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 | Sr2ZnWO6 | data_[Sr8Zn4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0711]
_cell_length_b [8.0711]
_cell_length_c [8.0711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2ZnWO6]
_chemical_formula_sum '[Sr8 Zn4 W4 O24]'
_cell_volume [525.7635]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Zn Zn1 4 0.0000 0.0000 0.5000 1
W W2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2410 1
] | 3.41 | 0.023 | 0.5789 | 0.0295 |
MP | Gd2AsO5 | data_[Gd8As4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [8.4965]
_cell_length_b [8.4965]
_cell_length_c [5.8424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [Gd2AsO5]
_chemical_formula_sum '[Gd8 As4 O20]'
_cell_volume [421.7663]
_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 0.1420 0.1514 0.7512 1
As As1 2 0.0000 0.5000 0.1397 1
As As2 2 0.0000 0.5000 0.5441 1
O O3 8 0.0864 0.6942 0.6058 1
O O4 8 0.0887 0.3054 0.0991 1
O O5 2 0.0000 0.0000 0.0000 1
O O6 2 0.0000 0.0000 0.5000 1
] | 2.333 | 0.044 | 0.4897 | 0.0492 |
MP | NaErO2 | data_[Na3Er3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3886]
_cell_length_b [3.3886]
_cell_length_c [16.7138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaErO2]
_chemical_formula_sum '[Na3 Er3 O6]'
_cell_volume [166.2098]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Er Er1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.2636 1
] | 4.068 | 0.007 | 0.6219 | 0.0115 |
MP | Al2CdCl8 | data_[Al4Cd2Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.1915]
_cell_length_b [7.1076]
_cell_length_c [13.2302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Al2CdCl8]
_chemical_formula_sum '[Al4 Cd2 Cl16]'
_cell_volume [675.6895]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.4368 0.0753 0.9587 1
Al Al1 2 0.8537 0.4351 0.7585 1
Cd Cd2 2 0.9969 0.2567 0.9961 1
Cl Cl3 2 0.0702 0.4170 0.1775 1
Cl Cl4 2 0.2107 0.0412 0.5470 1
Cl Cl5 2 0.3448 0.3667 0.9415 1
Cl Cl6 2 0.4643 0.0737 0.3233 1
Cl Cl7 2 0.5974 0.4382 0.6773 1
Cl Cl8 2 0.6957 0.0711 0.0535 1
Cl Cl9 2 0.8481 0.4380 0.4104 1
Cl Cl10 2 0.9499 0.1512 0.7972 1
] | 3.708 | 0.0 | 0.5992 | 0.0 |
MP | TePHO5 | data_[Te2P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4215]
_cell_length_b [5.4860]
_cell_length_c [7.8122]
_cell_angle_alpha [109.5718]
_cell_angle_beta [104.5990]
_cell_angle_gamma [96.3466]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TePHO5]
_chemical_formula_sum '[Te2 P2 H2 O10]'
_cell_volume [206.9617]
_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
[
Te Te0 1 0.0000 0.0000 0.0000 1
Te Te1 1 0.5000 0.5000 0.5000 1
P P2 2 0.4369 0.1296 0.7735 1
H H3 2 0.0303 0.7006 0.6621 1
O O4 2 0.1132 0.3310 0.2823 1
O O5 2 0.2619 0.8110 0.1501 1
O O6 2 0.3197 0.1913 0.9421 1
O O7 2 0.3237 0.8292 0.6379 1
O O8 2 0.3488 0.3049 0.6601 1
] | 1.932 | 0.071 | 0.4475 | 0.0714 |
MP | GdTlTe2 | data_[Gd3Tl3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5175]
_cell_length_b [4.5175]
_cell_length_c [24.4810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [GdTlTe2]
_chemical_formula_sum '[Gd3 Tl3 Te6]'
_cell_volume [432.6749]
_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
[
Gd Gd0 3 0.0000 0.0000 0.0000 1
Tl Tl1 3 -0.0000 -0.0000 0.5000 1
Te Te2 6 0.0000 0.0000 0.2623 1
] | 0.059 | 0.0 | 0.0429 | 0.0 |
MP | In(IO3)3 | data_[In6I18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.8974]
_cell_length_b [9.8974]
_cell_length_c [14.9253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [In(IO3)3]
_chemical_formula_sum '[In6 I18 O54]'
_cell_volume [1266.1842]
_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
[
In In0 6 0.0000 0.0000 0.1786 1
I I1 18 0.0041 0.7068 0.5766 1
O O2 18 0.0290 0.8423 0.2699 1
O O3 18 0.0330 0.2758 0.5423 1
O O4 18 0.0410 0.8426 0.9047 1
] | 3.075 | 0.0 | 0.5541 | 0.0 |
MP | H12C4S2BrNO | data_[H48C16S8Br4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8624]
_cell_length_b [8.0471]
_cell_length_c [12.0381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H12C4S2BrNO]
_chemical_formula_sum '[H48 C16 S8 Br4 N4 O4]'
_cell_volume [955.3925]
_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 0.0324 0.5920 0.8943 1
H H1 8 0.0490 0.5353 0.6436 1
H H2 8 0.0702 0.5861 0.2739 1
H H3 8 0.0795 0.5915 0.4237 1
H H4 8 0.1618 0.0350 0.9605 1
H H5 8 0.2018 0.5909 0.8376 1
C C6 8 0.0123 0.5789 0.3516 1
C C7 8 0.1412 0.5798 0.9138 1
S S8 4 0.1007 0.2500 0.6432 1
S S9 4 0.1754 0.7500 0.0054 1
Br Br10 4 0.2275 0.2500 0.1284 1
N N11 4 0.1595 0.2500 0.5204 1
O O12 4 0.1939 0.2500 0.7368 1
] | 3.977 | 0.274 | 0.6163 | 0.1958 |
MP | CsFeSiO4 | data_[Cs4Fe4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.1942]
_cell_length_b [9.8390]
_cell_length_c [5.6410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CsFeSiO4]
_chemical_formula_sum '[Cs4 Fe4 Si4 O16]'
_cell_volume [510.2964]
_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 0.0006 0.3018 0.4962 1
Fe Fe1 4 0.1813 0.9142 0.4804 1
Si Si2 4 0.1984 0.0809 0.9806 1
O O3 4 0.0210 0.0845 0.9814 1
O O4 4 0.2387 0.5250 0.7364 1
O O5 4 0.2399 0.7340 0.4272 1
O O6 4 0.2410 0.4789 0.2699 1
] | 3.085 | 0.0 | 0.5549 | 0.0 |
MP | CsNa3Li12(GeO4)4 | data_[Cs2Na6Li24Ge8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [11.3315]
_cell_length_b [11.3315]
_cell_length_c [6.5614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [CsNa3Li12(GeO4)4]
_chemical_formula_sum '[Cs2 Na6 Li24 Ge8 O32]'
_cell_volume [842.5009]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.0000 1
Na Na1 4 0.0000 0.5000 0.2500 1
Na Na2 2 0.0000 0.0000 0.5000 1
Li Li3 16 0.1020 0.2334 0.2555 1
Li Li4 8 0.0775 0.7155 0.0000 1
Ge Ge5 8 0.0804 0.7189 0.5000 1
O O6 16 0.0878 0.8063 0.2748 1
O O7 8 0.0677 0.3385 0.5000 1
O O8 8 0.0982 0.3201 0.0000 1
] | 3.931 | 0.001 | 0.6135 | 0.0024 |
MP | Li3Mn3CoO8 | data_[Li12Mn12Co4O32]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.7695]
_cell_length_b [10.3212]
_cell_length_c [9.5359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li3Mn3CoO8]
_chemical_formula_sum '[Li12 Mn12 Co4 O32]'
_cell_volume [567.8458]
_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 0.2379 0.4135 0.0569 1
Li Li1 4 0.0000 0.1745 0.0560 1
Mn Mn2 8 0.2490 0.4162 0.7865 1
Mn Mn3 4 0.0000 0.1677 0.7846 1
Co Co4 4 0.0000 0.3353 0.5032 1
O O5 8 0.2279 0.2604 0.6650 1
O O6 8 0.2368 0.0753 0.8966 1
O O7 4 0.0000 0.0162 0.1721 1
O O8 4 0.0000 0.1570 0.4013 1
O O9 4 0.0000 0.3490 0.9049 1
O O10 4 0.0000 0.4834 0.6668 1
] | 0.608 | 0.099 | 0.2327 | 0.0922 |
MP | AlPO4 | data_[Al32P32O128]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [14.1897]
_cell_length_b [15.3639]
_cell_length_c [17.6513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al32 P32 O128]'
_cell_volume [3848.1469]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0546 0.0975 0.5659 1
Al Al1 8 0.0554 0.2267 0.3401 1
Al Al2 8 0.0780 0.5994 0.4265 1
Al Al3 8 0.2143 0.1604 0.0395 1
P P4 8 0.0526 0.0963 0.9287 1
P P5 8 0.0599 0.2267 0.1578 1
P P6 8 0.0804 0.5996 0.0758 1
P P7 8 0.2153 0.1613 0.4558 1
O O8 8 0.0298 0.6777 0.3663 1
O O9 8 0.0317 0.6135 0.5181 1
O O10 8 0.0390 0.6182 0.9967 1
O O11 8 0.0456 0.0047 0.8939 1
O O12 8 0.0470 0.6689 0.1329 1
O O13 8 0.0491 0.1629 0.8645 1
O O14 8 0.0492 0.5085 0.1034 1
O O15 8 0.0493 0.1763 0.6371 1
O O16 8 0.0736 0.2186 0.2432 1
O O17 8 0.1462 0.1023 0.9735 1
O O18 8 0.1466 0.1869 0.1188 1
O O19 8 0.1533 0.1844 0.3876 1
O O20 8 0.1590 0.1061 0.5128 1
O O21 8 0.1884 0.6011 0.0699 1
O O22 8 0.2004 0.6086 0.4271 1
O O23 8 0.2473 0.7438 0.4954 1
] | 5.794 | 0.024 | 0.7102 | 0.0305 |
MP | MgMn4O8 | data_[Mg4Mn16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4173]
_cell_length_b [6.0385]
_cell_length_c [13.9897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.6428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgMn4O8]
_chemical_formula_sum '[Mg4 Mn16 O32]'
_cell_volume [603.6500]
_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 0.1766 0.1312 0.4105 1
