li2U5MoO19 | data_[Li8U20Mo4O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
U 1.3800 1.7500 0.9913
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0084]
_cell_length_b [20.2593]
_cell_length_c [10.2218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2U5MoO19]
_chemical_formula_sum '[Li8 U20 Mo4 O76]'
_cell_volume [1657.9330]
_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 0.2562 0.1184 0.1680 1
Li Li1 4 0.2935 0.6068 0.3383 1
U U2 4 0.0269 0.6402 0.8150 1
U U3 4 0.2291 0.2358 0.4394 1
U U4 4 0.2791 0.7466 0.5926 1
U U5 4 0.4819 0.1360 0.6810 1
U U6 2 0.0000 0.0000 0.0000 1
U U7 2 0.5000 0.0000 0.0000 1
Mo Mo8 4 0.2062 0.5121 0.0321 1
O O9 4 0.0096 0.2181 0.8288 1
O O10 4 0.0155 0.0773 0.8207 1
O O11 4 0.0276 0.0551 0.5405 1
O O12 4 0.0613 0.6996 0.9673 1
O O13 4 0.0680 0.0643 0.1180 1
O O14 4 0.2191 0.5506 0.1826 1
O O15 4 0.2273 0.1631 0.6328 1
O O16 4 0.2290 0.1626 0.3354 1
O O17 4 0.2340 0.1951 0.0531 1
O O18 4 0.2525 0.5308 0.4757 1
O O19 4 0.2723 0.6792 0.4751 1
O O20 4 0.2746 0.6697 0.7511 1
O O21 4 0.2818 0.5706 0.9059 1
O O22 4 0.2863 0.6844 0.2063 1
O O23 4 0.3679 0.0495 0.5428 1
O O24 4 0.4457 0.2151 0.8300 1
O O25 4 0.4537 0.0686 0.1189 1
O O26 4 0.4570 0.0737 0.8182 1
O O27 4 0.4911 0.6972 0.9691 1
] | 1.57 | 0.032 | 0.4031 | 0.0383 |
MP | Y2Co3(SiO4)3 | data_[Y16Co24Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.2718]
_cell_length_b [12.2718]
_cell_length_c [12.2718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Y2Co3(SiO4)3]
_chemical_formula_sum '[Y16 Co24 Si24 O96]'
_cell_volume [1848.0936]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 16 0.0000 0.0000 0.0000 1
Co Co1 24 0.0000 0.2500 0.1250 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0373 0.9396 0.8331 1
] | 2.719 | 0.187 | 0.5251 | 0.1485 |
MP | Al2Se3 | data_[Al32Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.5233]
_cell_length_b [7.5233]
_cell_length_c [31.8921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Al2Se3]
_chemical_formula_sum '[Al32 Se48]'
_cell_volume [1805.0878]
_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
[
Al Al0 16 0.0000 0.2272 0.7937 1
Al Al1 8 0.0000 0.0000 0.3288 1
Al Al2 8 0.0000 0.2500 0.1250 1
Se Se3 16 0.0000 0.2308 0.5371 1
Se Se4 16 0.0000 0.2407 0.8751 1
Se Se5 16 0.0000 0.2437 0.2044 1
] | 1.125 | 0.028 | 0.3367 | 0.0345 |
MP | LaH6Au3C6(N2O)3 | data_[La2H12Au6C12N12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
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 [P6_3/mcm]
_cell_length_a [6.8045]
_cell_length_b [6.8045]
_cell_length_c [18.7972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [LaH6Au3C6(N2O)3]
_chemical_formula_sum '[La2 H12 Au6 C12 N12 O6]'
_cell_volume [753.7347]
_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 0.0000 0.2500 1
H H1 12 0.0000 0.4602 0.2084 1
Au Au2 6 0.0000 0.5000 0.0000 1
C C3 12 0.0000 0.3595 0.5931 1
N N4 12 0.0000 0.2755 0.6477 1
O O5 6 0.0000 0.3735 0.2500 1
] | 2.154 | 0.24 | 0.4717 | 0.1781 |
MP | Os2C3 | data_[Os8C12]
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
]
_symmetry_space_group_name_H-M [P-4c2]
_cell_length_a [5.0176]
_cell_length_b [5.0176]
_cell_length_c [7.9116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [116]
_chemical_formula_structural [Os2C3]
_chemical_formula_sum '[Os8 C12]'
_cell_volume [199.1803]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Os Os0 4 0.0000 0.5000 0.1051 1
Os Os1 2 0.0000 0.0000 0.0000 1
Os Os2 2 0.5000 0.5000 0.2500 1
C C3 8 0.2300 0.3399 0.9193 1
C C4 4 0.1678 0.1678 0.2500 1
] | 0.237 | 1.224 | 0.1224 | 0.509 |
MP | Er(PO5)2 | data_[Er4P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [10.3585]
_cell_length_b [12.6391]
_cell_length_c [6.7371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Er(PO5)2]
_chemical_formula_sum '[Er4 P8 O40]'
_cell_volume [882.0410]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.2388 0.2500 0.2500 1
P P1 8 0.0018 0.5928 0.4716 1
O O2 8 0.0646 0.5106 0.6359 1
O O3 8 0.0958 0.1652 0.0626 1
O O4 8 0.1032 0.6424 0.3440 1
O O5 8 0.2044 0.0977 0.4610 1
O O6 8 0.2315 0.6645 0.9322 1
] | 0.003 | 0.416 | 0.004 | 0.2616 |
MP | Rb4Au6S5 | data_[Rb8Au12S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [10.1970]
_cell_length_b [10.1970]
_cell_length_c [10.2783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [Rb4Au6S5]
_chemical_formula_sum '[Rb8 Au12 S10]'
_cell_volume [925.5403]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 6 0.0760 0.4204 0.7500 1
Rb Rb1 2 0.0000 0.0000 0.0000 1
Au Au2 12 0.1726 0.7172 0.0937 1
S S3 6 0.0405 0.7717 0.2500 1
S S4 4 0.3333 0.6667 0.5355 1
] | 1.688 | 0.0 | 0.4184 | 0.0 |
MP | Li6Ca3MnC6(O9F)2 | data_[Li6Ca3Mn1C6O18F2]
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
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7185]
_cell_length_b [7.7328]
_cell_length_c [8.6608]
_cell_angle_alpha [64.1360]
_cell_angle_beta [84.7012]
_cell_angle_gamma [78.1163]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Ca3MnC6(O9F)2]
_chemical_formula_sum '[Li6 Ca3 Mn1 C6 O18 F2]'
_cell_volume [396.2011]
_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 0.0236 0.7700 0.6627 1
Li Li1 1 0.1811 0.0489 0.7856 1
Li Li2 1 0.1828 0.8209 0.2285 1
Li Li3 1 0.5172 0.4378 0.3218 1
Li Li4 1 0.6776 0.8400 0.2160 1
Li Li5 1 0.6888 0.0494 0.7681 1
Ca Ca6 1 0.0224 0.3826 0.3682 1
Ca Ca7 1 0.3470 0.3095 0.9682 1
Ca Ca8 1 0.8465 0.2765 0.0240 1
Mn Mn9 1 0.5260 0.7556 0.6319 1
C C10 1 0.3091 0.4558 0.6043 1
C C11 1 0.3137 0.0584 0.3842 1
C C12 1 0.4933 0.6866 0.9956 1
C C13 1 0.8001 0.0509 0.3951 1
C C14 1 0.8027 0.4408 0.6209 1
C C15 1 0.9932 0.6854 0.0034 1
O O16 1 0.0339 0.5077 0.0118 1
O O17 1 0.2066 0.0306 0.5237 1
O O18 1 0.2531 0.5240 0.4468 1
O O19 1 0.2897 0.5746 0.6805 1
O O20 1 0.3121 0.2354 0.2672 1
O O21 1 0.3811 0.2732 0.6938 1
O O22 1 0.4217 0.9106 0.3630 1
O O23 1 0.4661 0.8374 0.8458 1
O O24 1 0.4766 0.7077 0.1358 1
O O25 1 0.5376 0.5114 0.0017 1
O O26 1 0.7177 0.5386 0.4713 1
O O27 1 0.7390 0.9664 0.5530 1
O O28 1 0.7742 0.2429 0.3169 1
O O29 1 0.7878 0.5222 0.7269 1
O O30 1 0.8860 0.9532 0.3114 1
O O31 1 0.9048 0.2646 0.6657 1
O O32 1 0.9663 0.7038 0.1461 1
O O33 1 0.9815 0.8356 0.8571 1
F F34 1 0.1480 0.0928 0.0080 1
F F35 1 0.6424 0.0979 0.9951 1
] | 4.701 | 0.048 | 0.6577 | 0.0526 |
MP | K3SnSe3 | data_[K12Sn4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2291]
_cell_length_b [13.0261]
_cell_length_c [9.0519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3SnSe3]
_chemical_formula_sum '[K12 Sn4 Se12]'
_cell_volume [979.3620]
_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 0.0012 0.6645 0.5136 1
K K1 4 0.2243 0.0687 0.7121 1
K K2 4 0.4411 0.7122 0.3115 1
Sn Sn3 4 0.3401 0.0080 0.3712 1
Se Se4 4 0.1719 0.6288 0.9303 1
Se Se5 4 0.2419 0.1909 0.3797 1
Se Se6 4 0.3459 0.5289 0.5960 1
] | 1.628 | 0.0 | 0.4107 | 0.0 |
MP | ZnBi2B2O7 | data_[Zn4Bi8B8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [10.9579]
_cell_length_b [11.1270]
_cell_length_c [4.9529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [ZnBi2B2O7]
_chemical_formula_sum '[Zn4 Bi8 B8 O28]'
_cell_volume [603.9012]
_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 0.2415 0.2598 0.0700 1
Bi Bi1 4 0.0150 0.1872 0.5780 1
Bi Bi2 4 0.1798 0.5327 0.5817 1
B B3 4 0.0143 0.6268 0.1247 1
B B4 4 0.1155 0.9799 0.0808 1
O O5 4 0.0211 0.6402 0.8294 1
O O6 4 0.0870 0.3000 0.2484 1
O O7 4 0.1287 0.6733 0.2672 1
O O8 4 0.1346 0.0220 0.3359 1
O O9 4 0.1965 0.9154 0.9304 1
O O10 4 0.1996 0.1745 0.7378 1
O O11 2 0.0000 0.0000 0.9570 1
O O12 2 0.0000 0.5000 0.2164 1
] | 2.685 | 0.0 | 0.5221 | 0.0 |
MP | Li3NbO4 | data_[Li24Nb8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.5291]
_cell_length_b [8.5291]
_cell_length_c [8.5291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Li3NbO4]
_chemical_formula_sum '[Li24 Nb8 O32]'
_cell_volume [620.4575]
_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 24 0.1079 0.3784 0.3784 1
Nb Nb1 8 0.1404 0.1404 0.1404 1
O O2 24 0.1231 0.1231 0.3627 1
O O3 8 0.1136 0.1136 0.8864 1
] | 3.838 | 0.0 | 0.6076 | 0.0 |
MP | Sm2MnRhO6 | data_[Sm4Mn2Rh2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mn 1.5500 1.4000 0.6483
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4820]
_cell_length_b [5.8610]
_cell_length_c [9.2353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm2MnRhO6]
_chemical_formula_sum '[Sm4 Mn2 Rh2 O12]'
_cell_volume [243.8819]
_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 4 0.2733 0.0742 0.2510 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Rh Rh2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1319 0.0381 0.7441 1
O O4 4 0.2442 0.6960 0.5554 1
O O5 4 0.3652 0.1950 0.5526 1
] | 1.037 | 0.018 | 0.3215 | 0.0243 |
MP | LiLa4CuO8 | data_[Li2La8Cu2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.3123]
_cell_length_b [13.1957]
_cell_length_c [5.3050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [LiLa4CuO8]
_chemical_formula_sum '[Li2 La8 Cu2 O16]'
_cell_volume [371.8799]
_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 0.5000 0.5000 1
La La1 4 0.0000 0.1394 0.5000 1
La La2 4 0.0000 0.3621 0.0000 1
Cu Cu3 2 0.0000 0.0000 0.0000 1
O O4 8 0.2430 0.0000 0.2449 1
O O5 4 0.0000 0.1862 0.0000 1
O O6 4 0.0000 0.3206 0.5000 1
] | 0.77 | 0.016 | 0.2696 | 0.0221 |
