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 | Li4TiCo5O12 | data_[Li16Ti4Co20O48]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.8681]
_cell_length_b [8.5375]
_cell_length_c [4.9601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4TiCo5O12]
_chemical_formula_sum '[Li16 Ti4 Co20 O48]'
_cell_volume [838.2048]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1227 0.3286 0.2101 1
Li Li1 8 0.1234 0.1678 0.7178 1
Ti Ti2 4 0.2495 0.5000 0.7469 1
Co Co3 8 0.2500 0.3335 0.2496 1
Co Co4 4 0.0000 0.1646 0.0000 1
Co Co5 4 0.0000 0.3341 0.5000 1
Co Co6 2 0.0000 0.0000 0.5000 1
Co Co7 2 0.0000 0.5000 0.0000 1
O O8 8 0.0499 0.1688 0.3495 1
O O9 8 0.0557 0.3163 0.8753 1
O O10 8 0.1964 0.3284 0.5588 1
O O11 8 0.1973 0.1705 0.0607 1
O O12 4 0.0494 0.5000 0.3401 1
O O13 4 0.0507 0.0000 0.8465 1
O O14 4 0.1967 0.0000 0.5742 1
O O15 4 0.1971 0.5000 0.0729 1
] | 1.124 | 0.048 | 0.3366 | 0.0526 |
MP | CaLaMnSnO6 | data_[Ca2La2Mn2Sn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.6100]
_cell_length_b [5.8558]
_cell_length_c [9.5940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaLaMnSnO6]
_chemical_formula_sum '[Ca2 La2 Mn2 Sn2 O12]'
_cell_volume [257.5517]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.7656 0.1923 0.2527 1
La La1 2 0.2355 0.3041 0.7486 1
Mn Mn2 2 0.4982 0.2478 0.4988 1
Sn Sn3 2 0.9998 0.2466 0.0014 1
O O4 2 0.1590 0.4466 0.4528 1
O O5 2 0.2370 0.0546 0.9470 1
O O6 2 0.3595 0.2780 0.2595 1
O O7 2 0.6470 0.2184 0.7403 1
O O8 2 0.7608 0.4402 0.0541 1
O O9 2 0.8377 0.0544 0.5449 1
] | 0.739 | 0.128 | 0.2629 | 0.112 |
MP | Lu2GeO5 | data_[Lu8Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1607]
_cell_length_b [3.6271]
_cell_length_c [10.9559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Lu2GeO5]
_chemical_formula_sum '[Lu8 Ge4 O20]'
_cell_volume [403.7675]
_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
[
Lu Lu0 4 0.1111 0.2500 0.2245 1
Lu Lu1 4 0.1341 0.2500 0.5608 1
Ge Ge2 4 0.1756 0.2500 0.8846 1
O O3 4 0.0081 0.7500 0.6043 1
O O4 4 0.0082 0.2500 0.8438 1
O O5 4 0.2240 0.2500 0.0454 1
O O6 4 0.2389 0.7500 0.8883 1
O O7 4 0.2408 0.7500 0.2341 1
] | 3.665 | 0.02 | 0.5964 | 0.0264 |
MP | Sr4Li2Ta2Al2N8O | data_[Sr8Li4Ta4Al4N16O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0521]
_cell_length_b [10.0901]
_cell_length_c [10.9635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr4Li2Ta2Al2N8O]
_chemical_formula_sum '[Sr8 Li4 Ta4 Al4 N16 O2]'
_cell_volume [579.0164]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2323 0.5654 0.1970 1
Sr Sr1 4 0.4327 0.2397 0.9306 1
Li Li2 4 0.1900 0.0065 0.9966 1
Ta Ta3 4 0.2268 0.5975 0.7606 1
Al Al4 4 0.1177 0.2442 0.1003 1
N N5 4 0.0096 0.6887 0.5851 1
N N6 4 0.1124 0.6342 0.8962 1
N N7 4 0.1930 0.0900 0.2123 1
N N8 4 0.4300 0.1663 0.6667 1
O O9 2 0.5000 0.0000 0.0000 1
] | 2.581 | 0.006 | 0.5129 | 0.0101 |
MP | Ba2Ti(GeO4)2 | data_[Ba4Ti2Ge4O16]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [8.8484]
_cell_length_b [8.8484]
_cell_length_c [5.4872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Ba2Ti(GeO4)2]
_chemical_formula_sum '[Ba4 Ti2 Ge4 O16]'
_cell_volume [429.6159]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1719 0.6719 0.0155 1
Ti Ti1 2 0.0000 0.0000 0.4536 1
Ge Ge2 4 0.1323 0.3677 0.4915 1
O O3 8 0.0809 0.1985 0.3413 1
O O4 4 0.1281 0.3719 0.8063 1
O O5 2 0.0000 0.0000 0.7636 1
O O6 2 0.0000 0.5000 0.3540 1
] | 3.713 | 0.0 | 0.5995 | 0.0 |
MP | Cd2Sb6S11 | data_[Cd2Sb6S11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.3628]
_cell_length_b [3.8847]
_cell_length_c [13.2698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3717]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cd2Sb6S11]
_chemical_formula_sum '[Cd2 Sb6 S11]'
_cell_volume [481.8045]
_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
[
Cd Cd0 1 0.2810 0.0000 0.1891 1
Cd Cd1 1 0.7485 0.5000 0.7246 1
Sb Sb2 1 0.0760 0.0000 0.5194 1
Sb Sb3 1 0.2460 0.5000 0.7781 1
Sb Sb4 1 0.4450 0.5000 0.4929 1
Sb Sb5 1 0.5554 0.0000 0.0024 1
Sb Sb6 1 0.7352 0.0000 0.2951 1
Sb Sb7 1 0.9438 0.5000 0.0215 1
S S8 1 0.0005 0.0000 0.1556 1
S S9 1 0.0241 0.5000 0.6664 1
S S10 1 0.1755 0.0000 0.8887 1
S S11 1 0.1896 0.5000 0.4056 1
S S12 1 0.3217 0.0000 0.6061 1
S S13 1 0.3448 0.5000 0.0743 1
S S14 1 0.4722 0.0000 0.3436 1
S S15 1 0.6541 0.0000 0.6224 1
S S16 1 0.6930 0.5000 0.1023 1
S S17 1 0.7809 0.0000 0.8947 1
S S18 1 0.8057 0.5000 0.4093 1
] | 0.365 | 0.133 | 0.1659 | 0.1153 |
MP | LiY(WO4)2 | data_[Li2Y2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0995]
_cell_length_b [5.9423]
_cell_length_c [11.0381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiY(WO4)2]
_chemical_formula_sum '[Li2 Y2 W4 O16]'
_cell_volume [306.1422]
_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 0.5000 0.2512 0.2500 1
Y Y1 2 0.0000 0.3215 0.7500 1
W W2 4 0.2358 0.1731 0.4870 1
O O3 4 0.1528 0.0839 0.1117 1
O O4 4 0.2094 0.3719 0.6081 1
O O5 4 0.2702 0.3650 0.3648 1
O O6 4 0.3507 0.1114 0.9033 1
] | 3.777 | 0.0 | 0.6037 | 0.0 |
MP | Ca2VFe4BiO12 | data_[Ca8V4Fe16Bi4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.9255]
_cell_length_b [10.9416]
_cell_length_c [10.9589]
_cell_angle_alpha [109.6226]
_cell_angle_beta [109.3520]
_cell_angle_gamma [109.3363]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2VFe4BiO12]
_chemical_formula_sum '[Ca8 V4 Fe16 Bi4 O48]'
_cell_volume [1009.7534]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1244 0.8755 0.7526 1
Ca Ca1 2 0.2501 0.1244 0.3726 1
Ca Ca2 2 0.2510 0.6245 0.8758 1
Ca Ca3 2 0.3783 0.7544 0.6259 1
V V4 1 0.0000 0.0000 0.5000 1
V V5 1 0.0000 0.5000 0.5000 1
V V6 1 0.5000 0.0000 0.0000 1
V V7 1 0.5000 0.5000 0.5000 1
Fe Fe8 2 0.1250 0.7488 0.3770 1
Fe Fe9 2 0.1252 0.3717 0.2522 1
Fe Fe10 2 0.2488 0.3742 0.6250 1
Fe Fe11 2 0.2538 0.8770 0.1286 1
Fe Fe12 2 0.3724 0.1222 0.7508 1
Fe Fe13 2 0.3771 0.2498 0.1280 1
Fe Fe14 1 0.0000 0.0000 0.0000 1
Fe Fe15 1 0.0000 0.5000 0.0000 1
Fe Fe16 1 0.5000 0.0000 0.5000 1
Fe Fe17 1 0.5000 0.5000 0.0000 1
Bi Bi18 2 0.1224 0.2510 0.8818 1
Bi Bi19 2 0.3726 0.6347 0.2475 1
O O20 2 0.0182 0.6121 0.6891 1
O O21 2 0.0215 0.4015 0.8210 1
O O22 2 0.0793 0.9062 0.3908 1
O O23 2 0.0801 0.1771 0.2051 1
O O24 2 0.0941 0.9141 0.1207 1
O O25 2 0.0960 0.1716 0.4853 1
O O26 2 0.1131 0.6895 0.5195 1
O O27 2 0.1183 0.4132 0.0946 1
O O28 2 0.1697 0.0741 0.6892 1
O O29 2 0.1804 0.0978 0.9772 1
O O30 2 0.1880 0.5161 0.6102 1
O O31 2 0.2078 0.6775 0.0847 1
O O32 2 0.2986 0.4207 0.8210 1
O O33 2 0.3132 0.8890 0.9841 1
O O34 2 0.3208 0.7936 0.4172 1
O O35 2 0.3279 0.5159 0.4065 1
O O36 2 0.3775 0.4005 0.0797 1
O O37 2 0.3846 0.9804 0.8106 1
O O38 2 0.4038 0.3880 0.5764 1
O O39 2 0.4049 0.0274 0.3235 1
O O40 2 0.4178 0.1209 0.5986 1
O O41 2 0.4256 0.3124 0.3302 1
O O42 2 0.4767 0.6798 0.0993 1
O O43 2 0.4806 0.8097 0.8856 1
] | 1.096 | 0.088 | 0.3318 | 0.0842 |
MP | Al2P3H12(NO4)3 | data_[Al8P12H48N12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
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 [C2/c]
_cell_length_a [13.4210]
_cell_length_b [10.3916]
_cell_length_c [8.9579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Al2P3H12(NO4)3]
_chemical_formula_sum '[Al8 P12 H48 N12 O48]'
_cell_volume [1163.5733]
_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
[
Al Al0 8 0.1683 0.0781 0.0835 1
P P1 8 0.2058 0.3765 0.1563 1
P P2 4 0.0000 0.0061 0.2500 1
H H3 8 0.0274 0.3242 0.4305 1
H H4 8 0.0470 0.4640 0.7091 1
H H5 8 0.0475 0.3452 0.8426 1
H H6 8 0.1161 0.2403 0.3739 1
H H7 8 0.1329 0.2392 0.5677 1
H H8 8 0.1559 0.3774 0.4851 1
N N9 8 0.1086 0.2957 0.4659 1
N N10 4 0.0000 0.4013 0.7500 1
O O11 8 0.0564 0.0838 0.8950 1
O O12 8 0.0795 0.0957 0.2108 1
O O13 8 0.0894 0.4046 0.1352 1
O O14 8 0.2156 0.0756 0.6778 1
O O15 8 0.2292 0.4444 0.0184 1
O O16 8 0.2292 0.2300 0.1609 1
] | 4.822 | 0.012 | 0.6641 | 0.0176 |
MP | Bi(PO3)4 | data_[Bi4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.5211]
_cell_length_b [8.3068]
_cell_length_c [10.0700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Bi(PO3)4]
_chemical_formula_sum '[Bi4 P16 O48]'
_cell_volume [1131.0324]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0000 0.3641 0.7500 1
P P1 8 0.1368 0.1694 0.5024 1
P P2 8 0.1608 0.4650 0.0080 1
O O3 8 0.0626 0.1735 0.6165 1
O O4 8 0.0822 0.4437 0.1141 1
O O5 8 0.1058 0.0913 0.3769 1
O O6 8 0.1430 0.3764 0.8784 1
O O7 8 0.1776 0.3494 0.4756 1
O O8 8 0.2353 0.0883 0.5677 1
] | 0.127 | 0.06 | 0.0772 | 0.0626 |
MP | Al2PH3O7 | data_[Al8P4H12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [13.2734]
_cell_length_b [8.1283]
_cell_length_c [5.1607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2617]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2PH3O7]
_chemical_formula_sum '[Al8 P4 H12 O28]'
_cell_volume [515.2891]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.1990 0.0000 1
Al Al1 4 0.1894 0.0000 0.9809 1
P P2 4 0.1475 0.5000 0.3717 1
H H3 8 0.1114 0.2530 0.7014 1
H H4 4 0.1260 0.0000 0.3975 1
O O5 8 0.0784 0.3432 0.2833 1
O O6 8 0.1079 0.1800 0.8478 1
O O7 4 0.0848 0.0000 0.1956 1
O O8 4 0.1961 0.5000 0.6966 1
O O9 4 0.2422 0.5000 0.2666 1
] | 5.245 | 0.009 | 0.6851 | 0.014 |
MP | Li5BiO4 | data_[Li40Bi8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.3272]
_cell_length_b [9.7016]
_cell_length_c [9.9582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li5BiO4]
_chemical_formula_sum '[Li40 Bi8 O32]'
_cell_volume [901.1121]
_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 0.1153 0.5818 0.1413 1
Li Li1 8 0.1197 0.1351 0.8494 1
Li Li2 8 0.1249 0.6451 0.9050 1
Li Li3 8 0.1362 0.6556 0.6458 1
Li Li4 8 0.1702 0.1107 0.4139 1
Bi Bi5 8 0.0765 0.1481 0.1423 1
O O6 8 0.0004 0.7252 0.0501 1
O O7 8 0.0223 0.5399 0.7667 1
O O8 8 0.2241 0.0335 0.0118 1
O O9 8 0.2408 0.7239 0.2670 1