Mn Mn1 4 0.1801 0.1128 0.6033 1
Mn Mn2 4 0.1851 0.6171 0.5908 1
Mn Mn3 4 0.4530 0.6341 0.3871 1
Mn Mn4 4 0.4725 0.1344 0.3937 1
O O5 4 0.0726 0.5950 0.9580 1
O O6 4 0.0789 0.1453 0.9743 1
O O7 4 0.2532 0.6377 0.2081 1
O O8 4 0.2662 0.1463 0.2179 1
O O9 4 0.3441 0.6007 0.9127 1
O O10 4 0.3549 0.1502 0.9254 1
O O11 4 0.3941 0.1068 0.6091 1
O O12 4 0.4083 0.6166 0.6106 1
] | 0.375 | 0.072 | 0.169 | 0.0722 |
MP | Li4Co15O28 | data_[Li4Co15O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6978]
_cell_length_b [8.1733]
_cell_length_c [8.7204]
_cell_angle_alpha [105.9267]
_cell_angle_beta [107.0678]
_cell_angle_gamma [101.8998]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Co15O28]
_chemical_formula_sum '[Li4 Co15 O28]'
_cell_volume [479.1944]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1471 0.4303 0.5754 1
Li Li1 2 0.4429 0.2729 0.7156 1
Co Co2 2 0.0709 0.2143 0.7848 1
Co Co3 2 0.1389 0.9257 0.5719 1
Co Co4 2 0.2165 0.6452 0.3569 1
Co Co5 2 0.2906 0.3609 0.1440 1
Co Co6 2 0.3598 0.0716 0.9281 1
Co Co7 2 0.4316 0.7890 0.7117 1
Co Co8 1 0.0000 0.0000 0.0000 1
Co Co9 1 0.0000 0.5000 0.0000 1
Co Co10 1 0.5000 0.5000 0.5000 1
O O11 2 0.0281 0.2671 0.9942 1
O O12 2 0.0461 0.4391 0.7898 1
O O13 2 0.0927 0.9878 0.7883 1
O O14 2 0.1250 0.1626 0.5840 1
O O15 2 0.1651 0.6934 0.5610 1
O O16 2 0.1843 0.8697 0.3655 1
O O17 2 0.2407 0.4172 0.3492 1
O O18 2 0.2639 0.5854 0.1508 1
O O19 2 0.3009 0.1270 0.1318 1
O O20 2 0.3326 0.2988 0.9335 1
O O21 2 0.3862 0.8470 0.9198 1
O O22 2 0.4001 0.0172 0.7215 1
O O23 2 0.4491 0.5543 0.7052 1
O O24 2 0.4735 0.7263 0.5000 1
] | 0.029 | 0.066 | 0.0246 | 0.0675 |
MP | BiSBr | data_[Bi4S4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4676]
_cell_length_b [4.0887]
_cell_length_c [10.5774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BiSBr]
_chemical_formula_sum '[Bi4 S4 Br4]'
_cell_volume [366.2027]
_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 0.1161 0.7500 0.8682 1
S S1 4 0.1700 0.2500 0.0380 1
Br Br2 4 0.0267 0.7500 0.3106 1
] | 2.032 | 0.0 | 0.4587 | 0.0 |
MP | Ba(GaSb)2 | data_[Ba8Ga16Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [25.8791]
_cell_length_b [4.5178]
_cell_length_c [10.4084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(GaSb)2]
_chemical_formula_sum '[Ba8 Ga16 Sb16]'
_cell_volume [1216.9181]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0381 0.7500 0.7781 1
Ba Ba1 4 0.2081 0.2500 0.5493 1
Ga Ga2 4 0.0342 0.7500 0.3970 1
Ga Ga3 4 0.0787 0.7500 0.1770 1
Ga Ga4 4 0.1817 0.2500 0.9673 1
Ga Ga5 4 0.2151 0.2500 0.2029 1
Sb Sb6 4 0.0706 0.2500 0.5176 1
Sb Sb7 4 0.0783 0.2500 0.0257 1
Sb Sb8 4 0.1707 0.7500 0.3003 1
Sb Sb9 4 0.1855 0.7500 0.8135 1
] | 0.028 | 0.0 | 0.0239 | 0.0 |
MP | K2VCuSe4 | data_[K16V8Cu8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.6472]
_cell_length_b [13.5608]
_cell_length_c [23.8806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2VCuSe4]
_chemical_formula_sum '[K16 V8 Cu8 Se32]'
_cell_volume [1828.8026]
_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 0.0000 0.0000 0.3200 1
V V1 8 0.0000 0.0000 0.5000 1
Cu Cu2 8 0.0000 0.0000 0.0000 1
Se Se3 32 0.0167 0.1503 0.8063 1
] | 1.125 | 0.0 | 0.3367 | 0.0 |
MP | Li8CrO6 | data_[Li24Cr3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.4054]
_cell_length_b [5.4054]
_cell_length_c [14.9485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li8CrO6]
_chemical_formula_sum '[Li24 Cr3 O18]'
_cell_volume [378.2540]
_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
[
Li Li0 18 0.0178 0.6457 0.8827 1
Li Li1 6 0.0000 0.0000 0.3413 1
Cr Cr2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0111 0.7038 0.0774 1
] | 1.008 | 0.036 | 0.3163 | 0.042 |
MP | F2 | data_[F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5026]
_cell_length_b [3.2806]
_cell_length_c [7.2548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [F2]
_chemical_formula_sum '[F8]'
_cell_volume [127.9939]
_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
[
F F0 4 0.0050 0.5000 0.5991 1
F F1 4 0.0502 0.0000 0.0991 1
] | 2.394 | 0.001 | 0.4956 | 0.0024 |
MP | La6Sm2Cr3(FeO4)5 | data_[La24Sm8Cr12Fe20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.2055]
_cell_length_b [11.6011]
_cell_length_c [17.8836]
_cell_angle_alpha [71.2167]
_cell_angle_beta [71.7900]
_cell_angle_gamma [89.9908]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La6Sm2Cr3(FeO4)5]
_chemical_formula_sum '[La24 Sm8 Cr12 Fe20 O80]'
_cell_volume [2077.6701]
_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 1 0.0520 0.3127 0.8871 1
La La1 1 0.0522 0.3154 0.3809 1
La La2 1 0.0559 0.8126 0.3850 1
La La3 1 0.1844 0.9459 0.6174 1
La La4 1 0.1899 0.4524 0.6133 1
La La5 1 0.2952 0.5521 0.8867 1
La La6 1 0.3000 0.0499 0.3862 1
La La7 1 0.3050 0.5466 0.3885 1
La La8 1 0.4327 0.6860 0.1157 1
La La9 1 0.4342 0.1861 0.6169 1
La La10 1 0.4343 0.1868 0.1139 1
La La11 1 0.4425 0.6893 0.6099 1
La La12 1 0.5483 0.3132 0.8870 1
La La13 1 0.5485 0.8120 0.8842 1
La La14 1 0.5491 0.3125 0.3842 1
La La15 1 0.5530 0.8135 0.3854 1
La La16 1 0.6866 0.4499 0.6116 1
La La17 1 0.6875 0.9495 0.6145 1
La La18 1 0.7995 0.0494 0.3855 1
La La19 1 0.8002 0.5531 0.3841 1
La La20 1 0.8003 0.0518 0.8863 1
La La21 1 0.9364 0.1875 0.6151 1
La La22 1 0.9392 0.1858 0.1133 1
La La23 1 0.9417 0.6872 0.6125 1
Sm Sm24 1 0.0497 0.8134 0.8864 1
Sm Sm25 1 0.1819 0.9508 0.1120 1
Sm Sm26 1 0.1839 0.4502 0.1128 1
Sm Sm27 1 0.2975 0.0487 0.8877 1
Sm Sm28 1 0.6822 0.9489 0.1154 1
Sm Sm29 1 0.6865 0.4508 0.1137 1
Sm Sm30 1 0.7970 0.5479 0.8880 1
Sm Sm31 1 0.9348 0.6858 0.1143 1
Cr Cr32 1 0.2431 0.7505 0.0021 1
Cr Cr33 1 0.2472 0.2489 0.5004 1
Cr Cr34 1 0.4951 0.9983 0.0012 1
Cr Cr35 1 0.4960 0.5016 0.0012 1
Cr Cr36 1 0.4981 0.0022 0.5005 1
Cr Cr37 1 0.7458 0.2502 0.0021 1
Cr Cr38 1 0.7461 0.7501 0.0010 1
Cr Cr39 1 0.7491 0.2495 0.4991 1
Cr Cr40 1 0.9936 0.9964 0.0027 1
Cr Cr41 1 0.9941 0.5029 1.0000 1
Cr Cr42 1 0.9989 0.0027 0.4994 1
Cr Cr43 1 1.0000 0.4991 0.4984 1
Fe Fe44 1 0.1075 0.6433 0.7506 1
Fe Fe45 1 0.1127 0.6443 0.2473 1
Fe Fe46 1 0.1132 0.1409 0.7530 1
Fe Fe47 1 0.1145 0.1445 0.2450 1
Fe Fe48 1 0.2506 0.2495 0.9998 1
Fe Fe49 1 0.2522 0.7514 0.4999 1
Fe Fe50 1 0.3603 0.3550 0.7522 1
Fe Fe51 1 0.3609 0.8551 0.7517 1
Fe Fe52 1 0.3615 0.8530 0.2506 1
Fe Fe53 1 0.3653 0.3578 0.2463 1
Fe Fe54 1 0.5024 0.4982 0.4997 1
Fe Fe55 1 0.6107 0.1434 0.7522 1
Fe Fe56 1 0.6136 0.6432 0.2482 1
Fe Fe57 1 0.6147 0.1452 0.2463 1
Fe Fe58 1 0.6149 0.6430 0.7486 1
Fe Fe59 1 0.7544 0.7513 0.4988 1
Fe Fe60 1 0.8618 0.8555 0.2493 1
Fe Fe61 1 0.8622 0.3586 0.7519 1
Fe Fe62 1 0.8631 0.8526 0.7535 1
Fe Fe63 1 0.8643 0.3599 0.2463 1
O O64 1 0.1011 0.8537 0.0314 1
O O65 1 0.1075 0.0234 0.3515 1
O O66 1 0.1079 0.5234 0.3536 1
O O67 1 0.1087 0.5214 0.8543 1
O O68 1 0.1101 0.3653 0.0208 1
O O69 1 0.1116 0.3605 0.5254 1
O O70 1 0.1127 0.8654 0.5203 1
O O71 1 0.1142 0.0173 0.8570 1
O O72 1 0.1289 0.6472 0.9734 1
O O73 1 0.1335 0.6385 0.4772 1
O O74 1 0.1337 0.1433 0.4736 1
O O75 1 0.1337 0.1325 0.9784 1
O O76 1 0.1716 0.8124 0.7567 1
O O77 1 0.1751 0.3172 0.7500 1
O O78 1 0.1757 0.8211 0.2439 1
O O79 1 0.1797 0.3191 0.2420 1
O O80 1 0.1986 0.6422 0.6377 1
O O81 1 0.2096 0.1327 0.1353 1
O O82 1 0.2130 0.1257 0.6459 1
O O83 1 0.2167 0.6199 0.1446 1
O O84 1 0.3445 0.8613 0.3620 1
O O85 1 0.3469 0.3661 0.8620 1
O O86 1 0.3511 0.8688 0.0277 1
O O87 1 0.3549 0.3690 0.3544 1
O O88 1 0.3556 0.3707 0.0263 1
O O89 1 0.3578 0.8752 0.8571 1
O O90 1 0.3610 0.8697 0.5250 1
O O91 1 0.3623 0.3643 0.5208 1
O O92 1 0.3794 0.6336 0.9776 1
O O93 1 0.3832 0.1304 0.9725 1
O O94 1 0.3841 0.1347 0.4752 1
O O95 1 0.3843 0.6321 0.4811 1
O O96 1 0.4210 0.1800 0.7576 1
O O97 1 0.4256 0.1829 0.2494 1
O O98 1 0.4264 0.6814 0.2526 1
O O99 1 0.4266 0.6832 0.7482 1
O O100 1 0.4499 0.4734 0.6403 1
O O101 1 0.4638 0.9776 0.6465 1
O O102 1 0.4668 0.9786 0.1485 1
O O103 1 0.4748 0.4804 0.1446 1
O O104 1 0.5916 0.5240 0.3613 1