MP | TiZn2O4 | data_[Ti4Zn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.9719]
_cell_length_b [6.0238]
_cell_length_c [8.7409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [TiZn2O4]
_chemical_formula_sum '[Ti4 Zn8 O16]'
_cell_volume [314.4383]
_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
[
Ti Ti0 4 0.0000 0.0000 0.5000 1
Zn Zn1 4 0.0000 0.2500 0.1390 1
Zn Zn2 4 0.2500 0.2500 0.7500 1
O O3 8 0.0000 0.0137 0.7247 1
O O4 8 0.2230 0.2500 0.4959 1
] | 1.434 | 0.047 | 0.3844 | 0.0518 |
MP | Ta2O5 | data_[Ta8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9502]
_cell_length_b [4.9300]
_cell_length_c [5.5986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ta2O5]
_chemical_formula_sum '[Ta8 O20]'
_cell_volume [348.0416]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1410 0.2463 0.2692 1
O O1 8 0.1118 0.4497 0.9833 1
O O2 8 0.2047 0.0685 0.6276 1
O O3 4 0.0000 0.1088 0.2500 1
] | 1.227 | 0.0 | 0.3534 | 0.0 |
MP | Na2W4O13 | data_[Na4W8O26]
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 [C2/m]
_cell_length_a [16.9676]
_cell_length_b [3.8519]
_cell_length_c [8.5347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2W4O13]
_chemical_formula_sum '[Na4 W8 O26]'
_cell_volume [554.2570]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2128 0.5000 0.6943 1
W W1 4 0.0846 0.0000 0.3684 1
W W2 4 0.0956 0.0000 0.9799 1
O O3 4 0.0017 0.0000 0.1540 1
O O4 4 0.0758 0.5000 0.3563 1
O O5 4 0.0934 0.5000 0.9924 1
O O6 4 0.1551 0.0000 0.1933 1
O O7 4 0.1691 0.0000 0.5135 1
O O8 4 0.1707 0.0000 0.8507 1
O O9 2 0.0000 0.0000 0.5000 1
] | 1.808 | 0.0 | 0.4331 | 0.0 |
MP | LiBH2C4O9 | data_[Li8B8H16C32O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.6560]
_cell_length_b [16.2674]
_cell_length_c [16.0775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [LiBH2C4O9]
_chemical_formula_sum '[Li8 B8 H16 C32 O72]'
_cell_volume [1479.2595]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1232 0.1544 0.2518 1
B B1 8 0.2192 0.5898 0.5575 1
H H2 8 0.1329 0.7092 0.7284 1
H H3 8 0.1635 0.7381 0.1458 1
C C4 8 0.0196 0.0792 0.6672 1
C C5 8 0.0687 0.1619 0.0131 1
C C6 8 0.1246 0.6331 0.4259 1
C C7 8 0.1469 0.5039 0.1543 1
O O8 8 0.0111 0.1332 0.9380 1
O O9 8 0.0995 0.1307 0.6096 1
O O10 8 0.1206 0.5961 0.7778 1
O O11 8 0.1221 0.5660 0.1960 1
O O12 8 0.1273 0.7347 0.2055 1
O O13 8 0.1298 0.6476 0.3513 1
O O14 8 0.2049 0.5043 0.5907 1
O O15 8 0.2151 0.0905 0.4678 1
O O16 8 0.2412 0.2032 0.0305 1
] | 3.373 | 0.075 | 0.5763 | 0.0745 |
MP | Li4Fe3(NiO5)2 | data_[Li4Fe3Ni2O10]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0986]
_cell_length_b [5.1003]
_cell_length_c [7.7481]
_cell_angle_alpha [71.2548]
_cell_angle_beta [71.2459]
_cell_angle_gamma [79.8244]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Fe3(NiO5)2]
_chemical_formula_sum '[Li4 Fe3 Ni2 O10]'
_cell_volume [180.0613]
_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 0.4867 0.3817 0.2255 1
Li Li1 1 0.4872 0.7750 0.4287 1
Li Li2 1 0.5107 0.2032 0.5892 1
Li Li3 1 0.9803 0.4964 0.5087 1
Fe Fe4 1 0.5001 0.0001 0.9935 1
Fe Fe5 1 0.9976 0.6933 0.1140 1
Fe Fe6 1 0.9978 0.3195 0.8855 1
Ni Ni7 1 0.0005 0.1019 0.3058 1
Ni Ni8 1 0.0077 0.9001 0.6924 1
O O9 1 0.2114 0.5681 0.6583 1
O O10 1 0.2231 0.3233 0.0709 1
O O11 1 0.2281 0.1209 0.4663 1
O O12 1 0.2364 0.9678 0.8543 1
O O13 1 0.2581 0.7650 0.2289 1
O O14 1 0.7549 0.0538 0.1374 1
O O15 1 0.7628 0.4520 0.3385 1
O O16 1 0.7685 0.2105 0.7551 1
O O17 1 0.7866 0.6751 0.9357 1
O O18 1 0.7948 0.8833 0.5321 1
] | 0.24 | 0.068 | 0.1235 | 0.069 |
MP | LiCoPO4 | data_[Li6Co6P6O24]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [7.4681]
_cell_length_b [7.4681]
_cell_length_c [9.5101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li6 Co6 P6 O24]'
_cell_volume [459.3470]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0477 0.2567 0.2522 1
Co Co1 6 0.0500 0.5917 0.4786 1
P P2 2 0.0000 0.0000 0.5000 1
P P3 2 0.3333 0.6667 0.1764 1
P P4 2 0.3333 0.6667 0.7725 1
O O5 6 0.1016 0.8768 0.4414 1
O O6 6 0.1142 0.5036 0.8214 1
O O7 6 0.1681 0.7184 0.1240 1
O O8 2 0.0000 0.0000 0.1621 1
O O9 2 0.3333 0.6667 0.3424 1
O O10 2 0.3333 0.6667 0.6038 1
] | 2.946 | 0.056 | 0.5439 | 0.0594 |
MP | BaCaTl2 | data_[Ba2Ca2Tl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.2041]
_cell_length_b [14.4052]
_cell_length_c [20.3576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaCaTl2]
_chemical_formula_sum '[Ba2 Ca2 Tl4]'
_cell_volume [3578.9145]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.5000 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
Tl Tl2 4 0.2436 0.0000 0.0000 1
] | 0.054 | 1.609 | 0.04 | 0.5888 |
MP | BaVZnP2O9 | data_[Ba8V8Zn8P16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.0073]
_cell_length_b [9.1904]
_cell_length_c [18.7357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BaVZnP2O9]
_chemical_formula_sum '[Ba8 V8 Zn8 P16 O72]'
_cell_volume [1550.9424]
_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 8 0.1548 0.5050 0.4087 1
V V1 8 0.0011 0.1563 0.2877 1
Zn Zn2 8 0.1832 0.0912 0.5833 1
P P3 8 0.0496 0.7057 0.0285 1
P P4 8 0.2490 0.0965 0.7380 1
O O5 8 0.0298 0.2210 0.5450 1
O O6 8 0.0310 0.6477 0.2988 1
O O7 8 0.0591 0.1720 0.4092 1
O O8 8 0.1187 0.6385 0.5401 1
O O9 8 0.1499 0.1830 0.7902 1
O O10 8 0.1510 0.0081 0.6828 1
O O11 8 0.1555 0.6930 0.6892 1
O O12 8 0.1644 0.0056 0.2886 1
O O13 8 0.1742 0.5902 0.0236 1
] | 2.392 | 0.013 | 0.4954 | 0.0188 |
MP | PrTeCl | data_[Pr2Te2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.5105]
_cell_length_b [4.5105]
_cell_length_c [8.2936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [PrTeCl]
_chemical_formula_sum '[Pr2 Te2 Cl2]'
_cell_volume [168.7313]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0000 0.5000 0.7600 1
Te Te1 2 0.0000 0.5000 0.3650 1
Cl Cl2 2 0.0000 0.0000 0.0000 1
] | 0.421 | 0.0 | 0.1828 | 0.0 |
MP | PBr7 | data_[P4Br28]
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 [Pnma]
_cell_length_a [9.3978]
_cell_length_b [8.3426]
_cell_length_c [15.1312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PBr7]
_chemical_formula_sum '[P4 Br28]'
_cell_volume [1186.3266]
_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 0.1190 0.2500 0.1461 1
Br Br1 8 0.2375 0.0342 0.1068 1
Br Br2 4 0.0793 0.2500 0.2890 1
Br Br3 4 0.0868 0.7500 0.9221 1
Br Br4 4 0.0945 0.2500 0.5265 1
Br Br5 4 0.1073 0.2500 0.7987 1
Br Br6 4 0.1666 0.7500 0.3758 1
] | 1.223 | 0.0 | 0.3527 | 0.0 |
MP | K2FeH8(SO6)2 | data_[K8Fe4H32S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1118]
_cell_length_b [9.6490]
_cell_length_c [11.8994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2FeH8(SO6)2]
_chemical_formula_sum '[K8 Fe4 H32 S8 O48]'
_cell_volume [1156.3826]
_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 0.2401 0.7292 0.1685 1
K K1 4 0.2605 0.2413 0.6679 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
Fe Fe3 2 0.5000 0.0000 0.5000 1
H H4 4 0.0293 0.7207 0.9414 1
H H5 4 0.0516 0.2219 0.4466 1
H H6 4 0.2660 0.0134 0.9234 1
H H7 4 0.2707 0.1374 0.4092 1
H H8 4 0.2728 0.5182 0.5531 1
H H9 4 0.2728 0.6395 0.9210 1
H H10 4 0.3877 0.2483 0.4181 1
H H11 4 0.3963 0.7399 0.9194 1
S S12 4 0.0493 0.5063 0.7974 1
S S13 4 0.4789 0.5065 0.2910 1
O O14 4 0.0236 0.2200 0.0097 1
O O15 4 0.0718 0.5198 0.6759 1
O O16 4 0.0928 0.0056 0.6846 1
O O17 4 0.1143 0.1260 0.3416 1
O O18 4 0.1171 0.6274 0.8585 1
O O19 4 0.2112 0.5191 0.4835 1
O O20 4 0.3567 0.1617 0.4524 1
O O21 4 0.3590 0.6642 0.9639 1
O O22 4 0.3784 0.5267 0.6838 1
O O23 4 0.3938 0.0875 0.8547 1
O O24 4 0.4371 0.0137 0.6676 1
O O25 4 0.4544 0.6536 0.3203 1
] | 4.45 | 0.0 | 0.6441 | 0.0 |
MP | RbAg5(PS4)2 | data_[Rb8Ag40P16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.7594]
_cell_length_b [12.8010]
_cell_length_c [18.0270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [RbAg5(PS4)2]
_chemical_formula_sum '[Rb8 Ag40 P16 S64]'
_cell_volume [2944.4162]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0372 0.2355 0.7509 1
Ag Ag1 8 0.0049 0.0192 0.1296 1
Ag Ag2 8 0.0174 0.5215 0.1149 1
Ag Ag3 8 0.1948 0.5624 0.4684 1
Ag Ag4 8 0.2413 0.7473 0.1184 1
Ag Ag5 8 0.2416 0.7365 0.8817 1
P P6 8 0.0190 0.2450 0.0032 1
P P7 8 0.2467 0.5220 0.2508 1
S S8 8 0.0658 0.6652 0.9251 1
S S9 8 0.0823 0.6578 0.5643 1
S S10 8 0.0953 0.5026 0.7572 1
S S11 8 0.1089 0.1540 0.4380 1
S S12 8 0.1212 0.1396 0.0527 1
S S13 8 0.1818 0.0462 0.8485 1
S S14 8 0.1913 0.0485 0.6551 1
S S15 8 0.2052 0.6774 0.2507 1
] | 1.162 | 0.002 | 0.3429 | 0.0042 |
MP | MnH8(N2Cl)2 | data_[Mn2H16N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0998]
_cell_length_b [8.0741]
_cell_length_c [4.3407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnH8(N2Cl)2]
_chemical_formula_sum '[Mn2 H16 N8 Cl4]'
_cell_volume [308.9736]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
H H1 8 0.0501 0.3138 0.2917 1
H H2 8 0.1559 0.1735 0.5280 1
N N3 8 0.0490 0.1984 0.3918 1
Cl Cl4 4 0.2176 0.5000 0.0005 1
] | 1.906 | 0.141 | 0.4446 | 0.1204 |
MP | Li8Mn5O10 | data_[Li8Mn5O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2271]
_cell_length_b [5.4919]
_cell_length_c [8.4162]
_cell_angle_alpha [105.5757]
_cell_angle_beta [92.7372]
_cell_angle_gamma [91.7212]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8Mn5O10]
_chemical_formula_sum '[Li8 Mn5 O10]'