] | 2.515 | 0.047 | 0.5069 | 0.0518 |
MP | ZnH2(CO2)2 | data_[Zn12H24C24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.7988]
_cell_length_b [13.8057]
_cell_length_c [12.7564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7001]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [ZnH2(CO2)2]
_chemical_formula_sum '[Zn12 H24 C24 O48]'
_cell_volume [1344.9161]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0123 0.7459 0.4149 1
Zn Zn1 2 0.0906 0.4955 0.9249 1
Zn Zn2 2 0.1972 0.1178 0.0007 1
Zn Zn3 2 0.2714 0.2620 0.4255 1
Zn Zn4 2 0.3666 0.8763 0.4771 1
Zn Zn5 2 0.5000 0.0115 0.8978 1
H H6 2 0.0496 0.1302 0.2870 1
H H7 2 0.0603 0.0217 0.5370 1
H H8 2 0.1221 0.8254 0.9523 1
H H9 2 0.1461 0.7070 0.1572 1
H H10 2 0.2075 0.8792 0.6996 1
H H11 2 0.2346 0.9275 0.2294 1
H H12 2 0.2625 0.4137 0.7005 1
H H13 2 0.2698 0.4210 0.2493 1
H H14 2 0.3212 0.1378 0.7105 1
H H15 2 0.4188 0.2992 0.0897 1
H H16 2 0.4507 0.5855 0.5012 1
H H17 2 0.4722 0.6209 0.7984 1
C C18 2 0.1066 0.8431 0.6388 1
C C19 2 0.1245 0.8909 0.2555 1
C C20 2 0.1537 0.1411 0.2411 1
C C21 2 0.1548 0.0627 0.5002 1
C C22 2 0.1967 0.8938 0.9568 1
C C23 2 0.1980 0.6483 0.1141 1
C C24 2 0.2245 0.1415 0.7630 1
C C25 2 0.2966 0.3262 0.0387 1
C C26 2 0.3187 0.3872 0.6330 1
C C27 2 0.3751 0.6523 0.4777 1
C C28 2 0.4035 0.4243 0.2990 1
C C29 2 0.4189 0.5877 0.8640 1
O O30 2 0.0289 0.4003 0.7983 1
O O31 2 0.0390 0.3249 0.3375 1
O O32 2 0.0820 0.1848 0.7329 1
O O33 2 0.0857 0.6061 0.0406 1
O O34 2 0.1284 0.0993 0.1496 1
O O35 2 0.1286 0.1545 0.4911 1
O O36 2 0.1377 0.9644 0.0041 1
O O37 2 0.1510 0.8236 0.5493 1
O O38 2 0.1642 0.8403 0.3416 1
O O39 2 0.1805 0.2678 0.9944 1
O O40 2 0.2137 0.6443 0.4422 1
O O41 2 0.2221 0.3280 0.5685 1
O O42 2 0.2610 0.5626 0.8437 1
O O43 2 0.2693 0.0989 0.8541 1
O O44 2 0.2774 0.0199 0.4687 1
O O45 2 0.2841 0.4189 0.0291 1
O O46 2 0.2864 0.1919 0.2805 1
O O47 2 0.3305 0.8957 0.9155 1
O O48 2 0.3578 0.6277 0.1407 1
O O49 2 0.4213 0.3861 0.3926 1
O O50 2 0.4640 0.7319 0.4899 1
O O51 2 0.4682 0.4170 0.6257 1
O O52 2 0.4729 0.0786 0.0458 1
O O53 2 0.4746 0.9632 0.7365 1
] | 4.41 | 0.122 | 0.6418 | 0.108 |
MP | Co2As2O7 | data_[Co10As10O35]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4077]
_cell_length_b [7.8046]
_cell_length_c [16.2929]
_cell_angle_alpha [82.9452]
_cell_angle_beta [88.7154]
_cell_angle_gamma [85.3509]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co2As2O7]
_chemical_formula_sum '[Co10 As10 O35]'
_cell_volume [680.1414]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0054 0.9679 0.3384 1
Co Co1 2 0.1625 0.5934 0.1333 1
Co Co2 2 0.2255 0.6089 0.4615 1
Co Co3 2 0.3802 0.1786 0.9366 1
Co Co4 2 0.4055 0.2577 0.2614 1
As As5 2 0.1181 0.0324 0.1301 1
As As6 2 0.1185 0.6099 0.6718 1
As As7 2 0.2906 0.1783 0.4738 1
As As8 2 0.3036 0.6203 0.9238 1
As As9 2 0.4922 0.2633 0.7237 1
O O10 2 0.0425 0.1626 0.5398 1
O O11 2 0.0563 0.1350 0.8834 1
O O12 2 0.0564 0.5420 0.5783 1
O O13 2 0.0846 0.7761 0.8762 1
O O14 2 0.1034 0.4413 0.2542 1
O O15 2 0.1570 0.4330 0.9237 1
O O16 2 0.2190 0.0471 0.2285 1
O O17 2 0.2199 0.1572 0.3729 1
O O18 2 0.2517 0.1469 0.7157 1
O O19 2 0.2521 0.8029 0.6763 1
O O20 2 0.2707 0.7522 0.3480 1
O O21 2 0.3517 0.0512 0.0574 1
O O22 2 0.3570 0.6674 0.0213 1
O O23 2 0.4026 0.4914 0.7054 1
O O24 2 0.4152 0.7415 0.1750 1
O O25 2 0.4424 0.3712 0.1408 1
O O26 2 0.4480 0.3572 0.4784 1
O O27 1 0.5000 0.0000 0.5000 1
] | 1.75 | 0.016 | 0.4261 | 0.0221 |
MP | K3Fe3P4H2O17 | data_[K12Fe12P16H8O68]
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
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 [Pnna]
_cell_length_a [10.9141]
_cell_length_b [21.0430]
_cell_length_c [6.6313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [K3Fe3P4H2O17]
_chemical_formula_sum '[K12 Fe12 P16 H8 O68]'
_cell_volume [1522.9839]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0115 0.0956 0.1418 1
K K1 4 0.2500 0.0000 0.6863 1
Fe Fe2 8 0.2485 0.6625 0.0006 1
Fe Fe3 4 0.0020 0.2500 0.7500 1
P P4 8 0.0006 0.5975 0.1485 1
P P5 8 0.2474 0.7050 0.4998 1
H H6 8 0.1806 0.5133 0.3223 1
O O7 8 0.0010 0.6577 0.2853 1
O O8 8 0.0034 0.5365 0.2715 1
O O9 8 0.1139 0.6011 0.0038 1
O O10 8 0.1175 0.1006 0.5142 1
O O11 8 0.1391 0.7455 0.0354 1
O O12 8 0.1445 0.2456 0.5390 1
O O13 8 0.2224 0.6628 0.6838 1
O O14 8 0.2257 0.1654 0.1896 1
O O15 4 0.2500 0.0000 0.0931 1
] | 2.25 | 0.0 | 0.4815 | 0.0 |
MP | NaNdTiNbO6F | data_[Na4Nd4Ti4Nb4O24F4]
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
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2272]
_cell_length_b [7.5984]
_cell_length_c [10.3424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NaNdTiNbO6F]
_chemical_formula_sum '[Na4 Nd4 Ti4 Nb4 O24 F4]'
_cell_volume [567.9522]
_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 0.2500 0.2500 0.2500 1
Nd Nd1 4 0.0000 0.0000 0.0000 1
Ti Ti2 4 0.2500 0.2500 0.7500 1
Nb Nb3 4 0.0000 0.0000 0.5000 1
O O4 16 0.2055 0.0598 0.6230 1
O O5 4 0.0000 0.2500 0.4335 1
O O6 4 0.0000 0.2500 0.8287 1
F F7 4 0.0000 0.2500 0.1275 1
] | 2.768 | 0.043 | 0.5292 | 0.0483 |
MP | TaMn2Si | data_[Ta2Mn4Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.3794]
_cell_length_b [10.2028]
_cell_length_c [14.4874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TaMn2Si]
_chemical_formula_sum '[Ta2 Mn4 Si2]'
_cell_volume [1386.3926]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.5000 0.5000 1
Mn Mn1 4 0.2476 0.5000 0.5000 1
Si Si2 2 0.0000 0.0000 0.0000 1
] | 0.231 | 3.521 | 0.1201 | 0.8461 |
MP | Zn4CoSe5 | data_[Zn8Co2Se10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.3646]
_cell_length_b [4.0472]
_cell_length_c [9.8728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zn4CoSe5]
_chemical_formula_sum '[Zn8 Co2 Se10]'
_cell_volume [465.0683]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0992 0.5000 0.3976 1
Zn Zn1 2 0.2019 0.0000 0.8013 1
Zn Zn2 2 0.2990 0.5000 0.1983 1
Zn Zn3 2 0.4006 0.0000 0.6036 1
Co Co4 2 0.0001 0.0000 0.0006 1
Se Se5 2 0.1007 0.5000 0.6498 1
Se Se6 2 0.1951 0.0000 0.0483 1
Se Se7 2 0.3003 0.5000 0.4501 1
Se Se8 2 0.4044 0.0000 0.8572 1
Se Se9 2 0.4987 0.5000 0.2431 1
] | 0.031 | 0.072 | 0.0259 | 0.0722 |
MP | Ni2GeO4 | data_[Ni16Ge8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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 [8.3131]
_cell_length_b [8.3131]
_cell_length_c [8.3131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ni2GeO4]
_chemical_formula_sum '[Ni16 Ge8 O32]'
_cell_volume [574.5024]
_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
[
Ni Ni0 16 0.1250 0.1250 0.1250 1
Ge Ge1 8 0.0000 0.0000 0.5000 1
O O2 32 0.1250 0.1250 0.8750 1
] | 2.136 | 0.0 | 0.4698 | 0.0 |
MP | Li6NbCr3(PO4)6 | data_[Li6Nb1Cr3P6O24]
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
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 [P1]
_cell_length_a [8.6263]
_cell_length_b [8.6330]
_cell_length_c [8.7471]
_cell_angle_alpha [61.2916]
_cell_angle_beta [62.1524]
_cell_angle_gamma [62.0220]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6NbCr3(PO4)6]
_chemical_formula_sum '[Li6 Nb1 Cr3 P6 O24]'
_cell_volume [479.3447]
_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 0.1614 0.6985 0.3540 1
Li Li1 1 0.3486 0.1698 0.6988 1
Li Li2 1 0.4906 0.5245 0.5102 1
Li Li3 1 0.7059 0.3504 0.1627 1
Li Li4 1 0.8524 0.2546 0.6410 1
Li Li5 1 0.9916 0.9718 0.9968 1
Nb Nb6 1 0.1491 0.1459 0.1490 1
Cr Cr7 1 0.3515 0.3486 0.3447 1
Cr Cr8 1 0.6397 0.6415 0.6462 1
Cr Cr9 1 0.8525 0.8579 0.8613 1
P P10 1 0.0351 0.4637 0.7516 1
P P11 1 0.2509 0.9443 0.5634 1
P P12 1 0.4614 0.7477 0.0379 1
P P13 1 0.5644 0.2516 0.9440 1
P P14 1 0.7492 0.0417 0.4682 1
P P15 1 0.9411 0.5609 0.2553 1
O O16 1 0.0717 0.2689 0.9110 1
O O17 1 0.0845 0.9343 0.7415 1
O O18 1 0.0981 0.5346 0.3113 1
O O19 1 0.1928 0.9896 0.3964 1
O O20 1 0.2222 0.4532 0.5948 1
O O21 1 0.2652 0.9038 0.0750 1
O O22 1 0.3042 0.1058 0.5330 1
O O23 1 0.3977 0.1895 0.9951 1
O O24 1 0.4092 0.7592 0.5720 1
O O25 1 0.4432 0.5820 0.2234 1
O O26 1 0.4865 0.7074 0.8749 1
O O27 1 0.5497 0.3081 0.0903 1
O O28 1 0.5717 0.4067 0.7528 1
O O29 1 0.5852 0.2256 0.4427 1
O O30 1 0.6151 0.8088 0.0081 1
O O31 1 0.7125 0.8695 0.5053 1
O O32 1 0.7531 0.0956 0.9130 1
O O33 1 0.7618 0.5508 0.4220 1
O O34 1 0.8057 0.0269 0.6189 1
O O35 1 0.8799 0.4709 0.7040 1
O O36 1 0.9064 0.0714 0.2753 1
O O37 1 0.9150 0.7466 0.0969 1
O O38 1 0.9834 0.6245 0.8107 1
O O39 1 0.9908 0.3931 0.1955 1
] | 0.265 | 0.078 | 0.1326 | 0.0768 |
MP | Na2Zn(HO)4 | data_[Na8Zn4H16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0938]
_cell_length_b [6.6316]
_cell_length_c [11.4720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.8113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Zn(HO)4]
_chemical_formula_sum '[Na8 Zn4 H16 O16]'
_cell_volume [466.0452]
_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 0.0162 0.7491 0.5079 1
Na Na1 4 0.4862 0.0623 0.2121 1
Zn Zn2 4 0.3135 0.2481 0.8612 1
H H3 4 0.0589 0.5361 0.2224 1
H H4 4 0.2262 0.5930 0.7585 1
H H5 4 0.2929 0.6897 0.4627 1
H H6 4 0.3085 0.0454 0.5250 1
O O7 4 0.1716 0.0324 0.2007 1
O O8 4 0.1807 0.0006 0.7288 1
O O9 4 0.3030 0.1936 0.5234 1
O O10 4 0.3783 0.7456 0.5660 1
] | 3.082 | 0.0 | 0.5546 | 0.0 |
MP | Li3VSi4(HO6)2 | data_[Li6V2Si8H4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5427]
_cell_length_b [8.2502]
_cell_length_c [9.1157]
_cell_angle_alpha [63.9212]
_cell_angle_beta [85.1536]
_cell_angle_gamma [89.2467]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3VSi4(HO6)2]
_chemical_formula_sum '[Li6 V2 Si8 H4 O24]'
_cell_volume [507.5041]
_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 0.1664 0.7359 0.1048 1
Li Li1 2 0.3196 0.8728 0.3904 1
Li Li2 2 0.3402 0.3618 0.8687 1
V V3 1 0.0000 0.5000 0.0000 1
V V4 1 0.5000 0.0000 0.0000 1
Si Si5 2 0.1107 0.0773 0.1563 1