O O105 1 0.6035 0.0231 0.3538 1
O O106 1 0.6058 0.8575 0.0292 1
O O107 1 0.6078 0.3609 0.0247 1
O O108 1 0.6108 0.3567 0.5243 1
O O109 1 0.6115 0.0190 0.8563 1
O O110 1 0.6123 0.8650 0.5207 1
O O111 1 0.6136 0.5225 0.8542 1
O O112 1 0.6289 0.1406 0.9790 1
O O113 1 0.6345 0.6402 0.4779 1
O O114 1 0.6352 0.1417 0.4739 1
O O115 1 0.6352 0.6418 0.9730 1
O O116 1 0.6734 0.3188 0.7498 1
O O117 1 0.6746 0.8186 0.2459 1
O O118 1 0.6778 0.3205 0.2437 1
O O119 1 0.6787 0.8150 0.7493 1
O O120 1 0.7024 0.6367 0.6362 1
O O121 1 0.7127 0.1293 0.6456 1
O O122 1 0.7188 0.1222 0.1437 1
O O123 1 0.7234 0.6198 0.1465 1
O O124 1 0.8434 0.8612 0.3610 1
O O125 1 0.8515 0.8632 0.0325 1
O O126 1 0.8529 0.3700 0.0277 1
O O127 1 0.8553 0.3746 0.3538 1
O O128 1 0.8568 0.3729 0.8586 1
O O129 1 0.8604 0.3661 0.5234 1
O O130 1 0.8634 0.8692 0.5220 1
O O131 1 0.8689 0.8760 0.8556 1
O O132 1 0.8825 0.1330 0.9768 1
O O133 1 0.8829 0.6370 0.9704 1
O O134 1 0.8849 0.1352 0.4739 1
O O135 1 0.8859 0.6305 0.4748 1
O O136 1 0.9168 0.6761 0.7551 1
O O137 1 0.9249 0.6837 0.2455 1
O O138 1 0.9259 0.1845 0.2500 1
O O139 1 0.9275 0.1859 0.7511 1
O O140 1 0.9599 0.4788 0.6446 1
O O141 1 0.9616 0.9763 0.6465 1
O O142 1 0.9690 0.9781 0.1475 1
O O143 1 0.9720 0.4827 0.1432 1
] | 0.989 | 0.197 | 0.3129 | 0.1543 |
MP | LiNbWO6 | data_[Li4Nb4W4O24]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3362]
_cell_length_b [7.4275]
_cell_length_c [10.4613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiNbWO6]
_chemical_formula_sum '[Li4 Nb4 W4 O24]'
_cell_volume [570.0360]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Nb Nb1 4 0.2500 0.2500 0.2500 1
W W2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1892 0.4412 0.1219 1
O O4 4 0.0000 0.2500 0.3279 1
O O5 4 0.0000 0.2500 0.9443 1
] | 2.864 | 0.099 | 0.5373 | 0.0922 |
MP | La9Al5Se21 | data_[La54Al30Se126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [18.4920]
_cell_length_b [18.4920]
_cell_length_c [18.8685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [La9Al5Se21]
_chemical_formula_sum '[La54 Al30 Se126]'
_cell_volume [5587.7374]
_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
[
La La0 9 0.0318 0.2010 0.0819 1
La La1 9 0.0322 0.2037 0.7516 1
La La2 9 0.0323 0.2011 0.4162 1
La La3 9 0.1620 0.6989 0.9181 1
La La4 9 0.1637 0.6980 0.2483 1
La La5 9 0.1648 0.6995 0.5832 1
Al Al6 9 0.0000 0.6668 0.3886 1
Al Al7 9 0.0000 0.3328 0.5552 1
Al Al8 3 0.0000 0.0000 0.1612 1
Al Al9 3 0.0000 0.0000 0.3484 1
Al Al10 3 0.0000 0.0000 0.6612 1
Al Al11 3 0.0000 0.0000 0.8484 1
Se Se12 9 0.0001 0.6650 0.1803 1
Se Se13 9 0.0020 0.3339 0.0136 1
Se Se14 9 0.0186 0.1279 0.5981 1
Se Se15 9 0.0188 0.5572 0.0058 1
Se Se16 9 0.0193 0.1217 0.2582 1
Se Se17 9 0.0212 0.5591 0.3399 1
Se Se18 9 0.0220 0.1301 0.9150 1
Se Se19 9 0.0246 0.5608 0.6728 1
Se Se20 9 0.1217 0.1027 0.7582 1
Se Se21 9 0.1278 0.1091 0.0981 1
Se Se22 9 0.1286 0.3522 0.5066 1
Se Se23 9 0.1293 0.3576 0.8394 1
Se Se24 9 0.1295 0.3550 0.1726 1
Se Se25 9 0.1301 0.1081 0.4150 1
] | 1.694 | 0.0 | 0.4191 | 0.0 |
MP | ZnAg2(PS3)2 | data_[Zn8Ag16P16S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.3448]
_cell_length_b [10.9523]
_cell_length_c [27.4143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnAg2(PS3)2]
_chemical_formula_sum '[Zn8 Ag16 P16 S48]'
_cell_volume [1893.9355]
_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
[
Zn Zn0 8 0.1141 0.0682 0.1259 1
Ag Ag1 8 0.1077 0.4105 0.0600 1
Ag Ag2 8 0.1402 0.3922 0.1870 1
P P3 8 0.1153 0.2599 0.5831 1
P P4 8 0.1376 0.2717 0.6666 1
S S5 8 0.0030 0.0883 0.5634 1
S S6 8 0.0834 0.2131 0.4356 1
S S7 8 0.0918 0.3933 0.9428 1
S S8 8 0.1595 0.0870 0.3130 1
S S9 8 0.1625 0.3044 0.8142 1
S S10 8 0.2491 0.3936 0.3076 1
] | 1.768 | 0.009 | 0.4283 | 0.014 |
MP | VFeSbO6 | data_[V2Fe2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [4.6376]
_cell_length_b [4.6376]
_cell_length_c [9.2644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [VFeSbO6]
_chemical_formula_sum '[V2 Fe2 Sb2 O12]'
_cell_volume [199.2500]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.5008 1
Fe Fe1 2 0.0000 0.0000 0.1688 1
Sb Sb2 2 0.0000 0.0000 0.8338 1
O O3 4 0.1915 0.1915 0.6635 1
O O4 4 0.1941 0.1941 0.3369 1
O O5 4 0.2022 0.2022 0.9981 1
] | 0.202 | 0.005 | 0.109 | 0.0088 |
MP | LiSnP2O7 | data_[Li4Sn4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3035]
_cell_length_b [8.7938]
_cell_length_c [9.2254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiSnP2O7]
_chemical_formula_sum '[Li4 Sn4 P8 O28]'
_cell_volume [546.0156]
_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 0.2878 0.0483 0.1731 1
Sn Sn1 4 0.2510 0.0776 0.6179 1
P P2 4 0.0668 0.7401 0.2479 1
P P3 4 0.4643 0.7256 0.5298 1
O O4 4 0.0293 0.6029 0.1259 1
O O5 4 0.1135 0.2401 0.2029 1
O O6 4 0.1191 0.6129 0.6943 1
O O7 4 0.2504 0.6772 0.4015 1
O O8 4 0.3880 0.2248 0.0533 1
O O9 4 0.4593 0.6195 0.1038 1
O O10 4 0.4936 0.0927 0.8519 1
] | 0.073 | 0.093 | 0.0506 | 0.0879 |
MP | Co2OF3 | data_[Co20O10F30]
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 [Amm2]
_cell_length_a [15.9012]
_cell_length_b [6.8079]
_cell_length_c [6.4143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Co2OF3]
_chemical_formula_sum '[Co20 O10 F30]'
_cell_volume [694.3698]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.1002 0.0000 0.9760 1
Co Co1 4 0.2000 0.0000 0.5001 1
Co Co2 4 0.2999 0.0000 0.0246 1
Co Co3 4 0.3999 0.0000 0.4807 1
Co Co4 2 0.0000 0.0000 0.5201 1
Co Co5 2 0.5000 0.0000 0.0177 1
O O6 4 0.1021 0.0000 0.6983 1
O O7 4 0.2979 0.0000 0.3021 1
O O8 2 0.5000 0.0000 0.2965 1
F F9 8 0.2000 0.1942 0.0002 1
F F10 8 0.3998 0.1947 0.9983 1
F F11 4 0.0000 0.1946 0.0006 1
F F12 4 0.0984 0.0000 0.2890 1
F F13 4 0.3017 0.0000 0.7113 1
F F14 2 0.5000 0.0000 0.7064 1
] | 0.569 | 0.075 | 0.223 | 0.0745 |
MP | Na2Cr2O7 | data_[Na8Cr8O28]
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 [P-1]
_cell_length_a [7.7721]
_cell_length_b [9.4920]
_cell_length_c [10.1502]
_cell_angle_alpha [75.7395]
_cell_angle_beta [70.0661]
_cell_angle_gamma [70.3579]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Cr2O7]
_chemical_formula_sum '[Na8 Cr8 O28]'
_cell_volume [655.6018]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0247 0.1020 0.7408 1
Na Na1 2 0.0261 0.2638 0.3520 1
Na Na2 2 0.4661 0.3936 0.7738 1
Na Na3 2 0.4679 0.7852 0.8262 1
Cr Cr4 2 0.1679 0.5911 0.0808 1
Cr Cr5 2 0.2058 0.1522 0.9885 1
Cr Cr6 2 0.2981 0.3714 0.5286 1
Cr Cr7 2 0.3246 0.9091 0.4419 1
O O8 2 0.0799 0.3242 0.9007 1
O O9 2 0.0836 0.1235 0.1549 1
O O10 2 0.1096 0.3161 0.5537 1
O O11 2 0.1499 0.8622 0.4239 1
O O12 2 0.1976 0.4178 0.1632 1
O O13 2 0.2289 0.0138 0.9077 1
O O14 2 0.2428 0.5250 0.5978 1
O O15 2 0.2452 0.6900 0.1489 1
O O16 2 0.2841 0.9161 0.6092 1
O O17 2 0.2874 0.5923 0.9125 1
O O18 2 0.3351 0.0744 0.3475 1
O O19 2 0.4092 0.3974 0.3600 1
O O20 2 0.4113 0.1748 0.9736 1
O O21 2 0.4563 0.2301 0.6209 1
] | 2.526 | 0.0 | 0.5079 | 0.0 |
MP | LiSn(SO4)2 | data_[Li8Sn8S16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.8451]
_cell_length_b [9.4704]
_cell_length_c [14.8243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiSn(SO4)2]
_chemical_formula_sum '[Li8 Sn8 S16 O64]'
_cell_volume [1382.0957]
_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 2 0.0475 0.4848 0.3716 1
Li Li1 2 0.2273 0.1925 0.3727 1
Li Li2 2 0.7034 0.2111 0.1310 1
Li Li3 2 0.7958 0.2872 0.6317 1
Sn Sn4 2 0.1464 0.3469 0.1184 1
Sn Sn5 2 0.3578 0.1499 0.6229 1
Sn Sn6 2 0.6376 0.3573 0.3717 1
Sn Sn7 2 0.8445 0.1399 0.8759 1
S S8 2 0.0915 0.3322 0.7219 1
S S9 2 0.1560 0.0555 0.9984 1
S S10 2 0.3296 0.4366 0.4904 1
S S11 2 0.4096 0.1697 0.2253 1
S S12 2 0.5675 0.3199 0.7648 1
S S13 2 0.6486 0.0646 0.5216 1
S S14 2 0.8525 0.4365 0.0165 1
S S15 2 0.9434 0.1886 0.2644 1
O O16 2 0.0076 0.0526 0.9911 1
O O17 2 0.0096 0.4314 0.0247 1
O O18 2 0.0235 0.2672 0.3332 1
O O19 2 0.0514 0.3145 0.8165 1
O O20 2 0.1091 0.4950 0.7150 1