_cell_volume [232.2310]
_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 0.3617 0.4789 0.6028 1
Li Li1 1 0.3706 0.0684 0.7998 1
Li Li2 1 0.3771 0.2542 0.2035 1
Li Li3 1 0.5853 0.1172 0.5629 1
Li Li4 1 0.5935 0.8969 0.1909 1
Li Li5 1 0.5985 0.7270 0.8208 1
Li Li6 1 0.6134 0.5574 0.4001 1
Li Li7 1 0.6213 0.3582 0.0093 1
Mn Mn8 1 0.0060 0.9872 0.9965 1
Mn Mn9 1 0.0387 0.6052 0.2001 1
Mn Mn10 1 0.9876 0.8007 0.6013 1
Mn Mn11 1 0.9979 0.4065 0.8007 1
Mn Mn12 1 0.9992 0.1895 0.3942 1
O O13 1 0.2115 0.1486 0.5946 1
O O14 1 0.2182 0.9435 0.1846 1
O O15 1 0.2265 0.4829 0.3899 1
O O16 1 0.2272 0.2895 0.9961 1
O O17 1 0.2330 0.7335 0.7845 1
O O18 1 0.7301 0.4806 0.6093 1
O O19 1 0.7524 0.2749 0.2220 1
O O20 1 0.7537 0.0715 0.8273 1
O O21 1 0.7805 0.8894 0.4002 1
O O22 1 0.7891 0.6849 0.0079 1
] | 0.487 | 0.05 | 0.2015 | 0.0544 |
MP | CsLiMoO4 | data_[Cs4Li4Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.5788]
_cell_length_b [8.5788]
_cell_length_c [8.5788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CsLiMoO4]
_chemical_formula_sum '[Cs4 Li4 Mo4 O16]'
_cell_volume [631.3730]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2500 0.2500 0.7500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.2500 0.2500 0.2500 1
O O3 16 0.1293 0.1293 0.3707 1
] | 4.424 | 0.0 | 0.6426 | 0.0 |
MP | Cs6MoN4 | data_[Cs12Mo2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [8.9310]
_cell_length_b [8.9310]
_cell_length_c [7.9713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Cs6MoN4]
_chemical_formula_sum '[Cs12 Mo2 N8]'
_cell_volume [635.8081]
_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 8 0.2122 0.2122 0.5000 1
Cs Cs1 4 0.0000 0.5000 0.2367 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
N N3 8 0.0000 0.1820 0.8725 1
] | 0.027 | 0.25 | 0.0232 | 0.1834 |
MP | VBi(PbO3)2 | data_[V4Bi4Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3903]
_cell_length_b [5.8023]
_cell_length_c [10.0911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VBi(PbO3)2]
_chemical_formula_sum '[V4 Bi4 Pb8 O24]'
_cell_volume [725.4696]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2073 0.2500 0.4734 1
Bi Bi1 4 0.0894 0.2500 0.9995 1
Pb Pb2 4 0.0986 0.7500 0.2974 1
Pb Pb3 4 0.1257 0.7500 0.7380 1
O O4 8 0.0120 0.5079 0.8639 1
O O5 8 0.2456 0.0124 0.3713 1
O O6 4 0.0739 0.2500 0.5073 1
O O7 4 0.2096 0.7500 0.1107 1
] | 2.569 | 0.031 | 0.5119 | 0.0374 |
MP | Th2Se5 | data_[Th8Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.0086]
_cell_length_b [10.7853]
_cell_length_c [8.0251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Th2Se5]
_chemical_formula_sum '[Th8 Se20]'
_cell_volume [693.1720]
_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
[
Th Th0 8 0.2424 0.1474 0.0082 1
Se Se1 8 0.1139 0.3967 0.1352 1
Se Se2 8 0.1296 0.1066 0.3791 1
Se Se3 4 0.0000 0.2480 0.7500 1
] | 0.516 | 0.0 | 0.2093 | 0.0 |
MP | H25C8IN2(OF2)2 | data_[H100C32I4N8O8F16]
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
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0386]
_cell_length_b [8.7749]
_cell_length_c [14.2304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H25C8IN2(OF2)2]
_chemical_formula_sum '[H100 C32 I4 N8 O8 F16]'
_cell_volume [1617.5733]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0186 0.1383 0.1409 1
H H1 8 0.0469 0.3637 0.3394 1
H H2 8 0.0754 0.1026 0.7155 1
H H3 8 0.0898 0.2397 0.8678 1
H H4 8 0.1039 0.1409 0.9856 1
H H5 8 0.1549 0.3966 0.2106 1
H H6 8 0.1585 0.2604 0.3581 1
H H7 8 0.1622 0.3619 0.4701 1
H H8 8 0.1889 0.1032 0.6107 1
H H9 8 0.2356 0.1032 0.8854 1
H H10 4 0.0000 0.2824 0.5000 1
H H11 4 0.0337 0.0000 0.2965 1
H H12 4 0.0425 0.5000 0.1911 1
H H13 4 0.1889 0.0000 0.5018 1
H H14 4 0.2496 0.0000 0.0016 1
C C15 8 0.0656 0.1404 0.8962 1
C C16 8 0.1311 0.3608 0.3818 1
C C17 4 0.0505 0.0000 0.7397 1
C C18 4 0.1271 0.5000 0.2310 1
C C19 4 0.2138 0.0000 0.9125 1
C C20 4 0.2158 0.0000 0.5892 1
I I21 4 0.2106 0.5000 0.7398 1
N N22 4 0.0985 0.0000 0.8615 1
N N23 4 0.1686 0.5000 0.3514 1
O O24 8 0.2156 0.8400 0.1778 1
F F25 8 0.0708 0.7190 0.5873 1
F F26 4 0.1185 0.5000 0.8104 1
F F27 4 0.2076 0.0000 0.3424 1
] | 4.616 | 0.24 | 0.6532 | 0.1781 |
MP | Sc2Ge2O7 | data_[Sc16Ge16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.7195]
_cell_length_b [9.7195]
_cell_length_c [9.7195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sc2Ge2O7]
_chemical_formula_sum '[Sc16 Ge16 O56]'
_cell_volume [918.1923]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 16 0.1250 0.1250 0.1250 1
Ge Ge1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2917 1
O O3 8 0.0000 0.0000 0.0000 1
] | 3.705 | 0.037 | 0.599 | 0.0429 |
MP | CrSb3(PO4)6 | data_[Cr3Sb9P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6224]
_cell_length_b [8.6224]
_cell_length_c [22.0940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CrSb3(PO4)6]
_chemical_formula_sum '[Cr3 Sb9 P18 O72]'
_cell_volume [1422.5181]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 3 0.0000 0.0000 0.8572 1
Sb Sb1 3 0.0000 0.0000 0.1432 1
Sb Sb2 3 0.0000 0.0000 0.3565 1
Sb Sb3 3 0.0000 0.0000 0.6435 1
P P4 9 0.0448 0.6708 0.9165 1
P P5 9 0.0486 0.3813 0.4183 1
O O6 9 0.0279 0.1924 0.4113 1
O O7 9 0.0292 0.8348 0.9113 1
O O8 9 0.0327 0.2082 0.6920 1
O O9 9 0.0356 0.8288 0.1929 1
O O10 9 0.1589 0.6970 0.9743 1
O O11 9 0.1598 0.4624 0.4737 1
O O12 9 0.1693 0.4746 0.7544 1
O O13 9 0.1716 0.6988 0.2552 1
] | 1.36 | 0.033 | 0.3737 | 0.0392 |
MP | H2SO4 | data_[H8S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0674]
_cell_length_b [4.6516]
_cell_length_c [9.2065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2SO4]
_chemical_formula_sum '[H8 S4 O16]'
_cell_volume [328.3338]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1467 0.1531 0.6863 1
H H1 4 0.4332 0.2084 0.1002 1
S S2 4 0.2699 0.5650 0.6867 1
O O3 4 0.1205 0.1368 0.1976 1
O O4 4 0.1890 0.6638 0.1319 1
O O5 4 0.3348 0.0644 0.0579 1
O O6 4 0.4110 0.5602 0.8305 1
] | 6.045 | 0.001 | 0.721 | 0.0024 |
MP | Cd3(PO4)2 | data_[Cd24P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [15.6549]
_cell_length_b [11.6050]
_cell_length_c [7.7667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Cd3(PO4)2]
_chemical_formula_sum '[Cd24 P16 O64]'
_cell_volume [1411.0053]
_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
[
Cd Cd0 16 0.1401 0.1708 0.4431 1
Cd Cd1 8 0.1081 0.5000 0.5000 1
P P2 8 0.0000 0.1808 0.7086 1
P P3 8 0.2500 0.0632 0.7500 1
O O4 16 0.0837 0.2453 0.2086 1
O O5 16 0.1679 0.0121 0.2689 1
O O6 16 0.2359 0.1377 0.9153 1
O O7 8 0.0000 0.1017 0.8733 1
O O8 8 0.0000 0.1172 0.5338 1
] | 2.416 | 0.02 | 0.4977 | 0.0264 |
MP | Ga2PdBr8 | data_[Ga4Pd2Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3225]
_cell_length_b [8.8301]
_cell_length_c [7.7625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8042]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ga2PdBr8]
_chemical_formula_sum '[Ga4 Pd2 Br16]'
_cell_volume [902.4239]
_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
[
Ga Ga0 4 0.2120 0.0000 0.3301 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
Br Br2 8 0.1113 0.1960 0.1555 1
Br Br3 4 0.1211 0.5000 0.7115 1
Br Br4 4 0.1801 0.0000 0.6141 1
] | 1.576 | 0.0 | 0.4039 | 0.0 |
MP | Li6FeCo9O20 | data_[Li6Fe1Co9O20]
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
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 [4.9859]
_cell_length_b [7.6680]
_cell_length_c [9.8160]
_cell_angle_alpha [96.2293]
_cell_angle_beta [94.1915]
_cell_angle_gamma [108.0605]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6FeCo9O20]
_chemical_formula_sum '[Li6 Fe1 Co9 O20]'
_cell_volume [352.4207]
_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 0.1999 0.6541 0.7509 1
Li Li1 2 0.3977 0.5519 0.2486 1
Li Li2 2 0.4048 0.0504 0.7521 1
Fe Fe3 1 0.0000 0.0000 0.5000 1
Co Co4 2 0.1991 0.3979 0.5006 1
Co Co5 2 0.2033 0.9023 0.0062 1
Co Co6 2 0.4006 0.8018 0.5000 1
Co Co7 2 0.4030 0.3027 0.0029 1
Co Co8 1 0.0000 0.5000 0.0000 1
O O9 2 0.1110 0.3398 0.1063 1
O O10 2 0.1162 0.5873 0.3926 1
O O11 2 0.1169 0.8212 0.6094 1
O O12 2 0.1283 0.0868 0.9052 1
O O13 2 0.3162 0.7284 0.1061 1
O O14 2 0.3167 0.2196 0.6092 1
O O15 2 0.3251 0.4847 0.8953 1
O O16 2 0.3323 0.9824 0.3980 1
O O17 2 0.4808 0.8638 0.8919 1
O O18 2 0.4900 0.6272 0.6067 1
] | 0.503 | 0.074 | 0.2058 | 0.0737 |
MP | LiAuO2 | data_[Li4Au4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_122]
_cell_length_a [4.3020]
_cell_length_b [4.3020]
_cell_length_c [10.7391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [98]
_chemical_formula_structural [LiAuO2]
_chemical_formula_sum '[Li4 Au4 O8]'
_cell_volume [198.7499]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Au Au1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2468 0.7500 0.1250 1
] | 1.526 | 0.0 | 0.3972 | 0.0 |
MP | Na3AlP2H2O9 | data_[Na12Al4P8H8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.4362]
_cell_length_b [7.1161]
_cell_length_c [7.1394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3AlP2H2O9]
_chemical_formula_sum '[Na12 Al4 P8 H8 O36]'
_cell_volume [778.9652]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2349 0.0000 1
Na Na1 4 0.1102 0.5000 0.7093 1
Na Na2 4 0.2500 0.2500 0.5000 1
Al Al3 4 0.2500 0.2500 0.0000 1
P P4 4 0.1198 0.0000 0.7100 1
P P5 4 0.1229 0.5000 0.2258 1
H H6 4 0.0625 0.0000 0.4038 1