Si Si6 2 0.2272 0.3019 0.3180 1
Si Si7 2 0.2694 0.1090 0.6885 1
Si Si8 2 0.4000 0.7414 0.8208 1
H H9 2 0.1161 0.6044 0.6253 1
H H10 2 0.1938 0.5471 0.4904 1
O O11 2 0.0809 0.0304 0.7978 1
O O12 2 0.0936 0.2668 0.9978 1
O O13 2 0.0998 0.4660 0.2190 1
O O14 2 0.1664 0.1087 0.3175 1
O O15 2 0.2007 0.6423 0.5266 1
O O16 2 0.2234 0.2686 0.5096 1
O O17 2 0.2322 0.6035 0.8719 1
O O18 2 0.2611 0.9405 0.1426 1
O O19 2 0.3682 0.9406 0.6603 1
O O20 2 0.3967 0.1825 0.7797 1
O O21 2 0.4350 0.3517 0.2419 1
O O22 2 0.4522 0.7774 0.9738 1
] | 2.336 | 0.034 | 0.49 | 0.0402 |
MP | Rb2MoSeO6 | data_[Rb8Mo4Se4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9326]
_cell_length_b [6.3561]
_cell_length_c [14.8365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2MoSeO6]
_chemical_formula_sum '[Rb8 Mo4 Se4 O24]'
_cell_volume [748.0710]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1227 0.7500 0.4641 1
Rb Rb1 4 0.1557 0.7500 0.1973 1
Mo Mo2 4 0.1012 0.7500 0.7326 1
Se Se3 4 0.0822 0.7500 0.9366 1
O O4 8 0.0503 0.5265 0.6664 1
O O5 8 0.1107 0.5496 0.8562 1
O O6 4 0.1698 0.2500 0.2237 1
O O7 4 0.2440 0.2500 0.5013 1
] | 3.127 | 0.0 | 0.5581 | 0.0 |
MP | Ba4SrHf5O15 | data_[Ba12Sr3Hf15O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9353]
_cell_length_b [5.9353]
_cell_length_c [36.3340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba4SrHf5O15]
_chemical_formula_sum '[Ba12 Sr3 Hf15 O45]'
_cell_volume [1108.4817]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.1002 1
Ba Ba1 6 0.0000 0.0000 0.3000 1
Sr Sr2 3 -0.0000 -0.0000 0.5000 1
Hf Hf3 6 0.0000 0.0000 0.1998 1
Hf Hf4 6 0.0000 0.0000 0.4003 1
Hf Hf5 3 0.0000 0.0000 0.0000 1
O O6 18 0.0002 0.5001 0.3000 1
O O7 18 0.0018 0.5009 0.1005 1
O O8 9 0.0000 0.5000 0.5000 1
] | 3.593 | 0.008 | 0.5915 | 0.0128 |
MP | AsH6NO4 | data_[As4H24N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
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 [I-42d]
_cell_length_a [7.6325]
_cell_length_b [7.6325]
_cell_length_c [8.0103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [AsH6NO4]
_chemical_formula_sum '[As4 H24 N4 O16]'
_cell_volume [466.6439]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.0000 0.0000 0.0000 1
H H1 16 0.0155 0.6114 0.8230 1
H H2 8 0.1572 0.2500 0.1250 1
N N3 4 0.0000 0.0000 0.5000 1
O O4 16 0.0913 0.6644 0.3693 1
] | 4.151 | 0.038 | 0.6269 | 0.0438 |
MP | MgSeO4 | data_[Mg4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.5035]
_cell_length_b [8.3493]
_cell_length_c [6.6707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MgSeO4]
_chemical_formula_sum '[Mg4 Se4 O16]'
_cell_volume [306.5233]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.0000 0.3494 0.2500 1
O O2 8 0.0000 0.2425 0.0421 1
O O3 8 0.2487 0.4695 0.2500 1
] | 2.869 | 0.0 | 0.5377 | 0.0 |
MP | VRhO4 | data_[V4Rh4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [6.5721]
_cell_length_b [6.5721]
_cell_length_c [5.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [VRhO4]
_chemical_formula_sum '[V4 Rh4 O16]'
_cell_volume [254.7473]
_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 0.0000 0.0000 0.7589 1
Rh Rh1 4 0.0000 0.0000 0.2466 1
O O2 8 0.0000 0.3004 0.2303 1
O O3 8 0.0000 0.3078 0.7670 1
] | 0.209 | 0.065 | 0.1117 | 0.0667 |
MP | NbTl3Se4 | data_[Nb2Tl6Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.0764]
_cell_length_b [8.0764]
_cell_length_c [8.0764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [NbTl3Se4]
_chemical_formula_sum '[Nb2 Tl6 Se8]'
_cell_volume [526.8054]
_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
[
Nb Nb0 2 0.0000 0.0000 0.0000 1
Tl Tl1 6 0.0000 0.0000 0.5000 1
Se Se2 8 0.1733 0.1733 0.8267 1
] | 2.104 | 0.0 | 0.4664 | 0.0 |
MP | MoPCl5O3 | data_[Mo8P8Cl40O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9001]
_cell_length_b [15.4934]
_cell_length_c [16.7029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoPCl5O3]
_chemical_formula_sum '[Mo8 P8 Cl40 O24]'
_cell_volume [2070.7287]
_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
[
Mo Mo0 4 0.0162 0.0546 0.2555 1
Mo Mo1 4 0.0412 0.1962 0.7608 1
P P2 4 0.3631 0.6721 0.9454 1
P P3 4 0.4565 0.5654 0.3319 1
Cl Cl4 4 0.0039 0.5694 0.3881 1
Cl Cl5 4 0.0537 0.5781 0.1261 1
Cl Cl6 4 0.0802 0.6741 0.6418 1
Cl Cl7 4 0.0840 0.1783 0.6324 1
Cl Cl8 4 0.3321 0.5706 0.0095 1
Cl Cl9 4 0.3452 0.7260 0.5132 1
Cl Cl10 4 0.3616 0.0676 0.0443 1
Cl Cl11 4 0.3982 0.1681 0.5333 1
Cl Cl12 4 0.4967 0.1647 0.2296 1
Cl Cl13 4 0.4990 0.5394 0.7236 1
O O14 4 0.0106 0.6911 0.2562 1
O O15 4 0.0256 0.0594 0.7533 1
O O16 4 0.2281 0.0566 0.3144 1
O O17 4 0.2458 0.1995 0.8366 1
O O18 4 0.2489 0.6743 0.8489 1
O O19 4 0.2886 0.5674 0.3299 1
] | 2.374 | 0.162 | 0.4937 | 0.1336 |
MP | TiTl2(GeO3)3 | data_[Ti2Tl4Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.1026]
_cell_length_b [7.1026]
_cell_length_c [10.4847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [TiTl2(GeO3)3]
_chemical_formula_sum '[Ti2 Tl4 Ge6 O18]'
_cell_volume [458.0615]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Tl Tl1 4 0.3333 0.6667 0.4425 1
Ge Ge2 6 0.1255 0.3675 0.7500 1
O O3 12 0.0082 0.2329 0.6075 1
O O4 6 0.0643 0.5863 0.7500 1
] | 2.655 | 0.023 | 0.5195 | 0.0295 |
MP | La4S3NCl3 | data_[La8S6N2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.4753]
_cell_length_b [9.4753]
_cell_length_c [7.0324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [La4S3NCl3]
_chemical_formula_sum '[La8 S6 N2 Cl6]'
_cell_volume [546.7947]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.2014 0.4027 0.2507 1
La La1 2 0.3333 0.6667 0.7108 1
S S2 6 0.0635 0.5317 0.9717 1
N N3 2 0.3333 0.6667 0.3655 1
Cl Cl4 6 0.1319 0.2638 0.6421 1
] | 2.917 | 0.0 | 0.5416 | 0.0 |
MP | Mg2H6Ru | data_[Mg8H24Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6422]
_cell_length_b [6.6422]
_cell_length_c [6.6422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mg2H6Ru]
_chemical_formula_sum '[Mg8 H24 Ru4]'
_cell_volume [293.0519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.2500 0.2500 0.2500 1
H H1 24 0.0000 0.0000 0.2532 1
Ru Ru2 4 0.0000 0.0000 0.0000 1
] | 3.068 | 0.0 | 0.5536 | 0.0 |
MP | ZrNCl | data_[Zr6N6Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6466]
_cell_length_b [3.6466]
_cell_length_c [28.6941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZrNCl]
_chemical_formula_sum '[Zr6 N6 Cl6]'
_cell_volume [330.4465]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 6 0.0000 0.0000 0.1207 1
N N1 6 0.0000 0.0000 0.1969 1
Cl Cl2 6 0.0000 0.0000 0.3907 1
] | 1.723 | 0.0 | 0.4227 | 0.0 |
MP | TiZn(BiO3)2 | data_[Ti2Zn2Bi4O12]
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
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.4458]
_cell_length_b [5.3865]
_cell_length_c [9.9623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiZn(BiO3)2]
_chemical_formula_sum '[Ti2 Zn2 Bi4 O12]'
_cell_volume [292.0593]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.4884 0.0000 0.2350 1
Zn Zn1 2 0.4793 0.0000 0.7203 1
Bi Bi2 2 0.0596 0.0000 0.4513 1
Bi Bi3 2 0.4908 0.5000 0.9200 1
O O4 4 0.2226 0.2419 0.2939 1
O O5 4 0.2315 0.2498 0.8008 1
O O6 2 0.4441 0.0000 0.5214 1
O O7 2 0.4866 0.0000 0.0635 1
] | 1.349 | 0.045 | 0.3721 | 0.0501 |
MP | RbHgC3(NO)3 | data_[Rb4Hg4C12N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
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 [Pnma]
_cell_length_a [10.7415]
_cell_length_b [4.1983]
_cell_length_c [18.4061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbHgC3(NO)3]
_chemical_formula_sum '[Rb4 Hg4 C12 N12 O12]'
_cell_volume [830.0412]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0703 0.2500 0.8423 1
Hg Hg1 4 0.1487 0.2500 0.4603 1
C C2 4 0.1001 0.2500 0.6214 1
C C3 4 0.1369 0.2500 0.0288 1
C C4 4 0.1428 0.2500 0.2945 1
N N5 4 0.0517 0.2500 0.5619 1
N N6 4 0.2070 0.2500 0.3485 1
N N7 4 0.2271 0.2500 0.9897 1
O O8 4 0.0450 0.2500 0.0671 1
O O9 4 0.0863 0.2500 0.2381 1
O O10 4 0.1397 0.2500 0.6824 1
] | 3.281 | 0.079 | 0.5696 | 0.0775 |
MP | K3Na(WO4)2 | data_[K12Na4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7846]
_cell_length_b [6.1737]
_cell_length_c [15.6270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Na(WO4)2]
_chemical_formula_sum '[K12 Na4 W8 O32]'
_cell_volume [1040.4371]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1714 0.4765 0.5888 1
K K1 4 0.0000 0.0615 0.2500 1
Na Na2 4 0.0000 0.0000 0.0000 1
W W3 8 0.1607 0.4773 0.8637 1
O O4 8 0.0795 0.2238 0.8772 1
O O5 8 0.0796 0.3164 0.4234 1
O O6 8 0.1683 0.4380 0.2540 1
O O7 8 0.1862 0.0444 0.0894 1
] | 4.784 | 0.008 | 0.6621 | 0.0128 |
MP | Rb2Sn4S9 | data_[Rb16Sn32S72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [12.0175]
_cell_length_b [12.0406]
_cell_length_c [27.1133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Rb2Sn4S9]
_chemical_formula_sum '[Rb16 Sn32 S72]'
_cell_volume [3923.2281]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0331 0.2993 0.0143 1
Rb Rb1 4 0.0524 0.1984 0.7114 1
Rb Rb2 4 0.0567 0.2285 0.2334 1
Rb Rb3 4 0.0581 0.8267 0.9694 1
Sn Sn4 4 0.0858 0.4366 0.3880 1
Sn Sn5 4 0.0918 0.5465 0.6416 1
Sn Sn6 4 0.0941 0.8524 0.6573 1
Sn Sn7 4 0.1072 0.1195 0.4130 1
Sn Sn8 4 0.2098 0.0671 0.8605 1
Sn Sn9 4 0.2114 0.9547 0.1108 1
Sn Sn10 4 0.2145 0.6436 0.0948 1
Sn Sn11 4 0.2290 0.3818 0.8355 1
S S12 4 0.0504 0.1956 0.8921 1
S S13 4 0.0565 0.0424 0.0662 1
S S14 4 0.0579 0.4360 0.7942 1
S S15 4 0.0620 0.5797 0.0409 1
S S16 4 0.0691 0.9380 0.8285 1
S S17 4 0.0697 0.8055 0.1444 1
S S18 4 0.1269 0.0619 0.3293 1
S S19 4 0.1305 0.4894 0.3019 1
S S20 4 0.1435 0.9048 0.5747 1
S S21 4 0.1577 0.5024 0.5584 1
S S22 4 0.1697 0.6881 0.6983 1
S S23 4 0.1864 0.2968 0.4379 1
S S24 4 0.1924 0.1907 0.5626 1
S S25 4 0.2118 0.7961 0.3018 1
S S26 4 0.2321 0.9746 0.4465 1
S S27 4 0.2375 0.5783 0.4204 1