O O21 2 0.1930 0.0285 0.5837 1
O O22 2 0.2049 0.2062 0.0168 1
O O23 2 0.2270 0.0018 0.9205 1
O O24 2 0.2294 0.2665 0.7093 1
O O25 2 0.2420 0.4696 0.4138 1
O O26 2 0.2673 0.2316 0.2097 1
O O27 2 0.2963 0.2822 0.5139 1
O O28 2 0.2984 0.4779 0.0743 1
O O29 2 0.3975 0.0108 0.2173 1
O O30 2 0.4362 0.1984 0.3218 1
O O31 2 0.4748 0.4532 0.4753 1
O O32 2 0.4925 0.0668 0.5288 1
O O33 2 0.5005 0.2515 0.8385 1
O O34 2 0.5033 0.2821 0.6710 1
O O35 2 0.5075 0.2285 0.1636 1
O O36 2 0.5614 0.4775 0.7672 1
O O37 2 0.6731 0.0011 0.4312 1
O O38 2 0.7005 0.2116 0.5224 1
O O39 2 0.7077 0.0163 0.0959 1
O O40 2 0.7130 0.2754 0.7541 1
O O41 2 0.7946 0.4806 0.5887 1
O O42 2 0.7970 0.2910 0.0180 1
O O43 2 0.7983 0.2327 0.2601 1
O O44 2 0.8364 0.4994 0.9245 1
O O45 2 0.9572 0.0354 0.2758 1
O O46 2 0.9943 0.2799 0.6559 1
O O47 2 0.9949 0.2246 0.1692 1
] | 2.411 | 0.018 | 0.4972 | 0.0243 |
MP | KUSiHO6 | data_[K2U2Si2H2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
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 [P2_1]
_cell_length_a [6.7351]
_cell_length_b [7.1013]
_cell_length_c [6.7610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KUSiHO6]
_chemical_formula_sum '[K2 U2 Si2 H2 O12]'
_cell_volume [311.9930]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2014 0.2027 0.5777 1
U U1 2 0.1409 0.5323 0.0187 1
Si Si2 2 0.3517 0.0316 0.0924 1
H H3 2 0.4175 0.5904 0.5926 1
O O4 2 0.0847 0.5389 0.7358 1
O O5 2 0.1786 0.5201 0.2994 1
O O6 2 0.1870 0.2053 0.0134 1
O O7 2 0.1911 0.8533 0.0422 1
O O8 2 0.4472 0.0362 0.3462 1
O O9 2 0.4723 0.5282 0.0313 1
] | 2.169 | 0.014 | 0.4732 | 0.0199 |
MP | Ho4MgNi | data_[Ho64Mg16Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [13.5397]
_cell_length_b [13.5397]
_cell_length_c [13.5397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ho4MgNi]
_chemical_formula_sum '[Ho64 Mg16 Ni16]'
_cell_volume [2482.1350]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 24 0.0000 0.0000 0.1872 1
Ho Ho1 24 0.0644 0.2500 0.2500 1
Ho Ho2 16 0.1528 0.3472 0.8472 1
Mg Mg3 16 0.0803 0.4197 0.0803 1
Ni Ni4 16 0.1423 0.1423 0.8577 1
] | 0.036 | 0.0 | 0.0291 | 0.0 |
MP | Cd(BiO2)2 | data_[Cd16Bi32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [14.7309]
_cell_length_b [14.7309]
_cell_length_c [9.5109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Cd(BiO2)2]
_chemical_formula_sum '[Cd16 Bi32 O64]'
_cell_volume [2063.8549]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 16 0.1093 0.2500 0.1250 1
Bi Bi1 16 0.0000 0.1410 0.8487 1
Bi Bi2 16 0.1580 0.1580 0.5000 1
O O3 32 0.1539 0.1969 0.7414 1
O O4 16 0.0000 0.2291 0.3117 1
O O5 16 0.1070 0.1070 0.0000 1
] | 2.764 | 0.007 | 0.5289 | 0.0115 |
MP | RbSbCl6 | data_[Rb4Sb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5080]
_cell_length_b [6.6384]
_cell_length_c [12.6780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbSbCl6]
_chemical_formula_sum '[Rb4 Sb4 Cl24]'
_cell_volume [1030.0417]
_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 0.0000 0.1161 0.2500 1
Sb Sb1 4 0.2500 0.2500 0.0000 1
Cl Cl2 8 0.0800 0.3784 0.8945 1
Cl Cl3 8 0.1538 0.0467 0.5397 1
Cl Cl4 8 0.2147 0.4138 0.1596 1
] | 2.064 | 0.0 | 0.4621 | 0.0 |
MP | La5TlSe8 | data_[La10Tl2Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.2061]
_cell_length_b [9.2061]
_cell_length_c [9.1047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [La5TlSe8]
_chemical_formula_sum '[La10 Tl2 Se16]'
_cell_volume [771.6387]
_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 8 0.1309 0.2519 0.3705 1
La La1 2 0.0000 0.5000 0.7500 1
Tl Tl2 2 0.0000 0.0000 0.0000 1
Se Se3 8 0.0760 0.1808 0.6893 1
Se Se4 8 0.0787 0.3370 0.0498 1
] | 1.3 | 0.0 | 0.3647 | 0.0 |
MP | NaFeP2O7 | data_[Na4Fe4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4240]
_cell_length_b [8.0404]
_cell_length_c [9.6919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7164]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaFeP2O7]
_chemical_formula_sum '[Na4 Fe4 P8 O28]'
_cell_volume [537.4661]
_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 0.2875 0.5242 0.2912 1
Fe Fe1 4 0.2589 0.5086 0.7499 1
P P2 4 0.0722 0.7451 0.4545 1
P P3 4 0.3279 0.2115 0.5472 1
O O4 4 0.0111 0.5854 0.3615 1
O O5 4 0.1243 0.1541 0.5616 1
O O6 4 0.1815 0.6359 0.8924 1
O O7 4 0.1854 0.7142 0.6196 1
O O8 4 0.3085 0.2003 0.3850 1
O O9 4 0.3646 0.1075 0.1030 1
O O10 4 0.4674 0.0872 0.6520 1
] | 2.525 | 0.002 | 0.5079 | 0.0042 |
MP | K2TaNbO6 | data_[K2Ta1Nb1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0515]
_cell_length_b [4.0515]
_cell_length_c [8.0999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [K2TaNbO6]
_chemical_formula_sum '[K2 Ta1 Nb1 O6]'
_cell_volume [132.9570]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.5000 0.5000 0.2512 1
Ta Ta1 1 0.0000 0.0000 0.0000 1
Nb Nb2 1 0.0000 0.0000 0.5000 1
O O3 2 0.0000 0.0000 0.2480 1
O O4 2 0.0000 0.5000 0.0000 1
O O5 2 0.0000 0.5000 0.5000 1
] | 1.315 | 0.007 | 0.367 | 0.0115 |
MP | Na3LiY3P3CO15F2 | data_[Na12Li4Y12P12C4O60F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [11.2480]
_cell_length_b [11.2480]
_cell_length_c [11.2480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Na3LiY3P3CO15F2]
_chemical_formula_sum '[Na12 Li4 Y12 P12 C4 O60 F8]'
_cell_volume [1423.0598]
_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 12 0.0100 0.3345 0.3345 1
Li Li1 4 0.1978 0.1978 0.8022 1
Y Y2 6 0.0000 0.0000 0.3158 1
Y Y3 6 0.2544 0.5000 0.5000 1
P P4 12 0.1862 0.1862 0.5151 1
C C5 4 0.1173 0.1173 0.1173 1
O O6 24 0.1551 0.3195 0.5002 1
O O7 12 0.0227 0.1635 0.1635 1
O O8 12 0.1166 0.1166 0.4185 1
O O9 12 0.1452 0.1452 0.6422 1
F F10 4 0.3825 0.3825 0.6175 1
F F11 4 0.3886 0.3886 0.3886 1
] | 4.518 | 0.0 | 0.6478 | 0.0 |
MP | Na5V3O12 | data_[Na20V12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [5.7905]
_cell_length_b [9.7111]
_cell_length_c [21.3004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Na5V3O12]
_chemical_formula_sum '[Na20 V12 O48]'
_cell_volume [1197.7624]
_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 0.0064 0.4692 0.8327 1
Na Na1 8 0.0257 0.1793 0.0572 1
Na Na2 4 0.0153 0.5000 0.0000 1
V V3 8 0.0064 0.1419 0.5972 1
V V4 4 0.0000 0.1053 0.7500 1
O O5 8 0.0223 0.2118 0.6780 1
O O6 8 0.0403 0.2717 0.1593 1
O O7 8 0.0640 0.2700 0.5442 1
O O8 8 0.2038 0.0116 0.5861 1
O O9 8 0.2309 0.0028 0.7545 1
O O10 8 0.2361 0.4255 0.4163 1
] | 0.251 | 0.191 | 0.1275 | 0.1509 |
MP | Tb2Se3 | data_[Tb8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.2116]
_cell_length_b [4.0500]
_cell_length_c [11.0242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tb2Se3]
_chemical_formula_sum '[Tb8 Se12]'
_cell_volume [500.5717]
_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
[
Tb Tb0 4 0.0126 0.7500 0.6874 1
Tb Tb1 4 0.1938 0.7500 0.0014 1
Se Se2 4 0.0445 0.2500 0.8746 1
Se Se3 4 0.1190 0.7500 0.4440 1
Se Se4 4 0.2268 0.2500 0.1959 1
] | 0.341 | 0.0 | 0.1583 | 0.0 |
MP | V2O3F | data_[V12O18F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.8159]
_cell_length_b [6.8703]
_cell_length_c [7.0911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V2O3F]
_chemical_formula_sum '[V12 O18 F6]'
_cell_volume [399.6875]
_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
[
V V0 4 0.1668 0.5038 0.1668 1
V V1 4 0.1671 0.4602 0.6674 1
V V2 2 0.0000 0.0052 0.5000 1
V V3 2 0.0000 0.0471 0.0000 1
O O4 4 0.0642 0.5006 0.3715 1
O O5 4 0.1016 0.9999 0.2943 1
O O6 4 0.1664 0.1988 0.6674 1
O O7 4 0.2303 0.0033 0.0381 1
O O8 2 0.0000 0.3079 0.0000 1
F F9 4 0.1667 0.8011 0.6651 1
F F10 2 0.0000 0.7044 0.0000 1
] | 1.217 | 0.016 | 0.3518 | 0.0221 |
MP | Re3Se4O3 | data_[Re24Se32O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.8145]
_cell_length_b [12.8145]
_cell_length_c [12.8145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Re3Se4O3]
_chemical_formula_sum '[Re24 Se32 O24]'
_cell_volume [2104.2792]
_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
[
Re Re0 24 0.0468 0.5610 0.3108 1