H H7 4 0.1932 0.0000 0.1752 1
O O8 8 0.1520 0.3203 0.1192 1
O O9 8 0.1704 0.1801 0.7766 1
O O10 4 0.0235 0.5000 0.2127 1
O O11 4 0.0259 0.0000 0.7585 1
O O12 4 0.1210 0.0000 0.4842 1
O O13 4 0.1664 0.5000 0.4302 1
O O14 4 0.2434 0.0000 0.1049 1
] | 4.489 | 0.0 | 0.6462 | 0.0 |
MP | LaCuSe2 | data_[La4Cu4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8482]
_cell_length_b [7.6105]
_cell_length_c [7.2676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaCuSe2]
_chemical_formula_sum '[La4 Cu4 Se8]'
_cell_volume [375.8945]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.3084 0.5491 0.7014 1
Cu Cu1 4 0.0671 0.1611 0.5449 1
Se Se2 4 0.0943 0.6129 0.2787 1
Se Se3 4 0.4116 0.2256 0.5011 1
] | 0.871 | 0.0 | 0.2904 | 0.0 |
MP | MnTl2SnTe4 | data_[Mn2Tl4Sn2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.6794]
_cell_length_b [8.6794]
_cell_length_c [7.1009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [MnTl2SnTe4]
_chemical_formula_sum '[Mn2 Tl4 Sn2 Te8]'
_cell_volume [534.9269]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.5000 1
Tl Tl1 4 0.0000 0.5000 0.0000 1
Sn Sn2 2 0.0000 0.0000 0.0000 1
Te Te3 8 0.1760 0.1760 0.7463 1
] | 0.31 | 0.0 | 0.1481 | 0.0 |
MP | Mn2ZnO4 | data_[Mn8Zn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.8036]
_cell_length_b [5.8036]
_cell_length_c [9.3966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Mn2ZnO4]
_chemical_formula_sum '[Mn8 Zn4 O16]'
_cell_volume [316.4927]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.0000 0.2500 0.6250 1
Zn Zn1 4 0.0000 0.0000 0.0000 1
O O2 16 0.0000 0.2272 0.3815 1
] | 0.729 | 0.0 | 0.2607 | 0.0 |
MP | AgSbS(OF3)2 | data_[Ag4Sb4S4O8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
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 [P2_1/c]
_cell_length_a [7.8362]
_cell_length_b [8.4083]
_cell_length_c [13.7396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgSbS(OF3)2]
_chemical_formula_sum '[Ag4 Sb4 S4 O8 F24]'
_cell_volume [751.2638]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.2908 0.7394 0.5332 1
Sb Sb1 4 0.3677 0.2397 0.6235 1
S S2 4 0.0004 0.0697 0.2730 1
O O3 4 0.0790 0.5714 0.8464 1
O O4 4 0.1282 0.5425 0.3527 1
F F5 4 0.0798 0.2248 0.0073 1
F F6 4 0.3069 0.0174 0.6216 1
F F7 4 0.3258 0.2208 0.2467 1
F F8 4 0.3471 0.7046 0.7559 1
F F9 4 0.4213 0.0386 0.1173 1
F F10 4 0.4227 0.1987 0.5055 1
] | 2.555 | 0.0 | 0.5106 | 0.0 |
MP | K3Nd(AsS4)2 | data_[K12Nd4As8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6253]
_cell_length_b [19.3633]
_cell_length_c [9.1015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Nd(AsS4)2]
_chemical_formula_sum '[K12 Nd4 As8 S32]'
_cell_volume [1658.7368]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0035 0.2500 1
K K1 4 0.0000 0.2582 0.2500 1
K K2 4 0.0000 0.5000 0.0000 1
Nd Nd3 4 0.0000 0.2427 0.7500 1
As As4 8 0.2184 0.1242 0.1043 1
S S5 8 0.0117 0.8559 0.0189 1
S S6 8 0.1833 0.3221 0.6553 1
S S7 8 0.2019 0.3281 0.0563 1
S S8 8 0.2464 0.4858 0.8708 1
] | 1.69 | 0.0 | 0.4186 | 0.0 |
MP | Li5Mn2(PO4)3 | data_[Li20Mn8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.8992]
_cell_length_b [8.9223]
_cell_length_c [12.5801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li5Mn2(PO4)3]
_chemical_formula_sum '[Li20 Mn8 P12 O48]'
_cell_volume [998.8392]
_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 0.0425 0.2701 0.0675 1
Li Li1 2 0.1205 0.2276 0.5035 1
Li Li2 2 0.1549 0.1453 0.2663 1
Li Li3 2 0.1768 0.5958 0.5530 1
Li Li4 2 0.2006 0.0195 0.9077 1
Li Li5 2 0.2955 0.9833 0.5879 1
Li Li6 2 0.3278 0.4068 0.9448 1
Li Li7 2 0.3634 0.7767 0.0061 1
Li Li8 2 0.4041 0.6826 0.2396 1
Li Li9 2 0.4530 0.7347 0.4461 1
Mn Mn10 2 0.0056 0.4398 0.8574 1
Mn Mn11 2 0.0080 0.5353 0.3507 1
Mn Mn12 2 0.4985 0.4339 0.1476 1
Mn Mn13 2 0.4997 0.5458 0.6509 1
P P14 2 0.1464 0.8931 0.4048 1
P P15 2 0.1503 0.6017 0.0930 1
P P16 2 0.1969 0.7477 0.7575 1
P P17 2 0.3019 0.2435 0.7406 1
P P18 2 0.3498 0.4033 0.4028 1
P P19 2 0.3510 0.1108 0.0929 1
O O20 2 0.0453 0.6826 0.7996 1
O O21 2 0.0589 0.0170 0.4671 1
O O22 2 0.0681 0.5613 0.1954 1
O O23 2 0.0924 0.7342 0.4388 1
O O24 2 0.0945 0.7555 0.0506 1
O O25 2 0.1249 0.4725 0.0110 1
O O26 2 0.1262 0.9197 0.2849 1
O O27 2 0.1635 0.8791 0.6804 1
O O28 2 0.1777 0.3698 0.3921 1
O O29 2 0.1812 0.0960 0.0603 1
O O30 2 0.2083 0.1832 0.6447 1
O O31 2 0.2186 0.3587 0.8094 1
O O32 2 0.2830 0.6296 0.6925 1
O O33 2 0.2881 0.8077 0.8559 1
O O34 2 0.3161 0.9079 0.4380 1
O O35 2 0.3249 0.6173 0.1079 1
O O36 2 0.3498 0.1144 0.8167 1
O O37 2 0.3646 0.1151 0.2156 1
O O38 2 0.3749 0.5251 0.4908 1
O O39 2 0.4109 0.2628 0.0484 1
O O40 2 0.4150 0.4718 0.3001 1
O O41 2 0.4261 0.2532 0.4321 1
O O42 2 0.4383 0.9797 0.0411 1
O O43 2 0.4511 0.3105 0.6939 1
] | 4.063 | 0.053 | 0.6216 | 0.0569 |
MP | Rb2ZrO3 | data_[Rb8Zr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.9494]
_cell_length_b [7.4600]
_cell_length_c [5.9734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Rb2ZrO3]
_chemical_formula_sum '[Rb8 Zr4 O12]'
_cell_volume [487.9242]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1632 0.3571 0.7562 1
Zr Zr1 4 0.0000 0.0871 0.2362 1
O O2 8 0.1240 0.0103 0.4928 1
O O3 4 0.0000 0.3456 0.2057 1
] | 3.544 | 0.0 | 0.5882 | 0.0 |
MP | V2CoO6 | data_[V8Co4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/c]
_cell_length_a [10.1784]
_cell_length_b [9.0835]
_cell_length_c [5.8874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V2CoO6]
_chemical_formula_sum '[V8 Co4 O24]'
_cell_volume [507.4206]
_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 8 0.2040 0.4093 0.2447 1
Co Co1 4 0.0000 0.0861 0.2500 1
O O2 8 0.1147 0.0783 0.6353 1
O O3 8 0.1395 0.4898 0.9455 1
O O4 8 0.1469 0.2346 0.2258 1
] | 2.035 | 0.033 | 0.459 | 0.0392 |
MP | KY(PSe3)2 | data_[K4Y4P8Se24]
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
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8490]
_cell_length_b [7.5503]
_cell_length_c [21.8711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KY(PSe3)2]
_chemical_formula_sum '[K4 Y4 P8 Se24]'
_cell_volume [1130.9993]
_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 0.1237 0.5195 0.4960 1
Y Y1 4 0.2174 0.6805 0.2513 1
P P2 4 0.1763 0.9481 0.3898 1
P P3 4 0.1922 0.8286 0.8345 1
Se Se4 4 0.0675 0.3724 0.3312 1
Se Se5 4 0.0746 0.3676 0.1704 1
Se Se6 4 0.0881 0.2366 0.6288 1
Se Se7 4 0.1115 0.2659 0.8802 1
Se Se8 4 0.1194 0.0396 0.4820 1
Se Se9 4 0.1296 0.9514 0.7429 1
] | 1.939 | 0.0 | 0.4483 | 0.0 |
MP | LiCaAu2 | data_[Li2Ca2Au4]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.7189]
_cell_length_b [12.0923]
_cell_length_c [17.0992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiCaAu2]
_chemical_formula_sum '[Li2 Ca2 Au4]'
_cell_volume [2216.3522]
_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 0.0000 1
Ca Ca1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2393 0.0000 0.0000 1
] | 0.043 | 1.196 | 0.0335 | 0.5025 |
MP | Na5Pr4Si4O16F | data_[Na10Pr8Si8O32F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [12.1268]
_cell_length_b [12.1268]
_cell_length_c [5.5230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Na5Pr4Si4O16F]
_chemical_formula_sum '[Na10 Pr8 Si8 O32 F2]'
_cell_volume [812.2109]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0892 0.6048 0.4920 1
Na Na1 2 0.0000 0.0000 0.0000 1
Pr Pr2 8 0.1176 0.1849 0.4840 1
Si Si3 8 0.1012 0.7524 0.9923 1
O O4 8 0.0369 0.7907 0.7453 1
O O5 8 0.0454 0.8092 0.2317 1
O O6 8 0.1053 0.6165 0.0157 1
O O7 8 0.2014 0.2293 0.0418 1
F F8 2 0.0000 0.0000 0.5000 1
] | 4.466 | 0.0 | 0.645 | 0.0 |
MP | Li9(FeO4)2 | data_[Li18Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5385]
_cell_length_b [6.7742]
_cell_length_c [10.8711]
_cell_angle_alpha [90.6932]
_cell_angle_beta [101.5184]
_cell_angle_gamma [90.5197]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li9(FeO4)2]
_chemical_formula_sum '[Li18 Fe4 O16]'
_cell_volume [399.5976]
_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 0.0434 0.7472 0.3379 1
Li Li1 1 0.0905 0.4659 0.1982 1
Li Li2 1 0.1196 0.8344 0.7115 1
Li Li3 1 0.2115 0.5233 0.5699 1
Li Li4 1 0.2884 0.0420 0.9307 1
Li Li5 1 0.3030 0.4790 0.9419 1
Li Li6 1 0.3978 0.2965 0.7841 1
Li Li7 1 0.4605 0.2377 0.1798 1
Li Li8 1 0.5140 0.7480 0.8423 1
Li Li9 1 0.5419 0.0246 0.6869 1
Li Li10 1 0.5772 0.7468 0.2293 1
Li Li11 1 0.6858 0.5215 0.0725 1
Li Li12 1 0.7151 0.9713 0.0781 1
Li Li13 1 0.8005 0.4573 0.4284 1
Li Li14 1 0.8134 0.0160 0.4442 1
Li Li15 1 0.9005 0.2083 0.2830 1
Li Li16 1 0.9051 0.5451 0.8030 1
Li Li17 1 0.9783 0.2364 0.6650 1
Fe Fe18 1 0.1703 0.7610 0.0646 1
Fe Fe19 1 0.3259 0.2232 0.4388 1
Fe Fe20 1 0.6793 0.7332 0.5681 1
Fe Fe21 1 0.8181 0.2466 0.9343 1
O O22 1 0.0936 0.2752 0.8542 1
O O23 1 0.1163 0.0227 0.3804 1
O O24 1 0.1223 0.4463 0.3792 1
O O25 1 0.1563 0.7469 0.8866 1
O O26 1 0.3225 0.2426 0.6096 1
O O27 1 0.3652 0.5303 0.1221 1
O O28 1 0.3926 0.9683 0.1144 1
O O29 1 0.4237 0.7428 0.6504 1
O O30 1 0.5899 0.0421 0.8697 1
O O31 1 0.6050 0.2274 0.3658 1
O O32 1 0.6280 0.4812 0.8883 1
O O33 1 0.7140 0.7361 0.4057 1
O O34 1 0.8302 0.9732 0.6200 1
O O35 1 0.8428 0.2567 0.1112 1
O O36 1 0.8813 0.5223 0.6200 1
O O37 1 0.9003 0.7334 0.1488 1
] | 0.026 | 0.073 | 0.0225 | 0.0729 |
MP | CdS | data_[Cd4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.5065]