S S28 4 0.2379 0.9840 0.6940 1
S S29 4 0.2383 0.4083 0.6780 1
] | 1.686 | 0.0 | 0.4181 | 0.0 |
MP | RbLaZr6FeCl18 | data_[Rb2La2Zr12Fe2Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [9.8787]
_cell_length_b [9.8787]
_cell_length_c [18.7645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [RbLaZr6FeCl18]
_chemical_formula_sum '[Rb2 La2 Zr12 Fe2 Cl36]'
_cell_volume [1585.8778]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.7500 1
La La1 2 0.3333 0.6667 0.2500 1
Zr Zr2 12 0.0406 0.2185 0.4253 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
Cl Cl4 12 0.0424 0.2306 0.6580 1
Cl Cl5 12 0.0784 0.4572 0.3372 1
Cl Cl6 12 0.1466 0.4173 0.9992 1
] | 1.618 | 0.0 | 0.4094 | 0.0 |
MP | La3Te4Br | data_[La12Te16Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.4913]
_cell_length_b [4.4058]
_cell_length_c [14.4146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La3Te4Br]
_chemical_formula_sum '[La12 Te16 Br4]'
_cell_volume [1047.3348]
_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 0.1189 0.7500 0.2500 1
La La1 4 0.1261 0.2500 0.5900 1
La La2 4 0.1337 0.7500 0.9265 1
Te Te3 4 0.0243 0.2500 0.3875 1
Te Te4 4 0.0724 0.2500 0.0809 1
Te Te5 4 0.2169 0.7500 0.4520 1
Te Te6 4 0.2330 0.7500 0.7225 1
Br Br7 4 0.0682 0.2500 0.7973 1
] | 0.054 | 0.0 | 0.04 | 0.0 |
MP | Li4Mn3Ni2Sn3O16 | data_[Li8Mn6Ni4Sn6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4689]
_cell_length_b [6.0430]
_cell_length_c [9.6979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn3Ni2Sn3O16]
_chemical_formula_sum '[Li8 Mn6 Ni4 Sn6 O32]'
_cell_volume [613.5083]
_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 0.0118 0.0000 0.5026 1
Li Li1 2 0.0157 0.0000 0.9956 1
Li Li2 2 0.1616 0.5000 0.3918 1
Li Li3 2 0.3267 0.0000 0.8820 1
Mn Mn4 4 0.0838 0.2538 0.7151 1
Mn Mn5 2 0.1684 0.0000 0.2167 1
Ni Ni6 2 0.1644 0.5000 0.9859 1
Ni Ni7 2 0.3325 0.0000 0.4922 1
Sn Sn8 4 0.4143 0.2470 0.2144 1
Sn Sn9 2 0.3304 0.5000 0.7140 1
O O10 4 0.0859 0.2345 0.1054 1
O O11 4 0.2331 0.2721 0.8342 1
O O12 4 0.2514 0.2190 0.3363 1
O O13 4 0.4268 0.2592 0.6025 1
O O14 2 0.0102 0.0000 0.3187 1
O O15 2 0.0105 0.0000 0.8119 1
O O16 2 0.0172 0.5000 0.8278 1
O O17 2 0.1542 0.5000 0.6064 1
O O18 2 0.1603 0.0000 0.6129 1
O O19 2 0.3209 0.0000 0.0994 1
O O20 2 0.3437 0.5000 0.0919 1
O O21 2 0.4816 0.0000 0.3424 1
] | 1.01 | 0.07 | 0.3167 | 0.0706 |
MP | H4I3N | data_[H16I12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8849]
_cell_length_b [6.8354]
_cell_length_c [9.8966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H4I3N]
_chemical_formula_sum '[H16 I12 N4]'
_cell_volume [736.3365]
_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 0.1734 0.6259 0.4678 1
H H1 4 0.0730 0.7500 0.5663 1
H H2 4 0.2247 0.7500 0.6056 1
I I3 4 0.0782 0.2500 0.7659 1
I I4 4 0.1252 0.7500 0.0534 1
I I5 4 0.1585 0.2500 0.3488 1
N N6 4 0.1616 0.7500 0.5267 1
] | 1.576 | 0.0 | 0.4039 | 0.0 |
MP | Li3V2(SiO5)2 | data_[Li6V4Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [8.9963]
_cell_length_b [4.5545]
_cell_length_c [9.2876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li3V2(SiO5)2]
_chemical_formula_sum '[Li6 V4 Si4 O20]'
_cell_volume [380.5421]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2536 0.0008 0.9975 1
Li Li1 2 0.0000 0.3842 0.4952 1
V V2 2 0.0000 0.0426 0.2094 1
V V3 2 0.5000 0.4244 0.0036 1
Si Si4 4 0.2511 0.4998 0.2518 1
O O5 4 0.1459 0.2555 0.3353 1
O O6 4 0.1504 0.2595 0.6639 1
O O7 4 0.3516 0.3166 0.8680 1
O O8 4 0.3533 0.3122 0.1381 1
O O9 2 0.0000 0.1966 0.0448 1
O O10 2 0.5000 0.2169 0.5039 1
] | 1.619 | 0.074 | 0.4095 | 0.0737 |
MP | Cu2Bi4Pb2S9 | data_[Cu8Bi16Pb8S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8466]
_cell_length_b [4.0412]
_cell_length_c [33.6132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cu2Bi4Pb2S9]
_chemical_formula_sum '[Cu8 Bi16 Pb8 S36]'
_cell_volume [1609.2241]
_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 0.2303 0.2500 0.9031 1
Cu Cu1 4 0.2324 0.2500 0.5681 1
Bi Bi2 4 0.0145 0.2500 0.0635 1
Bi Bi3 4 0.0163 0.2500 0.7244 1
Bi Bi4 4 0.0203 0.2500 0.3925 1
Bi Bi5 4 0.1534 0.7500 0.8207 1
Pb Pb6 4 0.1696 0.7500 0.4975 1
Pb Pb7 4 0.1740 0.7500 0.1656 1
S S8 4 0.0453 0.2500 0.5489 1
S S9 4 0.0459 0.2500 0.2136 1
S S10 4 0.0478 0.2500 0.8759 1
S S11 4 0.1181 0.7500 0.0206 1
S S12 4 0.1189 0.7500 0.6830 1
S S13 4 0.1280 0.7500 0.3508 1
S S14 4 0.2112 0.2500 0.7686 1
S S15 4 0.2144 0.2500 0.1005 1
S S16 4 0.2205 0.2500 0.4335 1
] | 0.567 | 0.007 | 0.2225 | 0.0115 |
MP | Rb2U3P4H4O19 | data_[Rb8U12P16H16O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.4877]
_cell_length_b [10.5393]
_cell_length_c [11.3201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Rb2U3P4H4O19]
_chemical_formula_sum '[Rb8 U12 P16 H16 O76]'
_cell_volume [1951.2135]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2372 0.2800 0.3208 1
Rb Rb1 4 0.2627 0.2204 0.6797 1
U U2 4 0.1673 0.0960 0.9921 1
U U3 4 0.3319 0.4053 0.0112 1
U U4 4 0.4979 0.0319 0.7510 1
P P5 4 0.0442 0.2087 0.4696 1
P P6 4 0.1456 0.4528 0.0330 1
P P7 4 0.3536 0.0516 0.9675 1
P P8 4 0.4551 0.2908 0.5325 1
H H9 4 0.0070 0.0602 0.2202 1
H H10 4 0.0626 0.2836 0.5725 1
H H11 4 0.4373 0.2157 0.4299 1
H H12 4 0.4929 0.4394 0.7803 1
O O13 4 0.0404 0.1531 0.0299 1
O O14 4 0.0456 0.2979 0.3598 1
O O15 4 0.0827 0.4667 0.9231 1
O O16 4 0.1023 0.4648 0.1490 1
O O17 4 0.1128 0.1098 0.4728 1
O O18 4 0.1438 0.1294 0.8349 1
O O19 4 0.1896 0.3210 0.0372 1
O O20 4 0.1985 0.0703 0.1505 1
O O21 4 0.2173 0.4521 0.5381 1
O O22 4 0.2833 0.0457 0.4641 1
O O23 4 0.3003 0.4289 0.8525 1
O O24 4 0.3080 0.1815 0.9737 1
O O25 4 0.3560 0.3740 0.1686 1
O O26 4 0.3866 0.3898 0.5287 1
O O27 4 0.3912 0.0521 0.8461 1
O O28 4 0.4218 0.0327 0.0696 1
O O29 4 0.4532 0.2021 0.6426 1
O O30 4 0.4590 0.3472 0.9737 1
O O31 4 0.4886 0.1402 0.2578 1
] | 1.69 | 0.084 | 0.4186 | 0.0813 |
MP | Zn2IrPd | data_[Zn4Ir2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ir 2.2000 1.3500 0.7650
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6905]
_cell_length_b [10.4944]
_cell_length_c [14.4253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zn2IrPd]
_chemical_formula_sum '[Zn4 Ir2 Pd2]'
_cell_volume [1466.9999]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2496 0.5000 0.5000 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
Ir Ir2 2 0.0000 0.5000 0.5000 1
] | 0.057 | 2.413 | 0.0417 | 0.7175 |
MP | Ba(GaSe2)2 | data_[Ba4Ga8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [6.3650]
_cell_length_b [11.5284]
_cell_length_c [11.6079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Ba(GaSe2)2]
_chemical_formula_sum '[Ba4 Ga8 Se16]'
_cell_volume [851.7630]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2500 1
Ga Ga1 8 0.0009 0.2412 0.0000 1
Se Se2 8 0.2359 0.4114 0.5000 1
Se Se3 8 0.2500 0.2500 0.1612 1
] | 1.858 | 0.0 | 0.439 | 0.0 |
MP | Ti3Mn3(SbO8)2 | data_[Ti3Mn3Sb2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9542]
_cell_length_b [5.9873]
_cell_length_c [9.3580]
_cell_angle_alpha [90.2913]
_cell_angle_beta [90.9204]
_cell_angle_gamma [119.2612]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti3Mn3(SbO8)2]
_chemical_formula_sum '[Ti3 Mn3 Sb2 O16]'
_cell_volume [290.9688]
_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
[
Ti Ti0 1 0.1725 0.8485 0.7101 1
Ti Ti1 1 0.3361 0.1683 0.2109 1
Ti Ti2 1 0.8371 0.6620 0.2138 1
Mn Mn3 1 0.1676 0.3451 0.7123 1
Mn Mn4 1 0.6637 0.8336 0.7074 1
Mn Mn5 1 0.8317 0.1670 0.2051 1
Sb Sb6 1 0.3345 0.6576 0.9869 1
Sb Sb7 1 0.6705 0.3378 0.4898 1
O O8 1 0.0004 0.0078 0.8025 1
O O9 1 0.0006 0.0035 0.3001 1
O O10 1 0.0406 0.5178 0.8355 1
O O11 1 0.1730 0.8215 0.1059 1
O O12 1 0.1839 0.3411 0.1020 1
O O13 1 0.3305 0.6603 0.6097 1
O O14 1 0.3406 0.1708 0.6049 1
O O15 1 0.4584 0.4953 0.8409 1
O O16 1 0.4648 0.9486 0.8427 1
O O17 1 0.5114 0.0494 0.3441 1
O O18 1 0.5214 0.4803 0.3389 1
O O19 1 0.6592 0.8129 0.0997 1
O O20 1 0.6653 0.3299 0.1063 1
O O21 1 0.8371 0.6628 0.6043 1
O O22 1 0.8442 0.1850 0.5990 1
O O23 1 0.9552 0.4933 0.3429 1
] | 0.612 | 0.091 | 0.2337 | 0.0864 |
MP | CaU(MoO4)4 | data_[Ca2U2Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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/c]
_cell_length_a [8.3617]
_cell_length_b [6.7483]
_cell_length_c [14.2905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CaU(MoO4)4]
_chemical_formula_sum '[Ca2 U2 Mo8 O32]'
_cell_volume [657.1364]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.5000 0.3002 0.2500 1
U U1 2 0.0000 0.3013 0.2500 1
Mo Mo2 4 0.2011 0.1673 0.9069 1
Mo Mo3 4 0.3015 0.1694 0.5960 1
O O4 4 0.0933 0.1529 0.5966 1
O O5 4 0.1276 0.4223 0.8708 1
O O6 4 0.1847 0.1506 0.4321 1
O O7 4 0.2166 0.3011 0.2473 1
O O8 4 0.3143 0.1483 0.0628 1
O O9 4 0.3649 0.4200 0.6244 1
O O10 4 0.4052 0.1562 0.9025 1
O O11 2 0.0000 0.0575 0.7500 1
O O12 2 0.5000 0.0658 0.7500 1
] | 2.085 | 0.0 | 0.4644 | 0.0 |
MP | Li2V(PO3)5 | data_[Li4V2P10O30]
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 [P2_1/m]
_cell_length_a [5.1793]
_cell_length_b [13.4622]
_cell_length_c [8.8405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2V(PO3)5]
_chemical_formula_sum '[Li4 V2 P10 O30]'
_cell_volume [603.4447]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0606 0.1158 0.0979 1
V V1 2 0.5000 0.0000 0.5000 1
P P2 4 0.0001 0.1409 0.5157 1
P P3 4 0.3411 0.0769 0.8155 1
P P4 2 0.4559 0.7500 0.9863 1
O O5 4 0.1397 0.1453 0.6939 1
O O6 4 0.1436 0.0733 0.4246 1
O O7 4 0.1915 0.0317 0.9256 1
O O8 4 0.2926 0.6271 0.4961 1
O O9 4 0.4462 0.6571 0.1045 1
O O10 4 0.4901 0.0099 0.7251 1
O O11 2 0.0521 0.2500 0.4593 1
O O12 2 0.1930 0.7500 0.8779 1
O O13 2 0.2874 0.2500 0.0665 1
] | 2.33 | 0.032 | 0.4894 | 0.0383 |
MP | KCrIO6 | data_[K4Cr4I4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3685]
_cell_length_b [4.8722]