Se Se1 24 0.0525 0.6104 0.6881 1
Se Se2 8 0.1294 0.1294 0.1294 1
O O3 24 0.0811 0.6019 0.1893 1
] | 1.026 | 0.348 | 0.3196 | 0.2316 |
MP | LiMn2P2O9 | data_[Li4Mn8P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.9003]
_cell_length_b [6.3008]
_cell_length_c [7.5310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMn2P2O9]
_chemical_formula_sum '[Li4 Mn8 P8 O36]'
_cell_volume [659.5911]
_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 0.2206 0.2500 0.0613 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
Mn Mn2 4 0.1218 0.2500 0.6472 1
P P3 4 0.0671 0.7500 0.6336 1
P P4 4 0.1930 0.7500 0.1061 1
O O5 8 0.1322 0.5453 0.0950 1
O O6 8 0.1369 0.5590 0.6257 1
O O7 4 0.0033 0.2500 0.5218 1
O O8 4 0.0149 0.7500 0.8151 1
O O9 4 0.0518 0.2500 0.8705 1
O O10 4 0.2250 0.2500 0.4638 1
O O11 4 0.2439 0.2500 0.7802 1
] | 0.004 | 0.025 | 0.0051 | 0.0315 |
MP | La2Si4CN6 | data_[La8Si16C4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2288]
_cell_length_b [6.0411]
_cell_length_c [10.5913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La2Si4CN6]
_chemical_formula_sum '[La8 Si16 C4 N24]'
_cell_volume [654.4647]
_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 0.0491 0.7500 0.6041 1
La La1 4 0.0927 0.2500 0.0607 1
Si Si2 8 0.2274 0.5034 0.8299 1
Si Si3 4 0.0176 0.7500 0.2387 1
Si Si4 4 0.2018 0.2500 0.5755 1
C C5 4 0.2051 0.7500 0.2359 1
N N6 8 0.0542 0.0198 0.8352 1
N N7 8 0.2203 0.0092 0.4865 1
N N8 4 0.0340 0.2500 0.6073 1
N N9 4 0.2312 0.2500 0.2530 1
] | 2.336 | 0.0 | 0.49 | 0.0 |
MP | KPr9(Si3O13)2 | data_[K1Pr9Si6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.7172]
_cell_length_b [9.7172]
_cell_length_c [7.2173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [KPr9(Si3O13)2]
_chemical_formula_sum '[K1 Pr9 Si6 O26]'
_cell_volume [590.1824]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.4988 1
Pr Pr1 3 0.0923 0.6581 0.7485 1
Pr Pr2 3 0.0999 0.4209 0.2515 1
Pr Pr3 1 0.0000 0.0000 0.9977 1
Pr Pr4 1 0.6667 0.3333 0.4991 1
Pr Pr5 1 0.6667 0.3333 0.9994 1
Si Si6 3 0.3066 0.0381 0.7534 1
Si Si7 3 0.3653 0.3001 0.2440 1
O O8 3 0.0207 0.8258 0.2289 1
O O9 3 0.0825 0.3283 0.9343 1
O O10 3 0.0826 0.3385 0.5740 1
O O11 3 0.2193 0.1440 0.7692 1
O O12 3 0.4259 0.4126 0.4323 1
O O13 3 0.4391 0.4220 0.0646 1
O O14 3 0.4606 0.1984 0.2494 1
O O15 3 0.5023 0.1547 0.7494 1
O O16 1 0.3333 0.6667 0.2512 1
O O17 1 0.3333 0.6667 0.7559 1
] | 4.439 | 0.0 | 0.6435 | 0.0 |
MP | Na3Sr4Cr5F26 | data_[Na24Sr32Cr40F208]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.3224]
_cell_length_b [7.5812]
_cell_length_c [29.3783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3Sr4Cr5F26]
_chemical_formula_sum '[Na24 Sr32 Cr40 F208]'
_cell_volume [4281.7054]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1236 0.0076 0.8740 1
Na Na1 8 0.2471 0.0002 0.9976 1
Na Na2 4 0.0000 0.0031 0.7500 1
Na Na3 4 0.0000 0.4983 0.7500 1
Sr Sr4 8 0.0639 0.2524 0.9935 1
Sr Sr5 8 0.0880 0.2085 0.1504 1
Sr Sr6 8 0.1668 0.2526 0.5933 1
Sr Sr7 8 0.1956 0.2088 0.7536 1
Cr Cr8 8 0.0349 0.2557 0.6573 1
Cr Cr9 8 0.0819 0.2112 0.4656 1
Cr Cr10 8 0.1373 0.5011 0.8874 1
Cr Cr11 8 0.1559 0.2478 0.2797 1
Cr Cr12 8 0.2163 0.2870 0.1007 1
F F13 8 0.0048 0.9790 0.3398 1
F F14 8 0.0149 0.8450 0.5677 1
F F15 8 0.0199 0.2503 0.5891 1
F F16 8 0.0480 0.4212 0.4871 1
F F17 8 0.0540 0.3687 0.8482 1
F F18 8 0.0599 0.7372 0.2281 1
F F19 8 0.0626 0.7362 0.7322 1
F F20 8 0.0725 0.0940 0.5215 1
F F21 8 0.0792 0.4789 0.6588 1
F F22 8 0.0831 0.3073 0.4025 1
F F23 8 0.1162 0.0115 0.9494 1
F F24 8 0.1215 0.3708 0.3257 1
F F25 8 0.1222 0.1360 0.6663 1
F F26 8 0.1270 0.4057 0.0782 1
F F27 8 0.1290 0.0168 0.2973 1
F F28 8 0.1404 0.3827 0.9447 1
F F29 8 0.1685 0.0729 0.1082 1
F F30 8 0.1757 0.2718 0.5050 1
F F31 8 0.1850 0.1241 0.2313 1
F F32 8 0.1861 0.4661 0.2580 1
F F33 8 0.1883 0.3085 0.8691 1
F F34 8 0.2031 0.2261 0.0345 1
F F35 8 0.2186 0.3420 0.1658 1
F F36 8 0.2223 0.3792 0.4174 1
F F37 8 0.2421 0.0081 0.4088 1
F F38 8 0.2495 0.2742 0.6783 1
] | 3.346 | 0.009 | 0.5743 | 0.014 |
MP | K6Ti2S6O | data_[K24Ti8S24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.4663]
_cell_length_b [10.4756]
_cell_length_c [13.1238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8756]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K6Ti2S6O]
_chemical_formula_sum '[K24 Ti8 S24 O4]'
_cell_volume [1780.7280]
_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 0.0047 0.6583 0.3962 1
K K1 4 0.0869 0.5239 0.1604 1
K K2 4 0.2034 0.2352 0.4352 1
K K3 4 0.2859 0.7165 0.5836 1
K K4 4 0.4060 0.0448 0.8301 1
K K5 4 0.4693 0.6678 0.8970 1
Ti Ti6 4 0.1784 0.6302 0.7930 1
Ti Ti7 4 0.3380 0.1094 0.2166 1
S S8 4 0.0331 0.6467 0.6549 1
S S9 4 0.1420 0.5582 0.9415 1
S S10 4 0.2247 0.2263 0.6947 1
S S11 4 0.2473 0.6742 0.3321 1
S S12 4 0.3749 0.0733 0.0618 1
S S13 4 0.4888 0.1499 0.3425 1
O O14 4 0.2810 0.5380 0.7559 1
] | 2.517 | 0.0 | 0.5071 | 0.0 |
MP | SrMo2(AsO6)2 | data_[Sr2Mo4As4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6822]
_cell_length_b [7.0344]
_cell_length_c [10.6826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrMo2(AsO6)2]
_chemical_formula_sum '[Sr2 Mo4 As4 O24]'
_cell_volume [501.9841]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.5000 0.0000 0.5000 1
Mo Mo1 4 0.2485 0.5476 0.3359 1
As As2 4 0.2576 0.5417 0.6552 1
O O3 4 0.0399 0.0909 0.1400 1
O O4 4 0.2433 0.0066 0.6770 1
O O5 4 0.2574 0.6467 0.8004 1
O O6 4 0.2769 0.6857 0.5269 1
O O7 4 0.2855 0.1764 0.9034 1
O O8 4 0.4523 0.1202 0.1604 1
] | 2.693 | 0.035 | 0.5228 | 0.0411 |
MP | Rb2Cu(Cl2O)2 | data_[Rb4Cu2Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.4124]
_cell_length_b [7.4124]
_cell_length_c [8.6353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Rb2Cu(Cl2O)2]
_chemical_formula_sum '[Rb4 Cu2 Cl8 O4]'
_cell_volume [474.4552]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.2123 0.2123 0.0000 1
Cl Cl3 4 0.2222 0.2222 0.5000 1
O O4 4 0.0000 0.0000 0.2042 1
] | 0.033 | 0.637 | 0.0272 | 0.3457 |
MP | CsFeO2 | data_[Cs8Fe8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.6583]
_cell_length_b [8.6583]
_cell_length_c [8.6583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CsFeO2]
_chemical_formula_sum '[Cs8 Fe8 O16]'
_cell_volume [649.0780]
_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 8 0.0000 0.0000 0.0000 1
Fe Fe1 8 0.0000 0.0000 0.5000 1
O O2 16 0.1250 0.1250 0.6250 1
] | 1.976 | 0.0 | 0.4525 | 0.0 |
MP | HfMg30CoO32 | data_[Hf1Mg30Co1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5735]
_cell_length_b [8.5735]
_cell_length_c [8.5746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HfMg30CoO32]
_chemical_formula_sum '[Hf1 Mg30 Co1 O32]'
_cell_volume [630.2747]
_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
[
Hf Hf0 1 0.0000 0.0000 0.5000 1
Mg Mg1 8 0.0000 0.2541 0.2415 1
Mg Mg2 8 0.2505 0.5000 0.2485 1
Mg Mg3 4 0.2482 0.2482 0.0000 1
Mg Mg4 4 0.2542 0.2542 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Co Co9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2487 0.2487 0.2512 1
O O11 4 0.0000 0.2520 0.5000 1
O O12 4 0.0000 0.2619 0.0000 1
O O13 4 0.0000 0.5000 0.2522 1
O O14 4 0.2503 0.5000 0.5000 1
O O15 4 0.2512 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2610 1
O O17 2 0.5000 0.5000 0.2510 1
] | 0.006 | 0.089 | 0.007 | 0.0849 |
MP | Ag2C4I3N | data_[Ag8C16I12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.1188]
_cell_length_b [7.4593]
_cell_length_c [9.2483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ag2C4I3N]
_chemical_formula_sum '[Ag8 C16 I12 N4]'
_cell_volume [1180.9480]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0820 0.0448 0.0312 1
C C1 8 0.1024 0.1216 0.6092 1
C C2 4 0.0431 0.2500 0.5987 1
C C3 4 0.2237 0.2500 0.4679 1
I I4 4 0.0535 0.7500 0.8501 1
I I5 4 0.0745 0.7500 0.3602 1
I I6 4 0.2155 0.2500 0.0422 1
N N7 4 0.1668 0.2500 0.5480 1
] | 1.089 | 1.092 | 0.3306 | 0.4776 |
MP | LiV2(PO4)3 | data_[Li4V8P12O48]