_cell_length_b [5.5065]
_cell_length_c [5.5065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CdS]
_chemical_formula_sum '[Cd4 S4]'
_cell_volume [166.9645]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.0000 0.5000 1
] | 0.279 | 0.133 | 0.1375 | 0.1153 |
MP | Na5Li3V8O24 | data_[Na10Li6V16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.5259]
_cell_length_b [9.3283]
_cell_length_c [11.8290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na5Li3V8O24]
_chemical_formula_sum '[Na10 Li6 V16 O48]'
_cell_volume [1096.2369]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0005 0.7112 0.7487 1
Na Na1 2 0.0000 0.2873 0.5000 1
Na Na2 2 0.0000 0.2899 0.0000 1
Na Na3 2 0.0000 0.9168 0.0000 1
Li Li4 4 0.0001 0.0885 0.2517 1
Li Li5 2 0.0000 0.9126 0.5000 1
V V6 4 0.2090 0.4071 0.7481 1
V V7 4 0.2113 0.5921 0.5010 1
V V8 4 0.2113 0.4080 0.2514 1
V V9 4 0.2124 0.5904 0.0017 1
O O10 4 0.1182 0.1006 0.9437 1
O O11 4 0.1185 0.0950 0.4493 1
O O12 4 0.1186 0.9049 0.6993 1
O O13 4 0.1215 0.9039 0.2088 1
O O14 4 0.1435 0.5023 0.6062 1
O O15 4 0.1445 0.2418 0.7217 1
O O16 4 0.1453 0.5024 0.1083 1
O O17 4 0.1463 0.4984 0.3579 1
O O18 4 0.1467 0.7573 0.4742 1
O O19 4 0.1468 0.2426 0.2243 1
O O20 4 0.1493 0.4954 0.8590 1
O O21 4 0.1502 0.7549 0.9689 1
] | 3.138 | 0.012 | 0.5589 | 0.0176 |
MP | Na3Nd(AsO4)2 | data_[Na3Nd1As2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
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 [5.9256]
_cell_length_b [5.9256]
_cell_length_c [7.3865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na3Nd(AsO4)2]
_chemical_formula_sum '[Na3 Nd1 As2 O8]'
_cell_volume [224.6107]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.6994 1
Na Na1 1 0.0000 0.0000 0.0000 1
Nd Nd2 1 0.0000 0.0000 0.5000 1
As As3 2 0.3333 0.6667 0.2153 1
O O4 6 0.1777 0.3554 0.3058 1
O O5 2 0.3333 0.6667 0.9890 1
] | 3.246 | 0.098 | 0.567 | 0.0914 |
MP | CeSe2 | data_[Ce64Se128]
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 [Imma]
_cell_length_a [14.4603]
_cell_length_b [32.6152]
_cell_length_c [39.6106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce64 Se128]'
_cell_volume [18681.3634]
_cell_formula_units_Z [64]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 16 0.1838 0.1009 0.4739 1
Ce Ce1 16 0.1838 0.0264 0.9180 1
Ce Ce2 16 0.1878 0.1066 0.6851 1
Ce Ce3 8 0.1837 0.2500 0.0037 1
Ce Ce4 8 0.1838 0.7500 0.1332 1
Se Se5 16 0.2157 0.0720 0.5375 1
Se Se6 16 0.2169 0.0550 0.0709 1
Se Se7 16 0.2334 0.0467 0.8536 1
Se Se8 16 0.2348 0.1815 0.6596 1
Se Se9 16 0.2353 0.1813 0.4700 1
Se Se10 8 0.0000 0.0420 0.9269 1
Se Se11 8 0.0000 0.0941 0.4592 1
Se Se12 8 0.0000 0.0979 0.6840 1
Se Se13 8 0.2040 0.2500 0.9352 1
Se Se14 8 0.2500 0.1002 0.7500 1
Se Se15 4 0.0000 0.2500 0.0195 1
Se Se16 4 0.0000 0.2500 0.8510 1
] | 1.009 | 0.545 | 0.3165 | 0.3129 |
MP | UH14(NO2)4 | data_[U4H56N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.5036]
_cell_length_b [11.1171]
_cell_length_c [12.4404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [UH14(NO2)4]
_chemical_formula_sum '[U4 H56 N16 O32]'
_cell_volume [899.4600]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.0000 1
H H1 8 0.0278 0.5185 0.7622 1
H H2 8 0.0340 0.7481 0.6063 1
H H3 8 0.0568 0.5679 0.8868 1
H H4 8 0.1389 0.2200 0.1600 1
H H5 8 0.1827 0.6410 0.7834 1
H H6 8 0.2056 0.2491 0.4528 1
H H7 8 0.2426 0.6516 0.2583 1
N N8 8 0.0633 0.2077 0.9484 1
N N9 8 0.1356 0.5571 0.8147 1
O O10 8 0.0299 0.7017 0.4490 1
O O11 8 0.1912 0.5189 0.3281 1
O O12 8 0.2364 0.2309 0.2219 1
O O13 8 0.2496 0.0061 0.5705 1
] | 2.194 | 0.235 | 0.4758 | 0.1754 |
MP | Sr6Nb2O11 | data_[Sr12Nb4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9970]
_cell_length_b [6.0194]
_cell_length_c [19.8365]
_cell_angle_alpha [97.3483]
_cell_angle_beta [90.3977]
_cell_angle_gamma [119.6627]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr6Nb2O11]
_chemical_formula_sum '[Sr12 Nb4 O22]'
_cell_volume [615.0691]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0269 0.1251 0.2007 1
Sr Sr1 1 0.0779 0.3727 0.5753 1
Sr Sr2 1 0.1008 0.2543 0.3836 1
Sr Sr3 1 0.2288 0.5284 0.9303 1
Sr Sr4 1 0.3264 0.7334 0.1167 1
Sr Sr5 1 0.3495 0.8348 0.2963 1
Sr Sr6 1 0.5239 0.1437 0.7033 1
Sr Sr7 1 0.5782 0.1922 0.8832 1
Sr Sr8 1 0.6207 0.3805 0.0774 1
Sr Sr9 1 0.7815 0.7458 0.6229 1
Sr Sr10 1 0.7882 0.6292 0.4252 1
Sr Sr11 1 0.8409 0.7989 0.8018 1
Nb Nb12 1 0.1830 0.4708 0.7518 1
Nb Nb13 1 0.4290 0.9967 0.4997 1
Nb Nb14 1 0.6964 0.4671 0.2513 1
Nb Nb15 1 0.9834 0.9513 0.0031 1
O O16 1 0.0927 0.7764 0.5403 1
O O17 1 0.2027 0.3347 0.0368 1
O O18 1 0.2577 0.7379 0.4184 1
O O19 1 0.3083 0.9420 0.0041 1
O O20 1 0.3939 0.4667 0.6712 1
O O21 1 0.3958 0.3845 0.8154 1
O O22 1 0.4159 0.3083 0.4958 1
O O23 1 0.4384 0.8464 0.7871 1
O O24 1 0.4462 0.1090 0.1968 1
O O25 1 0.4752 0.5792 0.2044 1
O O26 1 0.4821 0.3328 0.3303 1
O O27 1 0.6081 0.0188 0.5859 1
O O28 1 0.7645 0.0771 0.4618 1
O O29 1 0.7922 0.8944 0.0827 1
O O30 1 0.7972 0.5689 0.9724 1
O O31 1 0.8810 0.0336 0.9213 1
O O32 1 0.9036 0.8253 0.3072 1
O O33 1 0.9325 0.5394 0.1746 1
O O34 1 0.9368 0.3651 0.2931 1
O O35 1 0.9454 0.0941 0.7170 1
O O36 1 0.9606 0.4676 0.8285 1
O O37 1 0.9695 0.5607 0.6923 1
] | 3.192 | 0.028 | 0.563 | 0.0345 |
MP | SrLi4La15(CoO8)4 | data_[Sr2Li8La30Co8O64]
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
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.9635]
_cell_length_b [12.9074]
_cell_length_c [10.6921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [SrLi4La15(CoO8)4]
_chemical_formula_sum '[Sr2 Li8 La30 Co8 O64]'
_cell_volume [1477.0149]
_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 0.6101 0.0000 1
Li Li1 4 0.2487 0.7481 0.1248 1
Li Li2 4 0.2497 0.7491 0.6244 1
La La3 4 0.0003 0.1122 0.7481 1
La La4 4 0.0006 0.3874 0.2529 1
La La5 4 0.2466 0.6123 0.8748 1
La La6 4 0.2472 0.8883 0.8737 1
La La7 4 0.2481 0.6119 0.3725 1
La La8 4 0.2497 0.8888 0.3747 1
La La9 2 0.0000 0.6124 0.5000 1
La La10 2 0.0000 0.8828 0.0000 1
La La11 2 0.0000 0.8872 0.5000 1
Co Co12 4 0.0004 0.7505 0.2496 1
Co Co13 2 0.0000 0.2497 0.0000 1
Co Co14 2 0.0000 0.2502 0.5000 1
O O15 4 0.0003 0.5699 0.2545 1
O O16 4 0.0014 0.9297 0.2491 1
O O17 4 0.1210 0.2498 0.9383 1
O O18 4 0.1213 0.2492 0.1824 1
O O19 4 0.1218 0.2507 0.6840 1
O O20 4 0.1219 0.7507 0.6883 1
O O21 4 0.1220 0.7506 0.4337 1
O O22 4 0.1221 0.2500 0.4384 1
O O23 4 0.1227 0.7536 0.9335 1
O O24 4 0.1228 0.7534 0.1891 1
O O25 4 0.2427 0.0683 0.8710 1
O O26 4 0.2486 0.9324 0.1236 1
O O27 4 0.2488 0.4308 0.3737 1
O O28 4 0.2496 0.5697 0.6246 1
O O29 2 0.0000 0.0703 0.5000 1
O O30 2 0.0000 0.0887 0.0000 1
O O31 2 0.0000 0.4050 0.0000 1
O O32 2 0.0000 0.4285 0.5000 1
] | 0.924 | 0.025 | 0.3007 | 0.0315 |
MP | Li12V3FeP4(CO7)4 | data_[Li12V3Fe1P4C4O28]
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
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.4846]
_cell_length_b [6.5993]
_cell_length_c [10.0120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li12V3FeP4(CO7)4]
_chemical_formula_sum '[Li12 V3 Fe1 P4 C4 O28]'
_cell_volume [558.3551]
_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 0.2763 0.2766 0.8767 1
Li Li1 2 0.2766 0.2750 0.3763 1
Li Li2 2 0.7229 0.2219 0.1235 1
Li Li3 2 0.7238 0.2212 0.6233 1
Li Li4 1 0.0918 0.5000 0.6193 1
Li Li5 1 0.0935 0.5000 0.1190 1
Li Li6 1 0.9059 0.0000 0.3808 1
Li Li7 1 0.9070 0.0000 0.8805 1
V V8 1 0.3301 0.0000 0.1036 1
V V9 1 0.6700 0.5000 0.3963 1
V V10 1 0.6701 0.5000 0.8967 1
Fe Fe11 1 0.3346 0.0000 0.6053 1
P P12 1 0.4108 0.5000 0.1403 1
P P13 1 0.4111 0.5000 0.6404 1
P P14 1 0.5887 0.0000 0.3597 1
P P15 1 0.5890 0.0000 0.8600 1
C C16 1 0.0343 0.0000 0.1499 1
C C17 1 0.0345 0.0000 0.6490 1
C C18 1 0.9656 0.5000 0.8500 1
C C19 1 0.9658 0.5000 0.3501 1
O O20 2 0.3080 0.3171 0.0865 1
O O21 2 0.3095 0.3147 0.5874 1
O O22 2 0.6915 0.1830 0.4135 1
O O23 2 0.6917 0.1831 0.9135 1
O O24 1 0.0709 0.0000 0.5263 1
O O25 1 0.0740 0.0000 0.0273 1
O O26 1 0.1118 0.5000 0.8228 1
O O27 1 0.1121 0.5000 0.3231 1
O O28 1 0.1476 0.0000 0.2467 1
O O29 1 0.1480 0.0000 0.7458 1
O O30 1 0.4213 0.0000 0.4087 1
O O31 1 0.4218 0.0000 0.9100 1
O O32 1 0.4290 0.5000 0.7971 1
O O33 1 0.4292 0.5000 0.2969 1
O O34 1 0.5707 0.0000 0.7033 1
O O35 1 0.5712 0.0000 0.2028 1
O O36 1 0.5782 0.5000 0.5903 1
O O37 1 0.5783 0.5000 0.0907 1
O O38 1 0.8521 0.5000 0.7531 1
O O39 1 0.8524 0.5000 0.2531 1
O O40 1 0.8879 0.0000 0.6782 1
O O41 1 0.8879 0.0000 0.1770 1
O O42 1 0.9258 0.5000 0.4725 1
O O43 1 0.9259 0.5000 0.9726 1
] | 2.692 | 0.067 | 0.5227 | 0.0682 |
MP | Ca8Al3(FeO4)5 | data_[Ca8Al3Fe5O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4987]
_cell_length_b [8.4113]
_cell_length_c [10.7176]
_cell_angle_alpha [108.5651]
_cell_angle_beta [90.0102]
_cell_angle_gamma [108.9769]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca8Al3(FeO4)5]
_chemical_formula_sum '[Ca8 Al3 Fe5 O20]'
_cell_volume [441.3824]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0834 0.2120 0.3013 1
Ca Ca1 1 0.0838 0.2112 0.7973 1
Ca Ca2 1 0.3725 0.7886 0.4448 1
Ca Ca3 1 0.3741 0.7888 0.9436 1
Ca Ca4 1 0.6260 0.2117 0.0502 1
Ca Ca5 1 0.6274 0.2109 0.5496 1
Ca Ca6 1 0.9154 0.7881 0.6912 1
Ca Ca7 1 0.9174 0.7887 0.1958 1
Al Al8 1 0.0000 1.0000 0.5012 1
Al Al9 1 0.5000 0.9999 0.2551 1
Al Al10 1 0.5000 0.0001 0.7484 1
Fe Fe11 1 0.0000 0.0001 0.0020 1