_cell_length_c [14.3075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCrIO6]
_chemical_formula_sum '[K4 Cr4 I4 O24]'
_cell_volume [622.7807]
_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 0.1002 0.0894 0.6644 1
Cr Cr1 4 0.2234 0.5372 0.4715 1
I I2 4 0.4293 0.6676 0.8360 1
O O3 4 0.1210 0.0819 0.8662 1
O O4 4 0.1233 0.7498 0.0129 1
O O5 4 0.2431 0.5830 0.7621 1
O O6 4 0.2876 0.2103 0.0508 1
O O7 4 0.3829 0.7220 0.4544 1
O O8 4 0.4437 0.0114 0.7873 1
] | 2.506 | 0.002 | 0.5061 | 0.0042 |
MP | Cd3(P3O14)2 | data_[Cd6P12O56]
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 [P2_1/c]
_cell_length_a [7.5735]
_cell_length_b [20.2452]
_cell_length_c [9.7466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cd3(P3O14)2]
_chemical_formula_sum '[Cd6 P12 O56]'
_cell_volume [1271.3413]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2438 0.7392 0.8085 1
Cd Cd1 2 0.5000 0.0000 0.5000 1
P P2 4 0.0431 0.1702 0.5457 1
P P3 4 0.2429 0.0452 0.6956 1
P P4 4 0.4670 0.1698 0.8234 1
O O5 4 0.0143 0.7008 0.1123 1
O O6 4 0.0553 0.1083 0.1344 1
O O7 4 0.1071 0.0095 0.7405 1
O O8 4 0.1096 0.1253 0.0410 1
O O9 4 0.1111 0.6702 0.9015 1
O O10 4 0.1141 0.0956 0.5439 1
O O11 4 0.1918 0.5437 0.7835 1
O O12 4 0.2548 0.2051 0.6847 1
O O13 4 0.3736 0.1208 0.3333 1
O O14 4 0.3746 0.0027 0.6573 1
O O15 4 0.3891 0.6643 0.7394 1
O O16 4 0.3916 0.0974 0.8385 1
O O17 4 0.4217 0.1375 0.2350 1
O O18 4 0.4623 0.7056 0.5223 1
] | 0.509 | 0.416 | 0.2075 | 0.2616 |
MP | BaAl2(SiO4)2 | data_[Ba8Al16Si16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4664]
_cell_length_b [13.2165]
_cell_length_c [8.7493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaAl2(SiO4)2]
_chemical_formula_sum '[Ba8 Al16 Si16 O64]'
_cell_volume [1528.7525]
_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 0.1855 0.2496 0.7170 1
Al Al1 8 0.0764 0.3724 0.0352 1
Al Al2 8 0.1330 0.0668 0.3914 1
Si Si3 8 0.0760 0.1353 0.0262 1
Si Si4 8 0.1412 0.4310 0.4024 1
O O5 8 0.0470 0.1293 0.4891 1
O O6 8 0.0559 0.3791 0.4891 1
O O7 8 0.1070 0.2499 0.9768 1
O O8 8 0.1172 0.0642 0.8985 1
O O9 8 0.1294 0.4464 0.9035 1
O O10 8 0.1348 0.1139 0.2045 1
O O11 8 0.1398 0.3866 0.2281 1
O O12 8 0.2495 0.3879 0.5032 1
] | 4.781 | 0.002 | 0.6619 | 0.0042 |
MP | Tm2Mg2O5 | data_[Tm2Mg2O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8427]
_cell_length_b [3.8427]
_cell_length_c [7.1409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tm2Mg2O5]
_chemical_formula_sum '[Tm2 Mg2 O5]'
_cell_volume [105.4420]
_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
[
Tm Tm0 1 0.0000 0.0000 0.0000 1
Tm Tm1 1 0.0000 0.0000 0.5000 1
Mg Mg2 2 0.5000 0.5000 0.2361 1
O O3 4 0.0000 0.5000 0.1966 1
O O4 1 0.5000 0.5000 0.5000 1
] | 2.622 | 0.467 | 0.5166 | 0.2827 |
MP | Ba5Nb3O3F20 | data_[Ba10Nb6O6F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [12.0997]
_cell_length_b [12.0997]
_cell_length_c [8.0279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba5Nb3O3F20]
_chemical_formula_sum '[Ba10 Nb6 O6 F40]'
_cell_volume [1017.8491]
_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 6 0.0869 0.4461 0.7500 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Ba Ba2 2 0.3333 0.6667 0.2500 1
Nb Nb3 6 0.0457 0.3289 0.2500 1
O O4 6 0.1141 0.7007 0.7500 1
F F5 12 0.0524 0.2782 0.0101 1
F F6 12 0.1001 0.4924 0.0984 1
F F7 6 0.0008 0.1418 0.2500 1
F F8 6 0.1618 0.7515 0.2500 1
F F9 4 0.3333 0.6667 0.8739 1
] | 0.712 | 0.0 | 0.257 | 0.0 |
MP | V25O32 | data_[V50O64]
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
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.8238]
_cell_length_b [12.2569]
_cell_length_c [8.6794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V25O32]
_chemical_formula_sum '[V50 O64]'
_cell_volume [1293.2448]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1159 0.4926 0.3585 1
V V1 4 0.1225 0.2568 0.8654 1
V V2 4 0.1247 0.7496 0.8727 1
V V3 4 0.1259 0.9966 0.3822 1
V V4 4 0.1330 0.2497 0.3829 1
V V5 4 0.1357 0.7464 0.3831 1
V V6 4 0.2359 0.3728 0.7474 1
V V7 4 0.2462 0.6273 0.7539 1
V V8 4 0.2491 0.0046 0.8748 1
V V9 2 0.0000 0.1203 0.0000 1
V V10 2 0.0000 0.1341 0.5000 1
V V11 2 0.0000 0.3784 0.0000 1
V V12 2 0.0000 0.6090 0.5000 1
V V13 2 0.0000 0.6308 0.0000 1
V V14 2 0.0000 0.8776 0.5000 1
V V15 2 0.0000 0.8844 0.0000 1
O O16 4 0.0107 0.6292 0.2632 1
O O17 4 0.0133 0.1333 0.2680 1
O O18 4 0.0149 0.3646 0.2506 1
O O19 4 0.0158 0.8696 0.2686 1
O O20 4 0.1147 0.7348 0.6136 1
O O21 4 0.1173 0.0069 0.6088 1
O O22 4 0.1213 0.5033 0.1292 1
O O23 4 0.1223 0.2449 0.6223 1
O O24 4 0.1226 0.2421 0.1198 1
O O25 4 0.1233 0.7642 0.1194 1
O O26 4 0.1266 0.5062 0.6032 1
O O27 4 0.1376 0.0011 0.1572 1
O O28 4 0.2465 0.3755 0.5160 1
O O29 4 0.2465 0.1325 0.0070 1
O O30 4 0.2478 0.1168 0.4831 1
O O31 4 0.2497 0.8724 0.0052 1
] | 0.233 | 0.078 | 0.1209 | 0.0768 |
MP | Na2CrO4 | data_[Na8Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.9886]
_cell_length_b [9.3705]
_cell_length_c [7.1888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na2CrO4]
_chemical_formula_sum '[Na8 Cr4 O16]'
_cell_volume [403.4120]
_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 0.1830 0.2500 1
Na Na1 4 0.0000 0.5000 0.0000 1
Cr Cr2 4 0.0000 0.1463 0.7500 1
O O3 8 0.0000 0.2493 0.5626 1
O O4 8 0.2274 0.0418 0.7500 1
] | 2.873 | 0.0 | 0.538 | 0.0 |
MP | CdBr2 | data_[Cd6Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0697]
_cell_length_b [4.0697]
_cell_length_c [40.7118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CdBr2]
_chemical_formula_sum '[Cd6 Br12]'
_cell_volume [583.9610]
_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
[
Cd Cd0 3 -0.0000 -0.0000 0.5000 1
Cd Cd1 3 0.0000 0.0000 0.0000 1
Br Br2 6 0.0000 0.0000 0.2054 1
Br Br3 6 0.0000 0.0000 0.3720 1
] | 2.855 | 0.0 | 0.5365 | 0.0 |
MP | InHg7S6Cl5 | data_[In2Hg14S12Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5890]
_cell_length_b [10.7770]
_cell_length_c [14.0877]
_cell_angle_alpha [109.6957]
_cell_angle_beta [105.4577]
_cell_angle_gamma [92.8548]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InHg7S6Cl5]
_chemical_formula_sum '[In2 Hg14 S12 Cl10]'
_cell_volume [1033.0875]
_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
[
In In0 2 0.1139 0.8606 0.6766 1
Hg Hg1 2 0.0167 0.3860 0.6600 1
Hg Hg2 2 0.2160 0.3619 0.9399 1
Hg Hg3 2 0.2806 0.1186 0.5652 1
Hg Hg4 2 0.3076 0.7029 0.9384 1
Hg Hg5 2 0.3735 0.9574 0.2273 1
Hg Hg6 2 0.3764 0.4563 0.2273 1
Hg Hg7 1 0.0000 0.0000 0.0000 1
Hg Hg8 1 0.5000 0.5000 0.5000 1
S S9 2 0.0454 0.4953 0.8503 1
S S10 2 0.1285 0.2843 0.5095 1
S S11 2 0.1348 0.8346 0.0633 1
S S12 2 0.3627 0.6187 0.3899 1
S S13 2 0.3725 0.2707 0.0710 1
S S14 2 0.3940 0.9314 0.6050 1
Cl Cl15 2 0.0242 0.9274 0.3270 1
Cl Cl16 2 0.1384 0.2054 0.2527 1
Cl Cl17 2 0.2486 0.6435 0.6645 1
Cl Cl18 2 0.3191 0.9699 0.8634 1
Cl Cl19 2 0.4886 0.3227 0.8321 1
] | 1.455 | 0.0 | 0.3874 | 0.0 |
MP | CsMnGa2P3(H2O7)2 | data_[Cs4Mn4Ga8P12H16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7564]
_cell_length_b [10.4906]
_cell_length_c [8.9972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsMnGa2P3(H2O7)2]
_chemical_formula_sum '[Cs4 Mn4 Ga8 P12 H16 O56]'
_cell_volume [1229.0149]
_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 0.3602 0.7500 1
Mn Mn1 4 0.0000 0.2796 0.2500 1
Ga Ga2 8 0.1718 0.0746 0.0736 1
P P3 8 0.2085 0.3711 0.1725 1
P P4 4 0.0000 0.0035 0.2500 1
H H5 8 0.1584 0.2314 0.5508 1
H H6 8 0.1604 0.3778 0.5026 1
O O7 8 0.0600 0.0863 0.8846 1
O O8 8 0.0713 0.0965 0.1973 1
O O9 8 0.0986 0.3935 0.1703 1
O O10 8 0.1164 0.3018 0.4895 1
O O11 8 0.2103 0.0880 0.6659 1
O O12 8 0.2260 0.4500 0.0366 1
O O13 8 0.2354 0.2278 0.1610 1
] | 3.348 | 0.0 | 0.5745 | 0.0 |
MP | Nd3SiAgS7 | data_[Nd6Si2Ag2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3175]
_cell_length_b [10.3175]
_cell_length_c [5.7856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Nd3SiAgS7]
_chemical_formula_sum '[Nd6 Si2 Ag2 S14]'
_cell_volume [533.3719]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 6 0.1253 0.3599 0.2472 1
Si Si1 2 0.3333 0.6667 0.6593 1
Ag Ag2 2 0.0000 0.0000 0.3134 1
S S3 6 0.0938 0.2694 0.7653 1
S S4 6 0.1150 0.5899 0.5135 1
S S5 2 0.3333 0.6667 0.0254 1
] | 1.771 | 0.0 | 0.4286 | 0.0 |
MP | Cs6Ti2O7 | data_[Cs12Ti4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3279]
_cell_length_b [10.1152]
_cell_length_c [12.3731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs6Ti2O7]
_chemical_formula_sum '[Cs12 Ti4 O14]'
_cell_volume [754.2803]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0450 0.6502 0.4246 1
Cs Cs1 4 0.2039 0.0252 0.4495 1
Cs Cs2 4 0.4063 0.7104 0.2804 1
Ti Ti3 4 0.3214 0.1350 0.8724 1
O O4 4 0.0675 0.1619 0.8650 1
O O5 4 0.2542 0.0895 0.7111 1
O O6 4 0.4889 0.2149 0.4264 1
O O7 2 0.5000 0.0000 0.0000 1
] | 3.524 | 0.0 | 0.5868 | 0.0 |
MP | CoPSe | data_[Co4P4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [5.6080]
_cell_length_b [5.6080]
_cell_length_c [5.6080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CoPSe]
_chemical_formula_sum '[Co4 P4 Se4]'
_cell_volume [176.3742]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0112 0.4888 0.5112 1
P P1 4 0.1204 0.6204 0.8796 1
Se Se2 4 0.1199 0.8801 0.3801 1
] | 0.866 | 0.033 | 0.2894 | 0.0392 |
MP | K2Hg(CN)4 | data_[K16Hg8C32N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [13.0264]
_cell_length_b [13.0264]
_cell_length_c [13.0264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [K2Hg(CN)4]
_chemical_formula_sum '[K16 Hg8 C32 N32]'
_cell_volume [2210.4069]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.1250 0.1250 0.6250 1
Hg Hg1 8 0.0000 0.0000 0.0000 1
C C2 32 0.0979 0.0979 0.9021 1
N N3 32 0.1001 0.1001 0.3999 1
] | 5.851 | 0.258 | 0.7127 | 0.1876 |
MP | Mn2(SeO4)3 | data_[Mn8Se12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6657]