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/c]
_cell_length_a [8.5193]
_cell_length_b [8.5856]
_cell_length_c [12.1126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiV2(PO4)3]
_chemical_formula_sum '[Li4 V8 P12 O48]'
_cell_volume [885.9151]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.5000 0.5000 0.0000 1
V V2 4 0.2189 0.4983 0.8557 1
V V3 4 0.2814 0.0016 0.1401 1
P P4 4 0.1475 0.3564 0.1048 1
P P5 4 0.3542 0.1454 0.3949 1
P P6 2 0.0000 0.2069 0.7500 1
P P7 2 0.5000 0.2886 0.7500 1
O O8 4 0.0256 0.4075 0.3975 1
O O9 4 0.0762 0.1032 0.6607 1
O O10 4 0.1239 0.3072 0.8099 1
O O11 4 0.1466 0.1769 0.0926 1
O O12 4 0.2303 0.4096 0.2122 1
O O13 4 0.2435 0.4279 0.0102 1
O O14 4 0.2543 0.0678 0.4859 1
O O15 4 0.2821 0.0905 0.2844 1
O O16 4 0.3465 0.3241 0.4085 1
O O17 4 0.3806 0.1883 0.6852 1
O O18 4 0.4221 0.3935 0.8376 1
O O19 4 0.4706 0.1022 0.0945 1
] | 1.309 | 0.0 | 0.3661 | 0.0 |
MP | LiMn2O2F3 | data_[Li4Mn8O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7960]
_cell_length_b [9.8496]
_cell_length_c [10.5756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiMn2O2F3]
_chemical_formula_sum '[Li4 Mn8 O8 F12]'
_cell_volume [395.4155]
_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 0.3311 0.2500 1
Mn Mn1 8 0.0000 0.3441 0.5581 1
O O2 8 0.0000 0.1916 0.0569 1
F F3 8 0.0000 0.4720 0.1203 1
F F4 4 0.0000 0.2507 0.7500 1
] | 0.661 | 0.029 | 0.2453 | 0.0354 |
MP | Li3FeF6 | data_[Li24Fe8F48]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.4921]
_cell_length_b [5.3840]
_cell_length_c [9.2233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6004]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3FeF6]
_chemical_formula_sum '[Li24 Fe8 F48]'
_cell_volume [867.7372]
_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 0.0816 0.2501 0.4480 1
Li Li1 8 0.1123 0.2802 0.1086 1
Li Li2 8 0.1750 0.2150 0.8227 1
Fe Fe3 4 0.0000 0.1995 0.7500 1
Fe Fe4 4 0.2500 0.2500 0.5000 1
F F5 8 0.0174 0.2411 0.9634 1
F F6 8 0.0760 0.0713 0.2638 1
F F7 8 0.0870 0.4127 0.7198 1
F F8 8 0.1656 0.0071 0.5139 1
F F9 8 0.1679 0.4980 0.9714 1
F F10 8 0.2444 0.1772 0.2954 1
] | 3.764 | 0.042 | 0.6029 | 0.0474 |
MP | TaFeO4 | data_[Ta2Fe2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.6856]
_cell_length_b [5.6997]
_cell_length_c [5.0698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [TaFeO4]
_chemical_formula_sum '[Ta2 Fe2 O8]'
_cell_volume [135.3935]
_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 0.1748 0.7500 1
Fe Fe1 2 0.5000 0.3389 0.2500 1
O O2 4 0.2239 0.1146 0.0780 1
O O3 4 0.2688 0.3818 0.5854 1
] | 0.221 | 0.008 | 0.1163 | 0.0128 |
MP | Li3Cr2Fe3O10 | data_[Li3Cr2Fe3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0995]
_cell_length_b [5.1817]
_cell_length_c [7.7991]
_cell_angle_alpha [72.6078]
_cell_angle_beta [72.1760]
_cell_angle_gamma [78.3707]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Cr2Fe3O10]
_chemical_formula_sum '[Li3 Cr2 Fe3 O10]'
_cell_volume [185.8438]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.4960 0.2230 0.5924 1
Li Li1 1 0.0000 0.5000 0.5000 1
Cr Cr2 2 0.0204 0.8941 0.6874 1
Fe Fe3 2 0.0237 0.6854 0.1047 1
Fe Fe4 1 0.5000 0.0000 0.0000 1
O O5 2 0.2029 0.5495 0.6631 1
O O6 2 0.2125 0.1142 0.4766 1
O O7 2 0.2140 0.3207 0.0638 1
O O8 2 0.2354 0.9577 0.8567 1
O O9 2 0.2479 0.7996 0.2344 1
] | 1.121 | 0.095 | 0.336 | 0.0893 |
MP | LiCaGaN2 | data_[Li4Ca4Ga4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8208]
_cell_length_b [6.9742]
_cell_length_c [5.9366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCaGaN2]
_chemical_formula_sum '[Li4 Ca4 Ga4 N8]'
_cell_volume [240.9984]
_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 0.3675 0.6057 0.9095 1
Ca Ca1 4 0.0225 0.6267 0.2425 1
Ga Ga2 4 0.3759 0.1404 0.9217 1
N N3 4 0.2595 0.1377 0.5978 1
N N4 4 0.2782 0.6115 0.5693 1
] | 2.132 | 0.0 | 0.4694 | 0.0 |
MP | Te4MoW | data_[Te8Mo2W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5567]
_cell_length_b [3.5567]
_cell_length_c [40.1360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Te4MoW]
_chemical_formula_sum '[Te8 Mo2 W2]'
_cell_volume [439.7049]
_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
[
Te Te0 2 0.3333 0.6667 0.3271 1
Te Te1 2 0.3333 0.6667 0.9513 1
Te Te2 2 0.3333 0.6667 0.2365 1
Te Te3 2 0.3333 0.6667 0.8609 1
Mo Mo4 2 0.3333 0.6667 0.0939 1
W W5 2 0.3333 0.6667 0.7182 1
] | 1.091 | 0.013 | 0.3309 | 0.0188 |
MP | VH10S2(NO4)2 | data_[V2H20S4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
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 [P2_1/c]
_cell_length_a [7.5077]
_cell_length_b [7.3480]
_cell_length_c [10.2496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.8325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VH10S2(NO4)2]
_chemical_formula_sum '[V2 H20 S4 N4 O16]'
_cell_volume [458.4171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.5000 1
H H1 4 0.2072 0.1050 0.0423 1
H H2 4 0.2804 0.7230 0.6412 1
H H3 4 0.3118 0.6700 0.0260 1
H H4 4 0.3321 0.6347 0.3927 1
H H5 4 0.4314 0.0642 0.2110 1
S S6 4 0.0316 0.1836 0.2469 1
N N7 4 0.1066 0.1793 0.4229 1
O O8 4 0.1173 0.1424 0.7145 1
O O9 4 0.2533 0.7484 0.8621 1
O O10 4 0.2982 0.6471 0.1177 1
O O11 4 0.3004 0.0058 0.1175 1
] | 0.989 | 0.264 | 0.3129 | 0.1907 |
MP | NaV3F7 | data_[Na4V12F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8239]
_cell_length_b [7.5145]
_cell_length_c [7.3931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0221]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaV3F7]
_chemical_formula_sum '[Na4 V12 F28]'
_cell_volume [590.4835]
_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 0.5000 0.0000 1
V V1 4 0.0000 0.0000 0.0000 1
V V2 4 0.2500 0.2500 0.0000 1
V V3 4 0.2500 0.2500 0.5000 1
F F4 8 0.1071 0.2235 0.0525 1
F F5 8 0.1576 0.1803 0.6648 1
F F6 8 0.1580 0.4935 0.3952 1
F F7 4 0.0000 0.1235 0.2500 1
] | 1.451 | 0.085 | 0.3868 | 0.082 |
MP | K2NaAl3F12 | data_[K8Na4Al12F48]
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
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4399]
_cell_length_b [7.0786]
_cell_length_c [12.0374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2NaAl3F12]
_chemical_formula_sum '[K8 Na4 Al12 F48]'
_cell_volume [974.7723]
_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 0.0443 0.2500 0.5737 1
K K1 4 0.0593 0.7500 0.1049 1
Na Na2 4 0.0136 0.7500 0.7289 1
Al Al3 8 0.2473 0.0003 0.8306 1
Al Al4 4 0.2067 0.2500 0.0797 1
F F5 8 0.1039 0.0394 0.7786 1
F F6 8 0.1082 0.0424 0.3791 1
F F7 8 0.1994 0.0621 0.9724 1
F F8 8 0.2046 0.0599 0.1872 1
F F9 4 0.0518 0.2500 0.0859 1
F F10 4 0.1395 0.7500 0.5780 1
F F11 4 0.2082 0.7500 0.8573 1
F F12 4 0.2110 0.7500 0.3012 1
] | 6.852 | 0.001 | 0.7528 | 0.0024 |
MP | VH8C2NO3 | data_[V8H64C16N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5535]
_cell_length_b [11.0160]
_cell_length_c [14.5148]
_cell_angle_alpha [90.1205]
_cell_angle_beta [100.3013]
_cell_angle_gamma [91.5988]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VH8C2NO3]
_chemical_formula_sum '[V8 H64 C16 N8 O24]'
_cell_volume [1187.8080]
_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
[
V V0 2 0.1418 0.0971 0.3064 1
V V1 2 0.1827 0.4128 0.3249 1
V V2 2 0.3095 0.5978 0.1675 1
V V3 2 0.3373 0.9119 0.1740 1
H H4 2 0.0166 0.8447 0.0097 1
H H5 2 0.0253 0.6905 0.3737 1
H H6 2 0.0546 0.1606 0.6507 1
H H7 2 0.0855 0.2321 0.5450 1
H H8 2 0.0886 0.0152 0.8670 1
H H9 2 0.1114 0.2932 0.0196 1
H H10 2 0.1162 0.2251 0.8512 1
H H11 2 0.1349 0.5465 0.8468 1
H H12 2 0.1535 0.7520 0.8918 1
H H13 2 0.1724 0.5473 0.9665 1
H H14 2 0.1834 0.4836 0.6614 1
H H15 2 0.1854 0.7530 0.5503 1
H H16 2 0.2037 0.1508 0.0585 1
H H17 2 0.2558 0.9390 0.6230 1
H H18 2 0.2564 0.4361 0.5612 1
H H19 2 0.2744 0.0074 0.9529 1
H H20 2 0.2770 0.3088 0.7441 1
H H21 2 0.2946 0.9610 0.5104 1
H H22 2 0.2968 0.0399 0.8402 1
H H23 2 0.3168 0.6965 0.7623 1
H H24 2 0.3348 0.2277 0.9207 1
H H25 2 0.3406 0.5164 0.9063 1
H H26 2 0.3501 0.7274 0.9758 1