Fe Fe12 1 0.3127 0.4997 0.6017 1
Fe Fe13 1 0.3156 0.5044 0.1034 1
Fe Fe14 1 0.6850 0.4965 0.8506 1
Fe Fe15 1 0.6866 0.4994 0.3524 1
O O16 1 0.0710 0.2824 0.0866 1
O O17 1 0.0777 0.2703 0.5796 1
O O18 1 0.2577 0.0231 0.3832 1
O O19 1 0.2634 0.0220 0.6304 1
O O20 1 0.2667 0.0256 0.8781 1
O O21 1 0.2749 0.0275 0.1373 1
O O22 1 0.3034 0.7287 0.6913 1
O O23 1 0.3081 0.7325 0.1979 1
O O24 1 0.3603 0.4998 0.4209 1
O O25 1 0.3608 0.4996 0.9208 1
O O26 1 0.6392 0.5001 0.1715 1
O O27 1 0.6395 0.5005 0.6705 1
O O28 1 0.6932 0.2671 0.8254 1
O O29 1 0.6953 0.2718 0.3331 1
O O30 1 0.7260 0.9738 0.1239 1
O O31 1 0.7326 0.9730 0.8649 1
O O32 1 0.7358 0.9768 0.6190 1
O O33 1 0.7430 0.9781 0.3719 1
O O34 1 0.9221 0.7295 0.4438 1
O O35 1 0.9293 0.7178 0.9460 1
] | 1.868 | 0.04 | 0.4402 | 0.0456 |
MP | LaAlH6 | data_[La3Al3H18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.5243]
_cell_length_b [6.5243]
_cell_length_c [6.2875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LaAlH6]
_chemical_formula_sum '[La3 Al3 H18]'
_cell_volume [231.7810]
_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
[
La La0 3 0.0000 0.0000 0.5000 1
Al Al1 3 0.0000 0.0000 0.0000 1
H H2 18 0.0968 0.5484 0.8428 1
] | 2.476 | 0.0 | 0.5033 | 0.0 |
MP | Cs12Sn2As6O | data_[Cs12Sn2As6O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [12.4148]
_cell_length_b [12.4148]
_cell_length_c [6.4323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs12Sn2As6O]
_chemical_formula_sum '[Cs12 Sn2 As6 O1]'
_cell_volume [858.5754]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 6 0.0915 0.5457 0.7507 1
Cs Cs1 6 0.1171 0.2343 0.7302 1
Sn Sn2 2 0.3333 0.6667 0.2506 1
As As3 6 0.2133 0.4265 0.2517 1
O O4 1 0.0000 0.0000 0.5000 1
] | 0.558 | 0.0 | 0.2203 | 0.0 |
MP | Fe10O11F9 | data_[Fe10O11F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7366]
_cell_length_b [15.3294]
_cell_length_c [4.7418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Fe10O11F9]
_chemical_formula_sum '[Fe10 O11 F9]'
_cell_volume [344.0341]
_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
[
Fe Fe0 2 0.5186 0.1017 0.4794 1
Fe Fe1 2 0.5327 0.3075 0.4881 1
Fe Fe2 2 0.9479 0.1987 0.9926 1
Fe Fe3 2 0.9983 0.3959 0.0148 1
Fe Fe4 1 0.0096 0.0000 0.0541 1
Fe Fe5 1 0.4975 0.5000 0.5092 1
O O6 2 0.3080 0.4057 0.3122 1
O O7 2 0.6813 0.2021 0.6768 1
O O8 2 0.6973 0.4071 0.7020 1
O O9 2 0.8051 0.3016 0.1849 1
O O10 2 0.8061 0.1001 0.1958 1
O O11 1 0.3214 0.0000 0.3251 1
F F12 2 0.1931 0.2993 0.7991 1
F F13 2 0.1957 0.1003 0.8072 1
F F14 2 0.2944 0.2026 0.2873 1
F F15 1 0.1903 0.5000 0.8208 1
F F16 1 0.7109 0.0000 0.7089 1
F F17 1 0.8131 0.5000 0.2013 1
] | 0.322 | 0.094 | 0.1521 | 0.0886 |
MP | Sb8Pb5S17 | data_[Sb32Pb20S68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7117]
_cell_length_b [11.9699]
_cell_length_c [20.4891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sb8Pb5S17]
_chemical_formula_sum '[Sb32 Pb20 S68]'
_cell_volume [3232.2476]
_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 0.0047 0.4823 0.4002 1
Sb Sb1 8 0.0120 0.1952 0.5299 1
Sb Sb2 8 0.0473 0.1244 0.1679 1
Sb Sb3 8 0.2277 0.3105 0.9133 1
Pb Pb4 8 0.2336 0.3722 0.3240 1
Pb Pb5 8 0.2388 0.0868 0.4511 1
Pb Pb6 4 0.0000 0.1763 0.7500 1
S S7 8 0.1064 0.4150 0.0018 1
S S8 8 0.1108 0.4237 0.8241 1
S S9 8 0.1115 0.1412 0.8975 1
S S10 8 0.1178 0.3110 0.6229 1
S S11 8 0.1286 0.3118 0.4361 1
S S12 8 0.1301 0.0270 0.5594 1
S S13 8 0.1451 0.0065 0.7543 1
S S14 8 0.1812 0.2668 0.1693 1
S S15 4 0.0000 0.2577 0.2500 1
] | 1.546 | 0.003 | 0.3999 | 0.0058 |
MP | FeOF | data_[Fe2O2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.0980]
_cell_length_b [3.8786]
_cell_length_c [6.8525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [FeOF]
_chemical_formula_sum '[Fe2 O2 F2]'
_cell_volume [82.3385]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.1366 1
O O1 2 0.0000 0.5000 0.0705 1
F F2 2 0.0000 0.5000 0.6819 1
] | 1.733 | 0.042 | 0.424 | 0.0474 |
MP | Na6MnO4 | data_[Na12Mn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [7.5898]
_cell_length_b [7.5898]
_cell_length_c [5.5201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Na6MnO4]
_chemical_formula_sum '[Na12 Mn2 O8]'
_cell_volume [317.9908]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2130 0.2130 0.0000 1
Na Na1 4 0.0000 0.5000 0.0828 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.2484 0.3136 1
] | 0.768 | 0.012 | 0.2692 | 0.0176 |
MP | Li4CrP2O9 | data_[Li32Cr8P16O72]
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 [Pbca]
_cell_length_a [6.7325]
_cell_length_b [14.7493]
_cell_length_c [14.4065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li4CrP2O9]
_chemical_formula_sum '[Li32 Cr8 P16 O72]'
_cell_volume [1430.5667]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0012 0.1231 0.6287 1
Li Li1 8 0.1980 0.2278 0.0191 1
Li Li2 8 0.2216 0.5038 0.4974 1
Li Li3 8 0.2451 0.0249 0.2472 1
Cr Cr4 8 0.2476 0.7332 0.2536 1
P P5 8 0.0017 0.1176 0.8618 1
P P6 8 0.0024 0.6130 0.1041 1
O O7 8 0.0012 0.6699 0.0140 1
O O8 8 0.0020 0.2472 0.2058 1
O O9 8 0.0021 0.5100 0.0886 1
O O10 8 0.0055 0.0828 0.9625 1
O O11 8 0.0057 0.0437 0.7862 1
O O12 8 0.1860 0.1322 0.3345 1
O O13 8 0.1937 0.1782 0.8540 1
O O14 8 0.1938 0.6756 0.6488 1
O O15 8 0.1957 0.6353 0.1601 1
] | 0.866 | 0.066 | 0.2894 | 0.0675 |
MP | BaLaMn2O6 | data_[Ba4La4Mn8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [Cc]
_cell_length_a [9.6543]
_cell_length_b [5.7092]
_cell_length_c [9.6447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BaLaMn2O6]
_chemical_formula_sum '[Ba4 La4 Mn8 O24]'
_cell_volume [505.2505]
_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 0.3745 0.7607 0.3756 1
La La1 4 0.1241 0.2768 0.1294 1
Mn Mn2 4 0.0002 0.2420 0.7521 1
Mn Mn3 4 0.2509 0.2583 0.5002 1
O O4 4 0.1123 0.2698 0.6105 1
O O5 4 0.1297 0.4810 0.8665 1
O O6 4 0.1396 0.0553 0.3531 1
O O7 4 0.3547 0.4772 0.1320 1
O O8 4 0.3568 0.0160 0.6223 1
O O9 4 0.4065 0.2716 0.4081 1
] | 0.9 | 0.151 | 0.2961 | 0.1268 |
MP | Ca3SiO | data_[Ca12Si4O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6753]
_cell_length_b [9.4453]
_cell_length_c [6.6959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3SiO]
_chemical_formula_sum '[Ca12 Si4 O4]'
_cell_volume [422.1771]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2430 0.0169 0.7569 1
Ca Ca1 4 0.0003 0.2500 0.4666 1
Si Si2 4 0.0025 0.7500 0.0004 1
O O3 4 0.0000 0.0000 0.5000 1
] | 0.07 | 0.0 | 0.0489 | 0.0 |
MP | Li3V(PO4)2 | data_[Li24V8P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.3149]
_cell_length_b [5.0677]
_cell_length_c [18.0096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Li3V(PO4)2]
_chemical_formula_sum '[Li24 V8 P16 O64]'
_cell_volume [1123.9541]
_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 0.0329 0.4526 0.8203 1
Li Li1 4 0.0388 0.0670 0.5603 1
Li Li2 4 0.1076 0.5403 0.4857 1
Li Li3 4 0.1469 0.0535 0.7489 1
Li Li4 4 0.2084 0.5861 0.6718 1
Li Li5 4 0.2154 0.9617 0.4185 1
V V6 4 0.0985 0.0878 0.2365 1
V V7 4 0.1520 0.4301 0.9926 1
P P8 4 0.0315 0.9569 0.9033 1
P P9 4 0.0326 0.5186 0.1493 1
P P10 4 0.2191 0.9977 0.0801 1
P P11 4 0.2221 0.5545 0.3258 1
O O12 4 0.0052 0.7906 0.1840 1
O O13 4 0.0161 0.0031 0.8174 1
O O14 4 0.0186 0.5526 0.0631 1
O O15 4 0.0431 0.6983 0.6815 1
O O16 4 0.0453 0.6556 0.9198 1
O O17 4 0.0632 0.9270 0.4487 1
O O18 4 0.1040 0.0926 0.0596 1
O O19 4 0.1165 0.3977 0.3111 1
O O20 4 0.1374 0.1137 0.9196 1
O O21 4 0.1474 0.4254 0.1710 1
O O22 4 0.1825 0.4352 0.7824 1
O O23 4 0.2059 0.2098 0.5436 1
O O24 4 0.2083 0.8547 0.3063 1
O O25 4 0.2355 0.9706 0.1657 1
O O26 4 0.2364 0.5470 0.4127 1
O O27 4 0.2457 0.7225 0.0471 1
] | 2.684 | 0.071 | 0.522 | 0.0714 |
MP | Li2MnV3O8 | data_[Li4Mn2V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [5.9310]
_cell_length_b [5.9310]
_cell_length_c [9.9289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Li2MnV3O8]
_chemical_formula_sum '[Li4 Mn2 V6 O16]'
_cell_volume [302.4774]
_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 0.4969 1
Li Li1 2 0.3333 0.6667 0.8941 1
Mn Mn2 2 0.3333 0.6667 0.4974 1
V V3 6 0.1582 0.8202 0.2145 1
O O4 6 0.0336 0.5327 0.3258 1
O O5 6 0.1417 0.3109 0.6093 1
O O6 2 0.0000 0.0000 0.3138 1
O O7 2 0.3333 0.6667 0.1031 1
] | 1.347 | 0.017 | 0.3718 | 0.0232 |
MP | LiV2P2HO9 | data_[Li2V4P4H2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4782]
_cell_length_b [6.7796]
_cell_length_c [8.7558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiV2P2HO9]
_chemical_formula_sum '[Li2 V4 P4 H2 O18]'
_cell_volume [364.5269]
_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 0.0980 0.7500 0.8318 1
V V1 2 0.4775 0.7500 0.2923 1
V V2 2 0.5000 0.0000 0.0000 1
P P3 2 0.0786 0.2500 0.8015 1
P P4 2 0.4151 0.7500 0.6587 1
H H5 2 0.0394 0.2500 0.5366 1
O O6 4 0.1687 0.0607 0.8955 1
O O7 4 0.4886 0.0605 0.2361 1
O O8 2 0.1653 0.2500 0.6455 1
O O9 2 0.1664 0.7500 0.2627 1
O O10 2 0.1668 0.7500 0.6181 1
O O11 2 0.4114 0.7500 0.0444 1
O O12 2 0.4828 0.2500 0.4774 1
] | 1.163 | 0.07 | 0.343 | 0.0706 |
MP | LiNi2As | data_[Li2Ni4As2]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.4921]
_cell_length_b [10.8135]
_cell_length_c [14.8796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiNi2As]
_chemical_formula_sum '[Li2 Ni4 As2]'
_cell_volume [1527.2859]