_cell_length_b [10.0971]
_cell_length_c [13.6603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2(SeO4)3]
_chemical_formula_sum '[Mn8 Se12 O48]'
_cell_volume [1056.9332]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.4639 0.7357 0.2268 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
Se Se3 4 0.1757 0.7496 0.8886 1
Se Se4 4 0.3414 0.0050 0.1431 1
Se Se5 4 0.3549 0.0403 0.6335 1
O O6 4 0.0516 0.1295 0.4061 1
O O7 4 0.1296 0.0657 0.1104 1
O O8 4 0.1378 0.1331 0.9348 1
O O9 4 0.1489 0.0934 0.5946 1
O O10 4 0.1784 0.6268 0.4798 1
O O11 4 0.1986 0.6072 0.9599 1
O O12 4 0.2770 0.6375 0.7015 1
O O13 4 0.2910 0.6117 0.1827 1
O O14 4 0.3640 0.1303 0.7425 1
O O15 4 0.3669 0.0982 0.2491 1
O O16 4 0.3950 0.7314 0.3646 1
O O17 4 0.4664 0.2427 0.4022 1
] | 0.072 | 0.276 | 0.05 | 0.1968 |
MP | K3Cr(CN)6 | data_[K12Cr4C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5499]
_cell_length_b [13.8003]
_cell_length_c [13.7536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4921]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3Cr(CN)6]
_chemical_formula_sum '[K12 Cr4 C24 N24]'
_cell_volume [1270.1662]
_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 0.1106 0.0021 0.7360 1
K K1 4 0.3552 0.7391 0.4823 1
K K2 4 0.4164 0.5005 0.7929 1
Cr Cr3 4 0.1411 0.2432 0.0176 1
C C4 4 0.0340 0.6828 0.6560 1
C C5 4 0.0363 0.1489 0.0799 1
C C6 4 0.0760 0.6582 0.0329 1
C C7 4 0.2549 0.1621 0.4616 1
C C8 4 0.3122 0.1910 0.6860 1
C C9 4 0.3719 0.1502 0.0791 1
N N10 4 0.0239 0.5966 0.3824 1
N N11 4 0.1344 0.6480 0.7558 1
N N12 4 0.2009 0.6011 0.0609 1
N N13 4 0.3319 0.1071 0.4372 1
N N14 4 0.4090 0.1491 0.7812 1
N N15 4 0.4866 0.6007 0.3802 1
] | 1.915 | 0.187 | 0.4456 | 0.1485 |
MP | Li2Fe3P4(HO4)4 | data_[Li4Fe6P8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8673]
_cell_length_b [8.1865]
_cell_length_c [9.1108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Fe3P4(HO4)4]
_chemical_formula_sum '[Li4 Fe6 P8 H8 O32]'
_cell_volume [651.7306]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0020 0.1667 0.4717 1
Fe Fe1 4 0.3558 0.6411 0.5063 1
Fe Fe2 2 0.5000 0.0000 0.5000 1
P P3 4 0.1769 0.5613 0.7714 1
P P4 4 0.3871 0.1987 0.2036 1
H H5 4 0.1166 0.5052 0.2874 1
H H6 4 0.2839 0.0339 0.7669 1
O O7 4 0.0384 0.5334 0.8504 1
O O8 4 0.1424 0.6592 0.6261 1
O O9 4 0.2214 0.1253 0.2282 1
O O10 4 0.2229 0.5059 0.3427 1
O O11 4 0.3137 0.6292 0.8805 1
O O12 4 0.3498 0.1352 0.6299 1
O O13 4 0.4536 0.0744 0.1077 1
O O14 4 0.4877 0.2092 0.3588 1
] | 3.777 | 0.021 | 0.6037 | 0.0275 |
MP | ThPO5 | data_[Th8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.1958]
_cell_length_b [9.4972]
_cell_length_c [12.9038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [ThPO5]
_chemical_formula_sum '[Th8 P8 O40]'
_cell_volume [881.8381]
_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
[
Th Th0 8 0.0000 0.2105 0.0757 1
P P1 8 0.0000 0.1039 0.3617 1
O O2 16 0.1690 0.1692 0.4220 1
O O3 8 0.0000 0.0353 0.9476 1
O O4 8 0.0000 0.0569 0.6309 1
O O5 8 0.0000 0.1523 0.2483 1
] | 3.837 | 0.136 | 0.6076 | 0.1172 |
MP | LiVF3 | data_[Li6V6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.3031]
_cell_length_b [5.3031]
_cell_length_c [14.4088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [LiVF3]
_chemical_formula_sum '[Li6 V6 F18]'
_cell_volume [350.9226]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.2043 1
V V1 6 0.0000 0.0000 0.4936 1
F F2 18 0.0214 0.3523 0.2523 1
] | 2.655 | 0.019 | 0.5195 | 0.0254 |
MP | Cu2H26C6S7N12O5 | data_[Cu4H52C12S14N24O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.2011]
_cell_length_b [11.4435]
_cell_length_c [12.3502]
_cell_angle_alpha [64.6804]
_cell_angle_beta [76.3562]
_cell_angle_gamma [66.6243]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu2H26C6S7N12O5]
_chemical_formula_sum '[Cu4 H52 C12 S14 N24 O10]'
_cell_volume [1309.3352]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.3642 0.0955 0.2526 1
Cu Cu1 2 0.3809 0.7819 0.5996 1
H H2 2 0.0016 0.6405 0.0693 1
H H3 2 0.0460 0.5938 0.9438 1
H H4 2 0.0579 0.9901 0.8702 1
H H5 2 0.0613 0.9006 0.3454 1
H H6 2 0.1038 0.5372 0.7212 1
H H7 2 0.1199 0.3341 0.5057 1
H H8 2 0.1253 0.0228 0.3346 1
H H9 2 0.1254 0.8491 0.9973 1
H H10 2 0.1629 0.6675 0.6986 1
H H11 2 0.1775 0.4031 0.3554 1
H H12 2 0.1891 0.6739 0.3982 1
H H13 2 0.1937 0.1827 0.9260 1
H H14 2 0.2313 0.5555 0.1724 1
H H15 2 0.2440 0.3293 0.7123 1
H H16 2 0.2558 0.1472 0.6427 1
H H17 2 0.2893 0.8945 0.0853 1
H H18 2 0.2944 0.6544 0.9784 1
H H19 2 0.3055 0.1174 0.0346 1
H H20 2 0.3416 0.6486 0.8334 1
H H21 2 0.3508 0.7166 0.1482 1
H H22 2 0.3578 0.6238 0.4150 1
H H23 2 0.3709 0.4437 0.1899 1
H H24 2 0.3774 0.3227 0.0576 1
H H25 2 0.4050 0.0490 0.5917 1
H H26 2 0.4116 0.3035 0.6768 1
H H27 2 0.4554 0.4020 0.9179 1
C C28 2 0.1315 0.2569 0.0624 1
C C29 2 0.1969 0.8236 0.8361 1
C C30 2 0.2537 0.8265 0.3797 1
C C31 2 0.3029 0.4881 0.6931 1
C C32 2 0.3089 0.2275 0.4622 1
C C33 2 0.4594 0.8055 0.0006 1
S S34 2 0.0050 0.7156 0.2519 1
S S35 2 0.1638 0.2529 0.1937 1
S S36 2 0.1854 0.8927 0.6831 1
S S37 2 0.3842 0.8674 0.3882 1
S S38 2 0.4315 0.2087 0.3474 1
S S39 2 0.4349 0.5394 0.6719 1
S S40 2 0.4639 0.9532 0.8823 1
N N41 2 0.0202 0.3474 0.0122 1
N N42 2 0.1205 0.8916 0.9060 1
N N43 2 0.1374 0.9237 0.3523 1
N N44 2 0.1805 0.5668 0.7151 1
N N45 2 0.1957 0.3314 0.4395 1
N N46 2 0.2136 0.1737 0.0068 1
N N47 2 0.2678 0.6975 0.4011 1
N N48 2 0.2819 0.6981 0.8881 1
N N49 2 0.3199 0.3669 0.6913 1
N N50 2 0.3274 0.1382 0.5746 1
N N51 2 0.3646 0.8066 0.0906 1
N N52 2 0.4498 0.3169 0.9908 1
O O53 2 0.0246 0.6798 0.3791 1
O O54 2 0.0611 0.5876 0.2225 1
O O55 2 0.0708 0.8159 0.1693 1
O O56 2 0.1382 0.2249 0.7650 1
O O57 2 0.3244 0.5399 0.1414 1
] | 2.516 | 0.172 | 0.507 | 0.1397 |
MP | Co3OF5 | data_[Co6O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.6980]
_cell_length_b [4.7437]
_cell_length_c [7.9116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Co3OF5]
_chemical_formula_sum '[Co6 O2 F10]'
_cell_volume [213.5868]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0727 0.5162 0.3294 1
Co Co1 2 0.2547 0.0147 0.9864 1
Co Co2 2 0.4034 0.4705 0.6705 1
O O3 2 0.2176 0.1990 0.7613 1
F F4 2 0.0458 0.2990 0.1030 1
F F5 2 0.1244 0.6975 0.5622 1
F F6 2 0.2880 0.8081 0.2255 1
F F7 2 0.3848 0.2994 0.4249 1
F F8 2 0.4529 0.6957 0.8962 1
] | 0.993 | 0.059 | 0.3136 | 0.0618 |
MP | NaLiEr2F8 | data_[Na4Li4Er8F32]
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
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.5281]
_cell_length_b [8.3459]
_cell_length_c [7.0834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaLiEr2F8]
_chemical_formula_sum '[Na4 Li4 Er8 F32]'
_cell_volume [622.3957]
_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 0.3446 0.7500 1
Li Li1 4 0.0000 0.0000 0.0000 1
Er Er2 8 0.1873 0.2629 0.2500 1
F F3 16 0.1389 0.2040 0.5502 1
F F4 8 0.2197 0.4742 0.7500 1
F F5 4 0.0000 0.0888 0.2500 1
F F6 4 0.0000 0.3882 0.2500 1
] | 7.472 | 0.0 | 0.775 | 0.0 |
MP | NaNbWO6 | data_[Na4Nb4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4126]
_cell_length_b [7.4400]
_cell_length_c [10.5044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NaNbWO6]
_chemical_formula_sum '[Na4 Nb4 W4 O24]'
_cell_volume [579.3142]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
Nb Nb1 4 0.2500 0.2500 0.7500 1
W W2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1864 0.0621 0.8791 1
O O4 4 0.0000 0.2500 0.0565 1
O O5 4 0.0000 0.2500 0.6790 1
] | 2.925 | 0.019 | 0.5422 | 0.0254 |
MP | Li2ScCuCl6 | data_[Li8Sc4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.9067]
_cell_length_b [9.9067]
_cell_length_c [9.9067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2ScCuCl6]
_chemical_formula_sum '[Li8 Sc4 Cu4 Cl24]'
_cell_volume [972.2656]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2501 1
] | 1.857 | 0.273 | 0.4389 | 0.1953 |
MP | Gd2Hf2(MoO4)7 | data_[Gd8Hf8Mo28O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Hf 1.3000 1.5500 0.8500
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.1513]
_cell_length_b [9.9857]
_cell_length_c [14.0569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Gd2Hf2(MoO4)7]
_chemical_formula_sum '[Gd8 Hf8 Mo28 O112]'
_cell_volume [2729.4370]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.1370 0.0124 0.9373 1
Hf Hf1 8 0.1158 0.4643 0.1877 1
Mo Mo2 8 0.0608 0.1281 0.1469 1
Mo Mo3 8 0.1578 0.3864 0.4769 1
Mo Mo4 8 0.2434 0.2557 0.8257 1
Mo Mo5 4 0.0000 0.2979 0.7500 1
O O6 8 0.0196 0.0459 0.3981 1
O O7 8 0.0397 0.4013 0.6811 1
O O8 8 0.0470 0.3110 0.1249 1
O O9 8 0.0633 0.1971 0.8419 1
O O10 8 0.1029 0.1006 0.2822 1
O O11 8 0.1120 0.0591 0.0842 1
O O12 8 0.1172 0.4926 0.5436 1
O O13 8 0.1242 0.4279 0.3394 1
O O14 8 0.1434 0.2157 0.4959 1
O O15 8 0.1886 0.1285 0.8336 1
O O16 8 0.1910 0.3861 0.7393 1
O O17 8 0.1932 0.3199 0.2173 1
O O18 8 0.2148 0.1756 0.0496 1
O O19 8 0.2470 0.4177 0.5288 1
] | 3.094 | 0.0 | 0.5556 | 0.0 |
MP | RbNb3CuCl9 | data_[Rb2Nb6Cu2Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4557]
_cell_length_b [9.4708]
_cell_length_c [9.4746]
_cell_angle_alpha [119.7089]
_cell_angle_beta [105.5774]
_cell_angle_gamma [95.7301]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbNb3CuCl9]
_chemical_formula_sum '[Rb2 Nb6 Cu2 Cl18]'
_cell_volume [681.8129]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3346 0.2612 0.4753 1
Nb Nb1 2 0.1332 0.3429 0.8974 1
Nb Nb2 2 0.1379 0.5768 0.2506 1
Nb Nb3 2 0.1407 0.6965 0.0182 1
Cu Cu4 2 0.3682 0.9452 0.8133 1
Cl Cl5 2 0.0014 0.6429 0.7273 1
Cl Cl6 2 0.0052 0.7718 0.4153 1
Cl Cl7 2 0.0095 0.9170 0.1429 1
Cl Cl8 2 0.3032 0.1475 0.7649 1
Cl Cl9 2 0.3205 0.4054 0.1765 1
Cl Cl10 2 0.3212 0.5477 0.9019 1
Cl Cl11 2 0.3239 0.6768 0.5726 1
Cl Cl12 2 0.3282 0.8244 0.3192 1
Cl Cl13 2 0.3303 0.9528 0.0497 1