H H27 2 0.3606 0.7926 0.4148 1
H H28 2 0.3783 0.2537 0.6531 1
H H29 2 0.3960 0.7416 0.6261 1
H H30 2 0.4075 0.6484 0.4667 1
H H31 2 0.4084 0.4672 0.6613 1
H H32 2 0.4366 0.2277 0.5022 1
H H33 2 0.4473 0.8137 0.8285 1
H H34 2 0.4701 0.9452 0.5982 1
H H35 2 0.4902 0.3403 0.1537 1
C C36 2 0.0841 0.2480 0.6198 1
C C37 2 0.1195 0.1972 0.0005 1
C C38 2 0.2001 0.1848 0.9125 1
C C39 2 0.2631 0.3039 0.6677 1
C C40 2 0.2787 0.7015 0.9057 1
C C41 2 0.3280 0.7815 0.5605 1
C C42 2 0.3951 0.7201 0.8314 1
C C43 2 0.4198 0.7468 0.4797 1
N N44 2 0.2163 0.0524 0.8914 1
N N45 2 0.2273 0.5691 0.9072 1
N N46 2 0.2802 0.4322 0.6351 1
N N47 2 0.3374 0.9165 0.5744 1
O O48 2 0.0286 0.5441 0.7193 1
O O49 2 0.0736 0.9128 0.6842 1
O O50 2 0.1337 0.5444 0.0912 1
O O51 2 0.1601 0.0119 0.2000 1
O O52 2 0.2122 0.2551 0.2956 1
O O53 2 0.2221 0.4321 0.4406 1
O O54 2 0.2715 0.0353 0.4008 1
O O55 2 0.2755 0.7554 0.1972 1
O O56 2 0.3468 0.5071 0.2764 1
O O57 2 0.3494 0.9294 0.0610 1
O O58 2 0.4615 0.0498 0.7624 1
O O59 2 0.4946 0.5873 0.1197 1
] | 3.032 | 0.127 | 0.5507 | 0.1113 |
MP | Cs2NaAu3(CN)6 | data_[Cs4Na2Au6C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.3077]
_cell_length_b [7.3077]
_cell_length_c [18.4185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs2NaAu3(CN)6]
_chemical_formula_sum '[Cs4 Na2 Au6 C12 N12]'
_cell_volume [851.8171]
_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 0.3333 0.6667 0.9455 1
Na Na1 2 0.0000 0.0000 0.0000 1
Au Au2 6 0.1742 0.3483 0.2500 1
C C3 12 0.1697 0.3395 0.1419 1
N N4 12 0.1635 0.8365 0.0784 1
] | 2.588 | 0.081 | 0.5136 | 0.079 |
MP | Ba2Er2CuPtO8 | data_[Ba8Er8Cu4Pt4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.3257]
_cell_length_b [5.7116]
_cell_length_c [10.3950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2Er2CuPtO8]
_chemical_formula_sum '[Ba8 Er8 Cu4 Pt4 O32]'
_cell_volume [791.1763]
_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 0.0773 0.7500 0.9074 1
Ba Ba1 4 0.2074 0.2500 0.6850 1
Er Er2 4 0.0829 0.7500 0.5128 1
Er Er3 4 0.1413 0.2500 0.3120 1
Cu Cu4 4 0.0388 0.7500 0.2333 1
Pt Pt5 4 0.1943 0.2500 0.0319 1
O O6 8 0.0083 0.5045 0.3652 1
O O7 8 0.1139 0.0092 0.1397 1
O O8 8 0.2150 0.5092 0.4431 1
O O9 4 0.0887 0.2500 0.8901 1
O O10 4 0.2037 0.7500 0.6855 1
] | 0.271 | 0.015 | 0.1347 | 0.021 |
MP | Na5Cr2As(CO4)4 | data_[Na40Cr16As8C32O128]
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
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [13.9552]
_cell_length_b [13.9870]
_cell_length_c [14.1238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Na5Cr2As(CO4)4]
_chemical_formula_sum '[Na40 Cr16 As8 C32 O128]'
_cell_volume [2756.8543]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0084 0.2060 0.3788 1
Na Na1 16 0.0441 0.2581 0.6280 1
Na Na2 8 0.0000 0.0000 0.5792 1
Cr Cr3 16 0.1240 0.1235 0.0002 1
As As4 8 0.0000 0.0000 0.3731 1
C C5 16 0.0876 0.0876 0.7875 1
C C6 16 0.0880 0.4133 0.4604 1
O O7 16 0.0175 0.1470 0.7730 1
O O8 16 0.0177 0.3534 0.4753 1
O O9 16 0.0705 0.0702 0.4463 1
O O10 16 0.0746 0.4251 0.8118 1
O O11 16 0.1017 0.0171 0.7293 1
O O12 16 0.1035 0.4821 0.5199 1
O O13 16 0.1038 0.3518 0.1077 1
O O14 16 0.1056 0.1515 0.1390 1
] | 0.238 | 0.07 | 0.1227 | 0.0706 |
MP | CuB2(CN)8 | data_[Cu2B4C16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4139]
_cell_length_b [7.3081]
_cell_length_c [6.1054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuB2(CN)8]
_chemical_formula_sum '[Cu2 B4 C16 N16]'
_cell_volume [597.1737]
_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 0.0000 0.0000 0.5000 1
B B1 4 0.1650 0.5000 0.8500 1
C C2 8 0.1096 0.3233 0.7494 1
C C3 4 0.1609 0.5000 0.1087 1
C C4 4 0.2225 0.0000 0.2151 1
N N5 8 0.0694 0.1946 0.6759 1
N N6 4 0.1397 0.0000 0.2606 1
N N7 4 0.1587 0.5000 0.2992 1
] | 0.896 | 0.499 | 0.2953 | 0.2954 |
MP | Ga3PO7 | data_[Ga9P3O21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.0107]
_cell_length_b [8.0107]
_cell_length_c [6.8144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ga3PO7]
_chemical_formula_sum '[Ga9 P3 O21]'
_cell_volume [378.7053]
_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
[
Ga Ga0 9 0.2032 0.4064 0.3797 1
P P1 3 0.0000 0.0000 0.1251 1
O O2 9 0.0811 0.5406 0.2749 1
O O3 9 0.1063 0.2126 0.1839 1
O O4 3 0.0000 0.0000 0.8909 1
] | 3.131 | 0.02 | 0.5584 | 0.0264 |
MP | BaSnHgS4 | data_[Ba4Sn4Hg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [11.0907]
_cell_length_b [11.0434]
_cell_length_c [6.7425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [BaSnHgS4]
_chemical_formula_sum '[Ba4 Sn4 Hg4 S16]'
_cell_volume [825.8153]
_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 0.0000 0.9496 1
Sn Sn1 4 0.2500 0.2119 0.4636 1
Hg Hg2 4 0.2500 0.3286 0.0019 1
S S3 8 0.0817 0.2348 0.2345 1
S S4 4 0.2500 0.0522 0.7007 1
S S5 4 0.2500 0.4017 0.6557 1
] | 1.859 | 0.0 | 0.4391 | 0.0 |
MP | H2Os3(CO)10 | data_[H4Os6C20O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6800]
_cell_length_b [9.2061]
_cell_length_c [11.9673]
_cell_angle_alpha [91.5344]
_cell_angle_beta [98.8633]
_cell_angle_gamma [117.3258]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H2Os3(CO)10]
_chemical_formula_sum '[H4 Os6 C20 O20]'
_cell_volume [834.2375]
_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
[
H H0 2 0.0057 0.6302 0.3089 1
Os Os1 2 0.0235 0.4511 0.2487 1
H H2 2 0.0242 0.5599 0.1197 1
Os Os3 2 0.1145 0.7652 0.2026 1
Os Os4 2 0.3919 0.6862 0.2887 1
C C5 2 0.0526 0.3683 0.3900 1
C C6 2 0.0631 0.2866 0.1792 1
C C7 2 0.1019 0.2316 0.8574 1
C C8 2 0.2084 0.9610 0.3039 1
C C9 2 0.2307 0.6676 0.7844 1
C C10 2 0.2417 0.8881 0.0920 1
C C11 2 0.3539 0.7486 0.4353 1
C C12 2 0.3709 0.6198 0.1284 1
C C13 2 0.3901 0.1159 0.7038 1
C C14 2 0.4853 0.5442 0.3448 1
O O15 2 0.0726 0.3202 0.4769 1
O O16 2 0.0894 0.1882 0.1350 1
O O17 2 0.2289 0.2237 0.8954 1
O O18 2 0.2529 0.0011 0.6982 1
O O19 2 0.2599 0.0768 0.3688 1
O O20 2 0.3155 0.9576 0.0216 1
O O21 2 0.3323 0.7882 0.5220 1
O O22 2 0.3570 0.5792 0.0331 1
O O23 2 0.3834 0.7434 0.8017 1
O O24 2 0.4563 0.5409 0.6215 1
] | 1.732 | 0.226 | 0.4239 | 0.1705 |
MP | Fe2C2O7 | data_[Fe8C8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.9531]
_cell_length_b [8.6013]
_cell_length_c [16.0125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe2C2O7]
_chemical_formula_sum '[Fe8 C8 O28]'
_cell_volume [682.1368]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.0013 0.3362 0.6363 1
C C1 8 0.0002 0.3320 0.0963 1
O O2 8 0.1209 0.4651 0.0939 1
O O3 8 0.1378 0.2059 0.0953 1
O O4 8 0.2396 0.1736 0.5976 1
O O5 4 0.0000 0.3370 0.7500 1
] | 1.968 | 0.088 | 0.4516 | 0.0842 |
MP | MgIn2O4 | data_[Mg4In8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.3281]
_cell_length_b [6.4376]
_cell_length_c [8.9641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgIn2O4]
_chemical_formula_sum '[Mg4 In8 O16]'
_cell_volume [365.1766]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.2500 0.8693 1
O O3 8 0.0000 0.0243 0.2571 1
O O4 8 0.2362 0.2500 0.4873 1
] | 1.569 | 0.021 | 0.403 | 0.0275 |
MP | K2Se2O5 | data_[K32Se32O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.9834]
_cell_length_b [25.7433]
_cell_length_c [10.8738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K2Se2O5]
_chemical_formula_sum '[K32 Se32 O80]'
_cell_volume [2794.6360]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0005 0.0078 0.7915 1
K K1 8 0.0251 0.1297 0.0044 1
K K2 8 0.0406 0.7449 0.2525 1
K K3 8 0.1075 0.6259 0.9968 1
Se Se4 8 0.1739 0.1118 0.2966 1
Se Se5 8 0.1965 0.1393 0.7020 1
Se Se6 8 0.2131 0.0131 0.4917 1
Se Se7 8 0.2142 0.2392 0.5043 1
O O8 8 0.0263 0.1425 0.2784 1
O O9 8 0.0508 0.1105 0.7397 1
O O10 8 0.1032 0.0612 0.4085 1
O O11 8 0.1176 0.1873 0.5906 1
O O12 8 0.1269 0.7160 0.5033 1
O O13 8 0.1358 0.5428 0.4911 1
O O14 8 0.1962 0.0760 0.1682 1
O O15 8 0.2153 0.2117 0.1068 1
O O16 8 0.2220 0.5350 0.8871 1
O O17 8 0.2367 0.1781 0.8215 1
] | 3.555 | 0.0 | 0.589 | 0.0 |