_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 0.0000 1
Ni Ni1 4 0.2203 0.5000 0.5000 1
As As2 2 0.0000 0.5000 0.5000 1
] | 0.006 | 2.246 | 0.007 | 0.6939 |
MP | Na2LiFePCO7 | data_[Na8Li4Fe4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.9101]
_cell_length_b [6.6153]
_cell_length_c [10.3011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Na2LiFePCO7]
_chemical_formula_sum '[Na8 Li4 Fe4 P4 C4 O28]'
_cell_volume [606.9444]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0834 0.4988 0.6198 1
Na Na1 2 0.2617 0.2494 0.3735 1
Na Na2 2 0.7380 0.2494 0.1253 1
Na Na3 2 0.7390 0.2478 0.6259 1
Li Li4 2 0.2733 0.2595 0.8774 1
Li Li5 2 0.9158 0.0079 0.8745 1
Fe Fe6 2 0.3489 0.0022 0.1082 1
Fe Fe7 2 0.6484 0.4989 0.3905 1
P P8 2 0.4113 0.4947 0.6470 1
P P9 2 0.5871 0.0059 0.8500 1
C C10 2 0.0533 0.0019 0.6391 1
C C11 2 0.9468 0.4916 0.8656 1
O O12 2 0.0910 0.4732 0.8602 1
O O13 2 0.0945 0.0000 0.5189 1
O O14 2 0.1544 0.0058 0.7337 1
O O15 2 0.3158 0.3158 0.1068 1
O O16 2 0.3165 0.3082 0.6020 1
O O17 2 0.4308 0.4859 0.7985 1
O O18 2 0.4336 0.0212 0.9156 1
O O19 2 0.5618 0.0014 0.6999 1
O O20 2 0.5653 0.4989 0.5835 1
O O21 2 0.6797 0.1850 0.3926 1
O O22 2 0.6925 0.1879 0.8870 1
O O23 2 0.8633 0.4979 0.2594 1
O O24 2 0.8810 0.4992 0.4768 1
O O25 2 0.9129 0.0006 0.1682 1
] | 3.804 | 0.026 | 0.6054 | 0.0325 |
MP | Na4P2H4CO9 | data_[Na8P4H8C2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [8.5386]
_cell_length_b [8.5386]
_cell_length_c [6.5052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [Na4P2H4CO9]
_chemical_formula_sum '[Na8 P4 H8 C2 O18]'
_cell_volume [474.2859]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0707 0.8187 0.7011 1
Na Na1 4 0.2001 0.4609 0.8629 1
P P2 4 0.0903 0.6686 0.2069 1
H H3 4 0.3105 0.6442 0.5202 1
H H4 4 0.3215 0.4221 0.2891 1
C C5 2 0.0000 0.5000 0.3518 1
O O6 4 0.0111 0.6758 0.9959 1
O O7 4 0.0701 0.8160 0.3372 1
O O8 4 0.2634 0.6112 0.1948 1
O O9 4 0.3129 0.6525 0.6708 1
O O10 2 0.0000 0.5000 0.5440 1
] | 2.122 | 0.135 | 0.4683 | 0.1166 |
MP | Li6PS5I | data_[Li24P4S20I4]
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
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.3530]
_cell_length_b [10.3530]
_cell_length_c [10.3530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Li6PS5I]
_chemical_formula_sum '[Li24 P4 S20 I4]'
_cell_volume [1109.6983]
_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 24 0.0233 0.2500 0.2500 1
P P1 4 0.0000 0.0000 0.5000 1
S S2 16 0.1148 0.1148 0.6148 1
S S3 4 0.2500 0.2500 0.2500 1
I I4 4 0.0000 0.0000 0.0000 1
] | 2.192 | 0.019 | 0.4756 | 0.0254 |
MP | Y4Se3N2 | data_[Y8Se6N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3755]
_cell_length_b [3.9453]
_cell_length_c [10.2891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.3799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y4Se3N2]
_chemical_formula_sum '[Y8 Se6 N4]'
_cell_volume [419.6771]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0580 0.5000 0.8476 1
Y Y1 4 0.2410 0.0000 0.3586 1
Se Se2 4 0.1691 0.0000 0.7751 1
Se Se3 2 0.0000 0.0000 0.0000 1
N N4 4 0.1471 0.5000 0.3628 1
] | 1.394 | 0.0 | 0.3787 | 0.0 |
MP | NaFePCO7 | data_[Na2Fe2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
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 [5.2818]
_cell_length_b [6.4481]
_cell_length_c [9.2121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaFePCO7]
_chemical_formula_sum '[Na2 Fe2 P2 C2 O14]'
_cell_volume [313.5200]
_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 0.2363 0.4732 0.7596 1
Fe Fe1 2 0.2108 0.2656 0.3559 1
P P2 2 0.2768 0.7566 0.4296 1
C C3 2 0.2745 0.2440 0.0822 1
O O4 2 0.0518 0.2480 0.1366 1
O O5 2 0.1314 0.7456 0.5728 1
O O6 2 0.2025 0.9496 0.3382 1
O O7 2 0.2169 0.5649 0.3350 1
O O8 2 0.3091 0.2443 0.9482 1
O O9 2 0.4329 0.2645 0.5299 1
O O10 2 0.4604 0.2416 0.1791 1
] | 0.069 | 0.045 | 0.0484 | 0.0501 |
MP | TlHg3As2Cl3 | data_[Tl4Hg12As8Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.3406]
_cell_length_b [12.6544]
_cell_length_c [12.5820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [TlHg3As2Cl3]
_chemical_formula_sum '[Tl4 Hg12 As8 Cl12]'
_cell_volume [1009.5342]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0173 0.2476 0.7500 1
Hg Hg1 4 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.4499 0.0203 0.2500 1
Hg Hg3 4 0.4577 0.2500 0.0000 1
As As4 8 0.3789 0.0558 0.0506 1
Cl Cl5 4 0.0975 0.7500 0.0000 1
Cl Cl6 4 0.1038 0.5031 0.2500 1
Cl Cl7 4 0.4529 0.7045 0.7500 1
] | 0.891 | 0.0 | 0.2943 | 0.0 |
MP | LiGeTe2 | data_[Li6Ge6Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3428]
_cell_length_b [9.2500]
_cell_length_c [11.4799]
_cell_angle_alpha [75.6931]
_cell_angle_beta [77.1043]
_cell_angle_gamma [70.6242]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiGeTe2]
_chemical_formula_sum '[Li6 Ge6 Te12]'
_cell_volume [704.2056]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0088 0.3468 0.1898 1
Li Li1 2 0.4732 0.3202 0.6787 1
Li Li2 1 0.0000 0.0000 0.5000 1
Li Li3 1 0.5000 0.0000 0.0000 1
Ge Ge4 2 0.0380 0.0398 0.7934 1
Ge Ge5 2 0.0474 0.7416 0.0971 1
Ge Ge6 2 0.0664 0.6107 0.4498 1
Te Te7 2 0.2451 0.3332 0.9276 1
Te Te8 2 0.2494 0.1497 0.5928 1
Te Te9 2 0.2567 0.0124 0.2528 1
Te Te10 2 0.2668 0.6673 0.5802 1
Te Te11 2 0.2743 0.5203 0.2428 1
Te Te12 2 0.3006 0.7992 0.8994 1
] | 0.437 | 0.018 | 0.1875 | 0.0243 |
MP | VOF | data_[V16O16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.6740]
_cell_length_b [6.6939]
_cell_length_c [12.5103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [VOF]
_chemical_formula_sum '[V16 O16 F16]'
_cell_volume [558.9021]
_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
[
V V0 4 0.0004 0.4762 0.7494 1
V V1 4 0.0293 0.0022 0.6249 1
V V2 4 0.0300 0.0171 0.1251 1
V V3 2 0.0000 0.4813 0.0000 1
V V4 2 0.0000 0.5312 0.5000 1
O O5 4 0.0001 0.1887 0.7483 1
O O6 4 0.1816 0.5032 0.3754 1
O O7 4 0.1837 0.5007 0.8746 1
O O8 2 0.0000 0.1965 0.0000 1
O O9 2 0.0000 0.8202 0.5000 1
F F10 4 0.0012 0.7965 0.7509 1
F F11 4 0.2092 0.5027 0.6249 1
F F12 4 0.2106 0.4918 0.1252 1
F F13 2 0.0000 0.2101 0.5000 1
F F14 2 0.0000 0.8026 0.0000 1
] | 1.168 | 0.157 | 0.3439 | 0.1305 |
MP | CsDy2Cu3S5 | data_[Cs4Dy8Cu12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9784]
_cell_length_b [14.0863]
_cell_length_c [16.8866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsDy2Cu3S5]
_chemical_formula_sum '[Cs4 Dy8 Cu12 S20]'
_cell_volume [946.3371]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0648 0.2500 1
Dy Dy1 8 0.0000 0.1922 0.5910 1
Cu Cu2 8 0.0000 0.4163 0.5360 1
Cu Cu3 4 0.0000 0.3429 0.2500 1
S S4 8 0.0000 0.1699 0.0684 1
S S5 8 0.0000 0.4380 0.1071 1
S S6 4 0.0000 0.2293 0.7500 1
] | 1.49 | 0.003 | 0.3923 | 0.0058 |
MP | Nd6S4BrN3 | data_[Nd24S16Br4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5375]
_cell_length_b [4.0292]
_cell_length_c [27.3931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd6S4BrN3]
_chemical_formula_sum '[Nd24 S16 Br4 N12]'
_cell_volume [1273.4330]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0579 0.7500 0.4220 1
Nd Nd1 4 0.0625 0.7500 0.6924 1
Nd Nd2 4 0.0994 0.7500 0.9648 1
Nd Nd3 4 0.1242 0.7500 0.2171 1
Nd Nd4 4 0.2430 0.2500 0.3292 1
Nd Nd5 4 0.2479 0.2500 0.0643 1
S S6 4 0.1369 0.2500 0.7644 1
S S7 4 0.1431 0.2500 0.5064 1
S S8 4 0.1922 0.2500 0.6381 1
S S9 4 0.2075 0.2500 0.8979 1
Br Br10 4 0.0382 0.2500 0.1376 1
N N11 4 0.0607 0.2500 0.3750 1
N N12 4 0.0982 0.2500 0.0139 1
N N13 4 0.1118 0.2500 0.2626 1
] | 1.399 | 0.0 | 0.3794 | 0.0 |
MP | Ba(NaSi2)2 | data_[Ba8Na16Si32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [9.5740]
_cell_length_b [18.0694]
_cell_length_c [8.5911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ba(NaSi2)2]
_chemical_formula_sum '[Ba8 Na16 Si32]'
_cell_volume [1486.2311]
_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 0.0000 0.0000 0.0002 1
Ba Ba1 4 0.2500 0.1666 0.6695 1
Na Na2 8 0.0326 0.7262 0.4979 1
Na Na3 4 0.0000 0.0000 0.4968 1
Na Na4 4 0.2500 0.6292 0.8258 1
Si Si5 8 0.1211 0.1590 0.2969 1
Si Si6 8 0.1221 0.6412 0.1894 1
Si Si7 4 0.2500 0.0454 0.2754 1
Si Si8 4 0.2500 0.1352 0.0616 1
Si Si9 4 0.2500 0.5272 0.2220 1
Si Si10 4 0.2500 0.6191 0.4262 1
] | 1.075 | 0.017 | 0.3282 | 0.0232 |
MP | Li4Ti2Nb3Co3O16 | data_[Li8Ti4Nb6Co6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3854]
_cell_length_b [6.0942]
_cell_length_c [9.8517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti2Nb3Co3O16]
_chemical_formula_sum '[Li8 Ti4 Nb6 Co6 O32]'
_cell_volume [623.4935]
_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 0.0033 0.0000 0.0012 1
Li Li1 2 0.0202 0.0000 0.5146 1
Li Li2 2 0.1664 0.5000 0.0966 1
Li Li3 2 0.3308 0.0000 0.6091 1
Ti Ti4 2 0.1370 0.5000 0.5154 1
Ti Ti5 2 0.3269 0.0000 0.9891 1
Nb Nb6 4 0.4049 0.2468 0.2843 1
Nb Nb7 2 0.3205 0.5000 0.7711 1
Co Co8 4 0.0840 0.2579 0.7914 1
Co Co9 2 0.1877 0.0000 0.2886 1
O O10 4 0.0793 0.2596 0.4069 1
O O11 4 0.2461 0.2828 0.6491 1
O O12 4 0.2676 0.2299 0.1500 1
O O13 4 0.4075 0.2441 0.9058 1
O O14 2 0.0176 0.5000 0.6499 1
O O15 2 0.1702 0.0000 0.9071 1
O O16 2 0.1749 0.5000 0.9003 1
O O17 2 0.3355 0.5000 0.3993 1
O O18 2 0.3489 0.0000 0.4105 1
O O19 2 0.4846 0.0000 0.1714 1
O O20 2 0.4971 0.5000 0.6998 1
O O21 2 0.4983 0.5000 0.1928 1
] | 0.813 | 0.087 | 0.2787 | 0.0835 |