] | 0.984 | 0.03 | 0.312 | 0.0364 |
MP | CSNCl2F5 | data_[C2S2N2Cl4F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7287]
_cell_length_b [7.8375]
_cell_length_c [8.6535]
_cell_angle_alpha [73.6788]
_cell_angle_beta [88.8038]
_cell_angle_gamma [70.1888]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CSNCl2F5]
_chemical_formula_sum '[C2 S2 N2 Cl4 F10]'
_cell_volume [349.6133]
_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
[
C C0 2 0.2946 0.1725 0.7127 1
S S1 2 0.4215 0.1952 0.2035 1
N N2 2 0.4900 0.9546 0.2598 1
Cl Cl3 2 0.0049 0.1540 0.7210 1
Cl Cl4 2 0.2866 0.4031 0.6580 1
F F5 2 0.2116 0.2179 0.0705 1
F F6 2 0.2181 0.2099 0.3360 1
F F7 2 0.3383 0.4235 0.1513 1
F F8 2 0.3751 0.8117 0.6641 1
F F9 2 0.3816 0.8045 0.9337 1
] | 4.039 | 0.199 | 0.6201 | 0.1555 |
MP | KZn2BCl2O3 | data_[K3Zn6B3Cl6O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [5.0044]
_cell_length_b [5.0044]
_cell_length_c [27.1936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [KZn2BCl2O3]
_chemical_formula_sum '[K3 Zn6 B3 Cl6 O9]'
_cell_volume [589.7933]
_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
[
K K0 3 0.0000 0.0000 0.5000 1
Zn Zn1 6 0.0000 0.0000 0.3057 1
B B2 3 0.0000 0.0000 0.0000 1
Cl Cl3 6 0.0000 0.0000 0.2220 1
O O4 9 0.0000 0.2767 0.0000 1
] | 3.708 | 0.0 | 0.5992 | 0.0 |
MP | Sr2GeO4 | data_[Sr8Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9183]
_cell_length_b [7.2947]
_cell_length_c [11.2595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1095]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2GeO4]
_chemical_formula_sum '[Sr8 Ge4 O16]'
_cell_volume [432.6920]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0203 0.5051 0.7997 1
Sr Sr1 4 0.2983 0.1547 0.0690 1
Ge Ge2 4 0.3487 0.7161 0.0840 1
O O3 4 0.1434 0.6741 0.6399 1
O O4 4 0.2706 0.6660 0.4295 1
O O5 4 0.2744 0.0178 0.5570 1
O O6 4 0.3247 0.2479 0.3032 1
] | 3.538 | 0.0 | 0.5878 | 0.0 |
MP | Sr2Co(ClO)2 | data_[Sr4Co2Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0844]
_cell_length_b [4.0844]
_cell_length_c [15.4742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr2Co(ClO)2]
_chemical_formula_sum '[Sr4 Co2 Cl4 O4]'
_cell_volume [258.1390]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3932 1
Co Co1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.1790 1
O O3 4 0.0000 0.5000 0.0000 1
] | 0.538 | 0.0 | 0.2151 | 0.0 |
MP | Ga2NiCl8 | data_[Ga8Ni4Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.5250]
_cell_length_b [8.0252]
_cell_length_c [11.6983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.8129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ga2NiCl8]
_chemical_formula_sum '[Ga8 Ni4 Cl32]'
_cell_volume [1263.7893]
_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
[
Ga Ga0 8 0.0840 0.2434 0.5327 1
Ni Ni1 4 0.0000 0.0028 0.2500 1
Cl Cl2 8 0.0675 0.2144 0.1897 1
Cl Cl3 8 0.0809 0.2235 0.7198 1
Cl Cl4 8 0.1466 0.0148 0.5087 1
Cl Cl5 8 0.1580 0.4702 0.5581 1
] | 0.461 | 0.0 | 0.1943 | 0.0 |
MP | Ba3(Ge2C)2 | data_[Ba12Ge16C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [8.8246]
_cell_length_b [9.0382]
_cell_length_c [15.1216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba3(Ge2C)2]
_chemical_formula_sum '[Ba12 Ge16 C8]'
_cell_volume [1206.0777]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2302 0.6876 0.5000 1
Ba Ba1 4 0.0000 0.0000 0.2500 1
Ge Ge2 16 0.1060 0.3951 0.8060 1
C C3 8 0.0377 0.9404 0.5000 1
] | 0.526 | 0.328 | 0.212 | 0.2222 |
MP | Cs4Mg3H10 | data_[Cs16Mg12H40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.2677]
_cell_length_b [14.6690]
_cell_length_c [13.8087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Cs4Mg3H10]
_chemical_formula_sum '[Cs16 Mg12 H40]'
_cell_volume [1269.5912]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0000 0.0474 0.3611 1
Cs Cs1 8 0.0000 0.2467 0.1051 1
Mg Mg2 8 0.0000 0.1163 0.8430 1
Mg Mg3 4 0.0000 0.0000 0.0000 1
H H4 16 0.2048 0.0965 0.9608 1
H H5 8 0.0000 0.0247 0.1406 1
H H6 8 0.0000 0.2451 0.8489 1
H H7 8 0.2500 0.1038 0.7500 1
] | 3.477 | 0.0 | 0.5836 | 0.0 |
MP | K8Zr6BeBr20 | data_[K32Zr24Be4Br80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
Be 1.5700 1.0500 0.5900
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [16.6169]
_cell_length_b [16.6169]
_cell_length_c [16.6169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K8Zr6BeBr20]
_chemical_formula_sum '[K32 Zr24 Be4 Br80]'
_cell_volume [4588.2728]
_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 32 0.1405 0.1405 0.3595 1
Zr Zr1 24 0.0000 0.0000 0.1445 1
Be Be2 4 0.0000 0.0000 0.0000 1
Br Br3 48 0.0000 0.1646 0.1646 1
Br Br4 24 0.0000 0.0000 0.3181 1
Br Br5 8 0.2500 0.2500 0.2500 1
] | 0.922 | 0.0 | 0.3003 | 0.0 |
MP | Li2Ti3NiO8 | data_[Li4Ti6Ni2O16]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.9408]
_cell_length_b [5.9408]
_cell_length_c [9.6979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2Ti3NiO8]
_chemical_formula_sum '[Li4 Ti6 Ni2 O16]'
_cell_volume [296.4109]
_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 0.4993 1
Li Li1 2 0.3333 0.6667 0.8883 1
Ti Ti2 6 0.1688 0.8312 0.2151 1
Ni Ni3 2 0.3333 0.6667 0.4898 1
O O4 6 0.0367 0.5183 0.3303 1
O O5 6 0.1592 0.3184 0.6071 1
O O6 2 0.0000 0.0000 0.3152 1
O O7 2 0.3333 0.6667 0.1039 1
] | 2.131 | 0.041 | 0.4693 | 0.0465 |
MP | TbH3(CO2)3 | data_[Tb3H9C9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
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 [R3m]
_cell_length_a [10.4831]
_cell_length_b [10.4831]
_cell_length_c [3.9834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TbH3(CO2)3]
_chemical_formula_sum '[Tb3 H9 C9 O18]'
_cell_volume [379.1141]
_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
[
Tb Tb0 3 0.0000 0.0000 0.9995 1
H H1 9 0.1715 0.3430 0.1885 1
C C2 9 0.0268 0.5134 0.1195 1
O O3 9 0.0836 0.1672 0.5032 1
O O4 9 0.2010 0.4021 0.6846 1
] | 3.995 | 0.077 | 0.6174 | 0.076 |
MP | K3HoF6 | data_[K6Ho2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ho 1.2300 1.7500 1.0410
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3836]
_cell_length_b [6.5914]
_cell_length_c [11.1058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3HoF6]
_chemical_formula_sum '[K6 Ho2 F12]'
_cell_volume [384.3472]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2651 0.5494 0.2531 1
K K1 2 0.5000 0.0000 0.5000 1
Ho Ho2 2 0.0000 0.0000 0.0000 1
F F3 4 0.1175 0.5502 0.7238 1
F F4 4 0.2332 0.2274 0.5645 1
F F5 4 0.3258 0.6756 0.5475 1
] | 6.736 | 0.0 | 0.7485 | 0.0 |
MP | PIrS | data_[P4Ir4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [5.6935]
_cell_length_b [5.6935]
_cell_length_c [5.6935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [PIrS]
_chemical_formula_sum '[P4 Ir4 S4]'
_cell_volume [184.5643]
_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 0.1122 0.6122 0.8878 1
Ir Ir1 4 0.0054 0.4946 0.5054 1
S S2 4 0.1097 0.8903 0.3903 1
] | 1.849 | 0.0 | 0.4379 | 0.0 |
MP | Na4Al3Si3CNO13 | data_[Na16Al12Si12C4N4O52]
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
Si 1.9000 1.1000 0.5400
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 [Ccc2]
_cell_length_a [12.7223]
_cell_length_b [12.7247]
_cell_length_c [9.1885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [37]
_chemical_formula_structural [Na4Al3Si3CNO13]
_chemical_formula_sum '[Na16 Al12 Si12 C4 N4 O52]'
_cell_volume [1487.5046]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0610 0.2501 0.6964 1
Na Na1 8 0.2500 0.4414 0.3027 1
Al Al2 8 0.1245 0.1247 0.9998 1
Al Al3 4 0.0000 0.5000 0.2501 1
Si Si4 8 0.1242 0.3756 0.0001 1
Si Si5 4 0.0000 0.0000 0.2499 1
C C6 4 0.2500 0.2500 0.5000 1
N N7 4 0.2500 0.2500 0.6306 1
O O8 8 0.0430 0.0980 0.1508 1
O O9 8 0.0479 0.3974 0.1410 1
O O10 8 0.0981 0.0424 0.8498 1
O O11 8 0.1004 0.2551 0.9478 1
O O12 8 0.1027 0.4528 0.8600 1
O O13 8 0.2450 0.3982 0.0532 1
O O14 4 0.2500 0.2500 0.3659 1
] | 4.369 | 0.0 | 0.6395 | 0.0 |
MP | Mn3In2Sb3O14 | data_[Mn12In8Sb12O56]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3201]
_cell_length_b [7.2195]
_cell_length_c [12.7176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn3In2Sb3O14]
_chemical_formula_sum '[Mn12 In8 Sb12 O56]'
_cell_volume [1067.8177]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2495 0.0000 0.7493 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
Mn Mn3 2 0.0000 0.5000 0.0000 1
Mn Mn4 2 0.0000 0.5000 0.5000 1
In In5 8 0.0017 0.2500 0.7548 1
Sb Sb6 4 0.2493 0.0000 0.2479 1
Sb Sb7 4 0.2500 0.2500 0.0000 1
Sb Sb8 4 0.2500 0.2500 0.5000 1
O O9 8 0.0823 0.1999 0.9537 1
O O10 8 0.0837 0.7018 0.4588 1
O O11 8 0.2093 0.2039 0.3359 1
O O12 8 0.2183 0.2839 0.8370 1
O O13 4 0.0605 0.0000 0.6929 1
O O14 4 0.0637 0.5000 0.1898 1
O O15 4 0.0829 0.0000 0.1634 1
O O16 4 0.0836 0.5000 0.6790 1
O O17 4 0.2014 0.5000 0.0306 1
O O18 4 0.2071 0.0000 0.5415 1
] | 0.378 | 0.041 | 0.1699 | 0.0465 |
MP | Rb2Pd | data_[Rb8Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2464]
_cell_length_b [8.2464]
_cell_length_c [8.2464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2Pd]
_chemical_formula_sum '[Rb8 Pd4]'
_cell_volume [560.7882]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Pd Pd1 4 0.0000 0.0000 0.0000 1
] | 0.528 | 0.1 | 0.2125 | 0.0929 |
MP | TeOF2 | data_[Te4O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4558]
_cell_length_b [8.3655]
_cell_length_c [5.6972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TeOF2]
_chemical_formula_sum '[Te4 O4 F8]'
_cell_volume [258.3859]
_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
[
Te Te0 2 0.1270 0.4107 0.9647 1
Te Te1 2 0.4803 0.1475 0.6522 1
O O2 2 0.3059 0.6056 0.0548 1
O O3 2 0.3942 0.3532 0.7747 1
F F4 2 0.0021 0.0464 0.2992 1
F F5 2 0.1923 0.0695 0.8405 1
F F6 2 0.2332 0.7649 0.4350 1
F F7 2 0.3410 0.3309 0.2714 1
] | 4.2 | 0.0 | 0.6298 | 0.0 |
MP | Na4CuTe2O29 | data_[Na4Cu1Te2O29]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4426]
_cell_length_b [8.9248]
_cell_length_c [14.1222]
_cell_angle_alpha [90.2869]
_cell_angle_beta [93.4464]
_cell_angle_gamma [107.7360]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4CuTe2O29]
_chemical_formula_sum '[Na4 Cu1 Te2 O29]'
_cell_volume [651.9950]
_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 0.3772 0.6437 0.0448 1
Na Na1 2 0.4225 0.1309 0.6746 1
Cu Cu2 1 0.0000 0.0000 0.0000 1
Te Te3 2 0.2351 0.7773 0.8060 1
O O4 2 0.0093 0.2127 0.0180 1
O O5 2 0.0275 0.6707 0.3740 1
O O6 2 0.0680 0.8103 0.5651 1
O O7 2 0.0944 0.8051 0.3415 1
O O8 2 0.1393 0.3318 0.9683 1
O O9 2 0.1874 0.9527 0.5525 1
O O10 2 0.2098 0.0164 0.8942 1
O O11 2 0.2213 0.5491 0.1988 1
O O12 2 0.3303 0.1524 0.8542 1
O O13 2 0.3979 0.6033 0.5876 1
O O14 2 0.4111 0.5751 0.2591 1
O O15 2 0.4129 0.6828 0.8888 1
O O16 2 0.4914 0.9188 0.7459 1
O O17 2 0.4928 0.3251 0.4804 1
O O18 1 0.5000 0.0000 0.5000 1
] | 0.036 | 0.314 | 0.0291 | 0.2156 |
MP | Sr3PN | data_[Sr3P1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.0807]
_cell_length_b [5.0807]
_cell_length_c [5.0807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Sr3PN]
_chemical_formula_sum '[Sr3 P1 N1]'
_cell_volume [131.1539]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.5000 0.5000 1
P P1 1 0.0000 0.0000 0.0000 1
N N2 1 0.5000 0.5000 0.5000 1
] | 0.52 | 0.0 | 0.2104 | 0.0 |
MP | Sr17(Ta5S21)2 | data_[Sr17Ta10S42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [12.3348]
_cell_length_b [12.3425]
_cell_length_c [12.3796]
_cell_angle_alpha [96.6636]
_cell_angle_beta [96.3226]
_cell_angle_gamma [96.7733]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr17(Ta5S21)2]
_chemical_formula_sum '[Sr17 Ta10 S42]'
_cell_volume [1844.1932]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0413 0.2749 0.9085 1
Sr Sr1 1 0.0525 0.4180 0.2871 1
Sr Sr2 1 0.0791 0.9445 0.7054 1
Sr Sr3 1 0.2403 0.3735 0.6121 1
Sr Sr4 1 0.2764 0.9115 0.0422 1
Sr Sr5 1 0.2842 0.0552 0.4202 1
Sr Sr6 1 0.3723 0.7378 0.6025 1
Sr Sr7 1 0.3738 0.6059 0.2316 1
Sr Sr8 1 0.5820 0.7114 0.9537 1
Sr Sr9 1 0.6027 0.3725 0.7445 1
Sr Sr10 1 0.6111 0.2382 0.3683 1
Sr Sr11 1 0.7023 0.0811 0.9461 1
Sr Sr12 1 0.7163 0.9537 0.5851 1
Sr Sr13 1 0.7396 0.6043 0.3734 1
Sr Sr14 1 0.9150 0.0489 0.2719 1
Sr Sr15 1 0.9425 0.7026 0.0781 1
Sr Sr16 1 0.9526 0.5842 0.7172 1
Ta Ta17 1 0.0481 0.7227 0.3840 1
Ta Ta18 1 0.1771 0.1714 0.1591 1
Ta Ta19 1 0.2193 0.5495 0.8838 1
Ta Ta20 1 0.3550 0.3537 0.3529 1
Ta Ta21 1 0.3866 0.0474 0.7209 1
Ta Ta22 1 0.5499 0.8845 0.2217 1
Ta Ta23 1 0.6681 0.6675 0.6683 1
Ta Ta24 1 0.7175 0.3842 0.0500 1
Ta Ta25 1 0.8547 0.8566 0.8570 1
Ta Ta26 1 0.8855 0.2215 0.5483 1
S S27 1 0.0057 0.3412 0.6737 1
S S28 1 0.0376 0.8153 0.8933 1
S S29 1 0.0494 0.5244 0.9432 1
S S30 1 0.1298 0.6568 0.2372 1
S S31 1 0.1301 0.9906 0.2080 1
S S32 1 0.1655 0.2459 0.3836 1
S S33 1 0.1721 0.8423 0.5060 1
S S34 1 0.1983 0.6057 0.7131 1
S S35 1 0.2030 0.1227 0.9808 1
S S36 1 0.2389 0.1304 0.6586 1
S S37 1 0.2457 0.3749 0.1705 1
S S38 1 0.2766 0.3831 0.8624 1
S S39 1 0.2920 0.5178 0.4364 1
S S40 1 0.3163 0.8981 0.7976 1
S S41 1 0.3395 0.6755 0.0052 1
S S42 1 0.3753 0.1707 0.2447 1
S S43 1 0.3803 0.8608 0.2785 1
S S44 1 0.4372 0.2905 0.5162 1
S S45 1 0.4645 0.9781 0.5724 1
S S46 1 0.5050 0.5879 0.7259 1
S S47 1 0.5088 0.1690 0.8375 1
S S48 1 0.5207 0.4444 0.3096 1
S S49 1 0.5263 0.9407 0.0523 1
S S50 1 0.5733 0.4649 0.9833 1
S S51 1 0.5899 0.7271 0.5073 1
S S52 1 0.6063 0.7140 0.2006 1
S S53 1 0.6493 0.8563 0.7840 1
S S54 1 0.6618 0.2362 0.1335 1
S S55 1 0.6756 0.0058 0.3403 1
S S56 1 0.7146 0.2003 0.6038 1
S S57 1 0.7270 0.5056 0.5899 1
S S58 1 0.7822 0.6495 0.8570 1
S S59 1 0.7956 0.3162 0.9001 1
S S60 1 0.8165 0.8948 0.0393 1
S S61 1 0.8403 0.5069 0.1732 1
S S62 1 0.8580 0.7832 0.6494 1
S S63 1 0.8620 0.2805 0.3806 1
S S64 1 0.8929 0.0389 0.8152 1
S S65 1 0.9004 0.8002 0.3155 1
S S66 1 0.9434 0.0519 0.5236 1
S S67 1 0.9797 0.5770 0.4651 1
S S68 1 0.9918 0.2120 0.1261 1
] | 1.761 | 0.006 | 0.4274 | 0.0101 |
MP | Li3Ti2(PO4)3 | data_[Li12Ti8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8580]
_cell_length_b [12.5266]
_cell_length_c [6.4521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6487]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Ti2(PO4)3]
_chemical_formula_sum '[Li12 Ti8 P12 O48]'
_cell_volume [877.9154]
_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 0.0030 0.7500 1
Li Li1 4 0.0000 0.2886 0.2500 1
Li Li2 4 0.0000 0.5000 0.0000 1
Ti Ti3 8 0.2200 0.1680 0.1226 1
P P4 8 0.2392 0.0987 0.6166 1
P P5 4 0.0000 0.2888 0.7500 1
O O6 8 0.0436 0.2182 0.9658 1
O O7 8 0.1013 0.3644 0.7401 1
O O8 8 0.1237 0.4203 0.3110 1
O O9 8 0.1593 0.0054 0.0824 1
O O10 8 0.1779 0.1633 0.3939 1
O O11 8 0.2223 0.1693 0.8067 1
] | 0.368 | 0.088 | 0.1668 | 0.0842 |
MP | ZnS | data_[Zn26S26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.8488]
_cell_length_b [3.8488]
_cell_length_c [81.8460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn26 S26]'
_cell_volume [1049.9608]
_cell_formula_units_Z [26]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0769 1
Zn Zn1 1 0.0000 0.0000 0.1923 1
Zn Zn2 1 0.0000 0.0000 0.3461 1
Zn Zn3 1 0.0000 0.0000 0.4615 1
Zn Zn4 1 0.0000 0.0000 0.5769 1
Zn Zn5 1 0.0000 0.0000 0.6923 1
Zn Zn6 1 0.0000 0.0000 0.7698 1
Zn Zn7 1 0.0000 0.0000 0.8462 1
Zn Zn8 1 0.0000 0.0000 0.9615 1
Zn Zn9 1 0.3333 0.6667 0.0000 1
Zn Zn10 1 0.3333 0.6667 0.1154 1
Zn Zn11 1 0.3333 0.6667 0.2307 1
Zn Zn12 1 0.3333 0.6667 0.3077 1
Zn Zn13 1 0.3333 0.6667 0.4230 1
Zn Zn14 1 0.3333 0.6667 0.5000 1
Zn Zn15 1 0.3333 0.6667 0.6538 1
Zn Zn16 1 0.3333 0.6667 0.7309 1
Zn Zn17 1 0.3333 0.6667 0.8078 1
Zn Zn18 1 0.3333 0.6667 0.9230 1
Zn Zn19 1 0.6667 0.3333 0.0385 1
Zn Zn20 1 0.6667 0.3333 0.1538 1
Zn Zn21 1 0.6667 0.3333 0.2692 1
Zn Zn22 1 0.6667 0.3333 0.3846 1
Zn Zn23 1 0.6667 0.3333 0.5384 1
Zn Zn24 1 0.6667 0.3333 0.6154 1
Zn Zn25 1 0.6667 0.3333 0.8846 1
S S26 1 0.0000 0.0000 0.1058 1
S S27 1 0.0000 0.0000 0.2212 1
S S28 1 0.0000 0.0000 0.3750 1
S S29 1 0.0000 0.0000 0.4904 1
S S30 1 0.0000 0.0000 0.6058 1
S S31 1 0.0000 0.0000 0.7212 1
S S32 1 0.0000 0.0000 0.8750 1
S S33 1 0.0000 0.0000 0.9904 1
S S34 1 0.3333 0.6667 0.0289 1
S S35 1 0.3333 0.6667 0.1442 1
S S36 1 0.3333 0.6667 0.2596 1
S S37 1 0.3333 0.6667 0.3366 1
S S38 1 0.3333 0.6667 0.4519 1
S S39 1 0.3333 0.6667 0.5289 1
S S40 1 0.3333 0.6667 0.6827 1
S S41 1 0.3333 0.6667 0.7600 1
S S42 1 0.3333 0.6667 0.8366 1
S S43 1 0.3333 0.6667 0.9519 1
S S44 1 0.6667 0.3333 0.0673 1
S S45 1 0.6667 0.3333 0.1827 1
S S46 1 0.6667 0.3333 0.2981 1
S S47 1 0.6667 0.3333 0.4135 1
S S48 1 0.6667 0.3333 0.5673 1
S S49 1 0.6667 0.3333 0.6442 1
S S50 1 0.6667 0.3333 0.7969 1
S S51 1 0.6667 0.3333 0.9135 1
] | 1.596 | 0.014 | 0.4065 | 0.0199 |
MP | Cs2MnSnTe4 | data_[Cs16Mn8Sn8Te32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.8094]
_cell_length_b [15.6906]
_cell_length_c [26.2688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Cs2MnSnTe4]
_chemical_formula_sum '[Cs16 Mn8 Sn8 Te32]'
_cell_volume [2806.6344]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 16 0.0000 0.0000 0.1843 1
Mn Mn1 8 0.0000 0.0000 0.5000 1
Sn Sn2 8 0.0000 0.0000 0.0000 1
Te Te3 32 0.0024 0.1522 0.6900 1
] | 0.382 | 0.0 | 0.1712 | 0.0 |
MP | FeOF | data_[Fe8O8F8]
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 [P2_1]
_cell_length_a [4.7632]
_cell_length_b [4.7704]
_cell_length_c [12.3475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [FeOF]
_chemical_formula_sum '[Fe8 O8 F8]'
_cell_volume [280.5636]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.2024 0.5049 0.1889 1
Fe Fe1 2 0.2095 0.4946 0.9373 1
Fe Fe2 2 0.2225 0.5263 0.6861 1
Fe Fe3 2 0.2857 0.4629 0.4376 1
O O4 2 0.0500 0.3139 0.0632 1
O O5 2 0.0595 0.3174 0.8087 1
O O6 2 0.0671 0.3108 0.3161 1
O O7 2 0.4309 0.6742 0.5616 1
F F8 2 0.0494 0.2898 0.5619 1
F F9 2 0.4456 0.7036 0.0638 1
F F10 2 0.4468 0.7065 0.8124 1
F F11 2 0.4539 0.6950 0.3122 1
] | 0.173 | 0.632 | 0.0972 | 0.344 |
MP | Na2CO3 | data_[Na4C2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.2732]
_cell_length_b [5.2732]
_cell_length_c [6.4016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Na2CO3]
_chemical_formula_sum '[Na4 C2 O6]'
_cell_volume [154.1579]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Na Na1 2 0.3333 0.6667 0.2500 1
C C2 2 0.3333 0.6667 0.7500 1
O O3 6 0.1910 0.3820 0.7500 1
] | 3.142 | 0.017 | 0.5592 | 0.0232 |
MP | CaB3H13O12 | data_[Ca4B12H52O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3938]
_cell_length_b [12.1132]
_cell_length_c [10.6670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaB3H13O12]
_chemical_formula_sum '[Ca4 B12 H52 O48]'
_cell_volume [989.2904]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1611 0.6287 0.5206 1
B B1 4 0.0269 0.0375 0.2633 1
B B2 4 0.1664 0.1076 0.9201 1
B B3 4 0.2050 0.0731 0.7046 1
H H4 4 0.0382 0.2067 0.2925 1
H H5 4 0.1611 0.6220 0.0908 1
H H6 4 0.1756 0.2429 0.5238 1
H H7 4 0.2049 0.6179 0.9633 1
H H8 4 0.2509 0.0621 0.5326 1
H H9 4 0.2926 0.0652 0.3502 1
H H10 4 0.3092 0.5938 0.8095 1
H H11 4 0.3224 0.0978 0.1314 1
H H12 4 0.3588 0.2354 0.3164 1
H H13 4 0.3736 0.7102 0.3713 1
H H14 4 0.4626 0.6688 0.1381 1
H H15 4 0.4826 0.6366 0.8008 1
H H16 4 0.4922 0.6126 0.4587 1
O O17 4 0.0132 0.1524 0.2179 1
O O18 4 0.0186 0.0302 0.8616 1
O O19 4 0.0893 0.5132 0.1657 1
O O20 4 0.0922 0.2089 0.9537 1
O O21 4 0.2111 0.0129 0.3676 1
O O22 4 0.2155 0.6668 0.0400 1
O O23 4 0.2444 0.1339 0.8211 1
O O24 4 0.2892 0.1042 0.6208 1
O O25 4 0.3039 0.0572 0.0463 1
O O26 4 0.3556 0.6515 0.7658 1
O O27 4 0.3840 0.6548 0.4414 1
O O28 4 0.4091 0.1628 0.3096 1
] | 5.41 | 0.012 | 0.6929 | 0.0176 |
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