MP | Bi(W2Cl5)3 | data_[Bi4W24Cl60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.0043]
_cell_length_b [12.7153]
_cell_length_c [15.7111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi(W2Cl5)3]
_chemical_formula_sum '[Bi4 W24 Cl60]'
_cell_volume [2452.9577]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.2088 0.6889 0.8064 1
W W1 4 0.1250 0.2256 0.4714 1
W W2 4 0.2387 0.1203 0.0888 1
W W3 4 0.2697 0.1851 0.6535 1
W W4 4 0.2757 0.1792 0.9459 1
W W5 4 0.3062 0.1263 0.5106 1
W W6 4 0.4213 0.2198 0.1275 1
Cl Cl7 4 0.0536 0.6032 0.8170 1
Cl Cl8 4 0.0723 0.6871 0.1419 1
Cl Cl9 4 0.0944 0.2193 0.1081 1
Cl Cl10 4 0.1044 0.0868 0.9170 1
Cl Cl11 4 0.1622 0.0416 0.5388 1
Cl Cl12 4 0.1679 0.1701 0.3408 1
Cl Cl13 4 0.1920 0.5453 0.6388 1
Cl Cl14 4 0.2288 0.6752 0.4279 1
Cl Cl15 4 0.2747 0.0909 0.7997 1
Cl Cl16 4 0.3517 0.5414 0.9546 1
Cl Cl17 4 0.3796 0.1642 0.2592 1
Cl Cl18 4 0.3835 0.6876 0.2705 1
Cl Cl19 4 0.3849 0.0358 0.0619 1
Cl Cl20 4 0.4423 0.0923 0.6850 1
Cl Cl21 4 0.4490 0.2257 0.4887 1
] | 2.207 | 0.001 | 0.4771 | 0.0024 |
MP | Hf2BeZn | data_[Hf4Be2Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Be 1.5700 1.0500 0.5900
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.6387]
_cell_length_b [10.8965]
_cell_length_c [15.5272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf2BeZn]
_chemical_formula_sum '[Hf4 Be2 Zn2]'
_cell_volume [1799.9896]
_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
[
Hf Hf0 4 0.2367 0.0000 0.0000 1
Be Be1 2 0.0000 0.0000 0.0000 1
Zn Zn2 2 0.0000 0.5000 0.5000 1
] | 0.144 | 3.769 | 0.0848 | 0.87 |
MP | Al2NiO4 | data_[Al48Ni24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.9692]
_cell_length_b [5.7679]
_cell_length_c [27.9705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al2NiO4]
_chemical_formula_sum '[Al48 Ni24 O96]'
_cell_volume [1608.3231]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0814 0.2452 0.1039 1
Al Al1 4 0.0834 0.2500 0.6044 1
Al Al2 4 0.2471 0.2523 0.9370 1
Al Al3 4 0.2506 0.2500 0.4380 1
Al Al4 4 0.4164 0.2498 0.7708 1
Al Al5 4 0.4188 0.2480 0.2719 1
Al Al6 2 0.0006 0.0000 0.1858 1
Al Al7 2 0.0055 0.0000 0.4990 1
Al Al8 2 0.1613 0.5000 0.2075 1
Al Al9 2 0.1615 0.5000 0.7098 1
Al Al10 2 0.1657 0.5000 0.0190 1
Al Al11 2 0.1710 0.5000 0.8311 1
Al Al12 2 0.1747 0.5000 0.3336 1
Al Al13 2 0.3258 0.0000 0.0409 1
Al Al14 2 0.3283 0.0000 0.5434 1
Al Al15 2 0.3385 0.0000 0.6654 1
Al Al16 2 0.4932 0.5000 0.8765 1
Al Al17 2 0.4958 0.5000 0.3767 1
Ni Ni18 2 0.0000 0.0000 0.9980 1
Ni Ni19 2 0.0003 0.5000 0.4379 1
Ni Ni20 2 0.1664 0.0000 0.7707 1
Ni Ni21 2 0.1667 0.5000 0.5210 1
Ni Ni22 2 0.1697 0.0000 0.2717 1
Ni Ni23 2 0.3322 0.0000 0.8544 1
Ni Ni24 2 0.3333 0.5000 0.6042 1
Ni Ni25 2 0.3348 0.0000 0.3544 1
Ni Ni26 2 0.3350 0.5000 0.1040 1
Ni Ni27 2 0.3356 0.0000 0.1678 1
Ni Ni28 2 0.4992 0.0000 0.9370 1
Ni Ni29 2 0.4998 0.5000 0.6875 1
O O30 4 0.0725 0.2518 0.7316 1
O O31 4 0.0732 0.2400 0.2289 1
O O32 4 0.0941 0.2478 0.4766 1
O O33 4 0.1000 0.2713 0.9782 1
O O34 4 0.2374 0.2589 0.0621 1
O O35 4 0.2393 0.2483 0.5651 1
O O36 4 0.2604 0.2511 0.8094 1
O O37 4 0.2621 0.2549 0.3105 1
O O38 4 0.4044 0.2531 0.8988 1
O O39 4 0.4066 0.2519 0.3986 1
O O40 4 0.4272 0.2481 0.6430 1
O O41 4 0.4345 0.2682 0.1456 1
O O42 2 0.0023 0.5000 0.5656 1
O O43 2 0.0042 0.5000 0.3104 1
O O44 2 0.0056 0.5000 0.0632 1
O O45 2 0.0082 0.0000 0.5645 1
O O46 2 0.0104 0.0000 0.0677 1
O O47 2 0.1505 0.0000 0.1436 1
O O48 2 0.1580 0.5000 0.1426 1
O O49 2 0.1585 0.5000 0.6439 1
O O50 2 0.1646 0.0000 0.6425 1
O O51 2 0.1659 0.0000 0.8997 1
O O52 2 0.1696 0.0000 0.3989 1
O O53 2 0.1721 0.5000 0.8956 1
O O54 2 0.1758 0.5000 0.3989 1
O O55 2 0.3116 0.5000 0.9761 1
O O56 2 0.3237 0.0000 0.9763 1
O O57 2 0.3254 0.0000 0.4774 1
O O58 2 0.3319 0.5000 0.4763 1
O O59 2 0.3354 0.5000 0.7321 1
O O60 2 0.3411 0.0000 0.7307 1
O O61 2 0.3423 0.5000 0.2295 1
O O62 2 0.3479 0.0000 0.2380 1
O O63 2 0.4915 0.5000 0.8105 1
O O64 2 0.4933 0.5000 0.3105 1
O O65 2 0.4966 0.0000 0.8089 1
] | 3.042 | 0.009 | 0.5515 | 0.014 |
MP | CsVGa(PO5)2 | data_[Cs4V4Ga4P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0947]
_cell_length_b [8.2056]
_cell_length_c [14.4626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsVGa(PO5)2]
_chemical_formula_sum '[Cs4 V4 Ga4 P8 O40]'
_cell_volume [920.2092]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1796 0.0274 0.2954 1
V V1 4 0.2994 0.5477 0.1330 1
Ga Ga2 4 0.2238 0.0398 0.9731 1
P P3 4 0.0033 0.2234 0.5389 1
P P4 4 0.4989 0.6029 0.6492 1
O O5 4 0.0578 0.6187 0.4209 1
O O6 4 0.0950 0.2296 0.9612 1
O O7 4 0.1222 0.1341 0.6259 1
O O8 4 0.1559 0.6153 0.0079 1
O O9 4 0.2181 0.6605 0.2041 1
O O10 4 0.3295 0.5074 0.6005 1
O O11 4 0.3535 0.0389 0.8891 1
O O12 4 0.4290 0.0951 0.5716 1
O O13 4 0.4587 0.0716 0.7418 1
O O14 4 0.4746 0.7136 0.1266 1
] | 0.675 | 0.106 | 0.2486 | 0.0971 |
MP | MnInO3 | data_[Mn6In6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [6.0091]
_cell_length_b [6.0091]
_cell_length_c [11.6549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [MnInO3]
_chemical_formula_sum '[Mn6 In6 O18]'
_cell_volume [364.4709]
_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
[
Mn Mn0 6 0.0000 0.3312 0.2500 1
In In1 4 0.3333 0.6667 0.0187 1
In In2 2 0.0000 0.0000 0.0000 1
O O3 12 0.0250 0.3447 0.4155 1
O O4 4 0.3333 0.6667 0.2272 1
O O5 2 0.0000 0.0000 0.2500 1
] | 0.803 | 0.017 | 0.2766 | 0.0232 |
MP | SeI2 | data_[Se2I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.4604]
_cell_length_b [8.4604]
_cell_length_c [3.9331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [SeI2]
_chemical_formula_sum '[Se2 I4]'
_cell_volume [281.5218]
_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
[
Se Se0 2 0.0000 0.0000 0.0000 1
I I1 4 0.1688 0.8312 0.5000 1
] | 0.908 | 0.0 | 0.2976 | 0.0 |
MP | UNiSn | data_[U4Ni4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3439]
_cell_length_b [6.3439]
_cell_length_c [6.3439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [UNiSn]
_chemical_formula_sum '[U4 Ni4 Sn4]'
_cell_volume [255.3071]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.0000 1
Ni Ni1 4 0.2500 0.2500 0.7500 1
Sn Sn2 4 0.0000 0.0000 0.5000 1
] | 0.013 | 0.129 | 0.013 | 0.1127 |
MP | AgPbBrO | data_[Ag2Pb2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0272]
_cell_length_b [4.0272]
_cell_length_c [14.2419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [AgPbBrO]
_chemical_formula_sum '[Ag2 Pb2 Br2 O2]'
_cell_volume [230.9773]
_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 2 0.0000 0.5000 0.5922 1
Pb Pb1 2 0.0000 0.5000 0.0847 1
Br Br2 2 0.0000 0.5000 0.3858 1
O O3 2 0.0000 0.0000 0.0000 1
] | 0.188 | 0.063 | 0.1034 | 0.0651 |
MP | Cu5Sn(BO5)2 | data_[Cu20Sn4B8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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/c]
_cell_length_a [6.4740]
_cell_length_b [9.6395]
_cell_length_c [12.2868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu5Sn(BO5)2]
_chemical_formula_sum '[Cu20 Sn4 B8 O40]'
_cell_volume [764.3151]
_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
[
Cu Cu0 4 0.0185 0.0012 0.7776 1
Cu Cu1 4 0.2133 0.7352 0.1230 1
Cu Cu2 4 0.2591 0.5154 0.5011 1
Cu Cu3 4 0.4717 0.5172 0.7243 1
Cu Cu4 2 0.0000 0.0000 0.5000 1
Cu Cu5 2 0.5000 0.0000 0.5000 1
Sn Sn6 4 0.2826 0.2366 0.3772 1
B B7 4 0.1863 0.7276 0.8676 1
B B8 4 0.3095 0.2435 0.6301 1
O O9 4 0.0191 0.1043 0.3557 1
O O10 4 0.0828 0.1077 0.9122 1
O O11 4 0.1693 0.6603 0.7666 1
O O12 4 0.1795 0.6555 0.9647 1
O O13 4 0.2177 0.6300 0.3668 1
O O14 4 0.2862 0.1156 0.1299 1
O O15 4 0.3165 0.1693 0.7269 1
O O16 4 0.3196 0.1642 0.5368 1
O O17 4 0.4407 0.6340 0.5938 1
O O18 4 0.4989 0.0865 0.3565 1
] | 0.012 | 0.063 | 0.0122 | 0.0651 |
MP | VO2F3 | data_[V4O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4138]
_cell_length_b [9.8414]
_cell_length_c [7.3022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VO2F3]
_chemical_formula_sum '[V4 O8 F12]'
_cell_volume [372.8987]
_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 0.5000 1
O O2 4 0.1550 0.1367 0.9048 1
O O3 4 0.2232 0.6213 0.4457 1
F F4 4 0.2427 0.0315 0.2654 1
F F5 4 0.2880 0.6132 0.0748 1
F F6 4 0.3785 0.1390 0.6066 1
] | 0.291 | 0.448 | 0.1417 | 0.275 |
MP | NdTiCdSbO7 | data_[Nd4Ti4Cd4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [7.3641]
_cell_length_b [7.3641]
_cell_length_c [10.4672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [NdTiCdSbO7]
_chemical_formula_sum '[Nd4 Ti4 Cd4 Sb4 O28]'
_cell_volume [567.6444]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.2639 0.5000 1
Ti Ti1 4 0.0000 0.2384 0.0000 1
Cd Cd2 4 0.2642 0.5000 0.2500 1
Sb Sb3 4 0.2441 0.5000 0.7500 1
O O4 8 0.0544 0.4448 0.8806 1
O O5 8 0.2359 0.2496 0.6783 1
O O6 4 0.0474 0.0474 0.8750 1
O O7 4 0.2607 0.2607 0.3750 1
O O8 4 0.4485 0.4485 0.8750 1
] | 2.649 | 0.0 | 0.519 | 0.0 |
MP | Hg | data_[Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [6.3043]
_cell_length_b [6.3043]
_cell_length_c [6.3043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Hg]
_chemical_formula_sum '[Hg8]'
_cell_volume [250.5602]
_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
[
Hg Hg0 6 0.0000 0.5000 0.2500 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
] | 0.566 | 0.017 | 0.2223 | 0.0232 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.