MP | Re3(PbS3)2 | data_[Re24Pb16S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.0252]
_cell_length_b [9.5334]
_cell_length_c [11.9571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8928]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Re3(PbS3)2]
_chemical_formula_sum '[Re24 Pb16 S48]'
_cell_volume [1940.4942]
_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
[
Re Re0 8 0.1629 0.1426 0.9619 1
Re Re1 8 0.2008 0.3136 0.1307 1
Re Re2 8 0.2064 0.4007 0.9197 1
Pb Pb3 8 0.1030 0.2326 0.5224 1
Pb Pb4 4 0.0000 0.1768 0.2500 1
Pb Pb5 4 0.0000 0.3983 0.7500 1
S S6 8 0.0507 0.0078 0.8996 1
S S7 8 0.0833 0.3455 0.0164 1
S S8 8 0.1348 0.4096 0.3084 1
S S9 8 0.1645 0.0702 0.1574 1
S S10 8 0.1754 0.2335 0.7742 1
S S11 8 0.2452 0.4530 0.5763 1
] | 0.205 | 0.101 | 0.1101 | 0.0936 |
MP | LiMn(CO3)2 | data_[Li2Mn2C4O12]
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
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 [4.9411]
_cell_length_b [7.9153]
_cell_length_c [6.6375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiMn(CO3)2]
_chemical_formula_sum '[Li2 Mn2 C4 O12]'
_cell_volume [248.9809]
_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 0.1631 0.4516 0.6432 1
Mn Mn1 2 0.4940 0.5013 0.2381 1
C C2 2 0.3429 0.7538 0.3860 1
C C3 2 0.3672 0.7385 0.8726 1
O O4 2 0.2190 0.8757 0.8645 1
O O5 2 0.2215 0.6047 0.3808 1
O O6 2 0.2441 0.8885 0.4391 1
O O7 2 0.2887 0.5925 0.9139 1
O O8 2 0.3922 0.2636 0.1715 1
O O9 2 0.4235 0.2486 0.6724 1
] | 1.843 | 0.043 | 0.4372 | 0.0483 |
MP | TlInSe2 | data_[Tl4In4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.2554]
_cell_length_b [8.2554]
_cell_length_c [6.9908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TlInSe2]
_chemical_formula_sum '[Tl4 In4 Se8]'
_cell_volume [476.4316]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.0000 0.2500 1
In In1 4 0.0000 0.5000 0.2500 1
Se Se2 8 0.1707 0.3293 0.5000 1
] | 0.735 | 0.0 | 0.2621 | 0.0 |
MP | GdHO2 | data_[Gd2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.3910]
_cell_length_b [3.7455]
_cell_length_c [6.1324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [GdHO2]
_chemical_formula_sum '[Gd2 H2 O4]'
_cell_volume [95.1976]
_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
[
Gd Gd0 2 0.3355 0.7500 0.1881 1
H H1 2 0.0222 0.2500 0.4127 1
O O2 2 0.2347 0.2500 0.9508 1
O O3 2 0.2513 0.2500 0.4348 1
] | 3.071 | 0.0 | 0.5538 | 0.0 |
MP | In5Br7 | data_[In80Br112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [13.4316]
_cell_length_b [13.4316]
_cell_length_c [38.2332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [In5Br7]
_chemical_formula_sum '[In80 Br112]'
_cell_volume [6897.5995]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 8 0.0047 0.9611 0.1691 1
In In1 8 0.0048 0.7097 0.5825 1
In In2 8 0.0062 0.2601 0.2517 1
In In3 8 0.0299 0.4213 0.6935 1
In In4 8 0.0327 0.6725 0.0591 1
In In5 8 0.0454 0.7368 0.4248 1
In In6 8 0.0822 0.2816 0.8069 1
In In7 8 0.1679 0.7163 0.9427 1
In In8 8 0.2006 0.2353 0.4249 1
In In9 4 0.0092 0.0092 0.5000 1
In In10 4 0.2435 0.7565 0.2500 1
Br Br11 8 0.0241 0.6045 0.6690 1
Br Br12 8 0.0279 0.8564 0.0833 1
Br Br13 8 0.0441 0.1737 0.7510 1
Br Br14 8 0.0463 0.4260 0.0014 1
Br Br15 8 0.0729 0.2930 0.5016 1
Br Br16 8 0.0764 0.8529 0.9061 1
Br Br17 8 0.0868 0.6108 0.8433 1
Br Br18 8 0.0946 0.7250 0.3372 1
Br Br19 8 0.1121 0.6659 0.1590 1
Br Br20 8 0.1216 0.1268 0.0498 1
Br Br21 8 0.1226 0.8720 0.7002 1
Br Br22 8 0.1448 0.1725 0.1562 1
Br Br23 8 0.1546 0.2229 0.3372 1
Br Br24 8 0.1741 0.7919 0.5021 1
] | 2.142 | 0.006 | 0.4704 | 0.0101 |
MP | Cs2KRb | data_[Cs4K2Rb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [16.8306]
_cell_length_b [19.1465]
_cell_length_c [23.8087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Cs2KRb]
_chemical_formula_sum '[Cs4 K2 Rb2]'
_cell_volume [7672.2829]
_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 0.0000 0.2496 0.0000 1
K K1 2 0.0000 0.0000 0.0000 1
Rb Rb2 2 0.0000 0.5000 0.0000 1
] | 0.248 | 0.499 | 0.1264 | 0.2954 |
MP | Al2FeO4 | data_[Al56Fe28O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1283]
_cell_length_b [5.8093]
_cell_length_c [33.5317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2FeO4]
_chemical_formula_sum '[Al56 Fe28 O112]'
_cell_volume [1964.2909]
_cell_formula_units_Z [28]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0349 0.2482 0.8561 1
Al Al1 8 0.1071 0.2500 0.5715 1
Al Al2 8 0.1779 0.2500 0.2858 1
Al Al3 4 0.0237 0.5000 0.0565 1
Al Al4 4 0.0718 0.5000 0.7140 1
Al Al5 4 0.0725 0.5000 0.2146 1
Al Al6 4 0.1396 0.0000 0.9261 1
Al Al7 4 0.1431 0.0000 0.4289 1
Al Al8 4 0.2145 0.5000 0.6428 1
Al Al9 4 0.2178 0.5000 0.1439 1
Al Al10 2 0.0000 0.0000 0.0000 1
Al Al11 2 0.0000 0.0000 0.5000 1
Fe Fe12 4 0.0539 0.0000 0.6603 1
Fe Fe13 4 0.0873 0.0000 0.7663 1
Fe Fe14 4 0.1256 0.5000 0.3752 1
Fe Fe15 4 0.1639 0.5000 0.4822 1
Fe Fe16 4 0.1971 0.0000 0.0881 1
Fe Fe17 4 0.2329 0.0000 0.1961 1
Fe Fe18 4 0.2500 0.2500 0.0000 1
O O19 8 0.0110 0.2823 0.2523 1
O O20 8 0.0598 0.2184 0.4622 1
O O21 8 0.0637 0.2346 0.9606 1
O O22 8 0.1313 0.2823 0.1759 1
O O23 8 0.1555 0.2801 0.6811 1
O O24 8 0.2002 0.2232 0.8884 1
O O25 8 0.2253 0.2185 0.3951 1
O O26 4 0.0182 0.0000 0.1113 1
O O27 4 0.0280 0.0000 0.6004 1
O O28 4 0.0373 0.5000 0.1111 1
O O29 4 0.0564 0.5000 0.6050 1
O O30 4 0.0843 0.5000 0.8233 1
O O31 4 0.1039 0.5000 0.3148 1
O O32 4 0.1082 0.0000 0.8268 1
O O33 4 0.1271 0.0000 0.3193 1
O O34 4 0.1555 0.0000 0.5383 1
O O35 4 0.1614 0.0000 0.0285 1
O O36 4 0.1810 0.5000 0.5424 1
O O37 4 0.1915 0.5000 0.0433 1
O O38 4 0.2289 0.5000 0.2522 1
O O39 4 0.2474 0.5000 0.7435 1
] | 2.822 | 0.022 | 0.5338 | 0.0285 |
MP | Ho2S3 | data_[Ho8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6041]
_cell_length_b [3.8532]
_cell_length_c [10.4455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ho2S3]
_chemical_formula_sum '[Ho8 S12]'
_cell_volume [426.7951]
_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
[
Ho Ho0 4 0.0102 0.7500 0.6868 1
Ho Ho1 4 0.1920 0.7500 0.0037 1
S S2 4 0.0458 0.2500 0.8733 1
S S3 4 0.1192 0.7500 0.4446 1
S S4 4 0.2274 0.2500 0.1955 1
] | 0.611 | 0.011 | 0.2334 | 0.0164 |
MP | Li2Cr2O9 | data_[Li8Cr8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7934]
_cell_length_b [8.2598]
_cell_length_c [6.8926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Cr2O9]
_chemical_formula_sum '[Li8 Cr8 O36]'
_cell_volume [727.1182]
_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 0.1090 0.4797 0.6149 1
Cr Cr1 8 0.0973 0.2013 0.1344 1
O O2 8 0.0457 0.3241 0.9632 1
O O3 8 0.1491 0.3298 0.2988 1
O O4 8 0.1496 0.2535 0.6059 1
O O5 8 0.1849 0.0843 0.0537 1
O O6 4 0.0000 0.0858 0.2500 1
] | 0.999 | 0.41 | 0.3147 | 0.2591 |
MP | Rb3ZnBr5 | data_[Rb12Zn4Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2794]
_cell_length_b [10.6702]
_cell_length_c [13.7770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb3ZnBr5]
_chemical_formula_sum '[Rb12 Zn4 Br20]'
_cell_volume [1364.1128]
_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 0.0886 0.5211 0.3285 1
Rb Rb1 4 0.0882 0.7500 0.0460 1
Zn Zn2 4 0.1902 0.7500 0.6088 1
Br Br3 8 0.1858 0.0583 0.0644 1
Br Br4 4 0.0342 0.2500 0.4857 1
Br Br5 4 0.1353 0.7500 0.7810 1
Br Br6 4 0.1607 0.2500 0.7658 1
] | 3.864 | 0.003 | 0.6093 | 0.0058 |
MP | Sr16Fe6Co2Mo8O45 | data_[Sr16Fe6Co2Mo8O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.7000]
_cell_length_b [32.1542]
_cell_length_c [5.7120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Sr16Fe6Co2Mo8O45]
_chemical_formula_sum '[Sr16 Fe6 Co2 Mo8 O45]'
_cell_volume [1046.8661]
_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 0.0000 0.0599 0.0000 1
Sr Sr1 1 0.0000 0.1859 0.0000 1
Sr Sr2 1 0.0000 0.3109 0.0000 1
Sr Sr3 1 0.0000 0.4380 0.0000 1
Sr Sr4 1 0.0000 0.5581 0.0000 1
Sr Sr5 1 0.0000 0.6891 0.0000 1
Sr Sr6 1 0.0000 0.8084 0.0000 1
Sr Sr7 1 0.0000 0.9401 0.0000 1
Sr Sr8 1 0.5000 0.0595 0.5000 1
Sr Sr9 1 0.5000 0.1857 0.5000 1
Sr Sr10 1 0.5000 0.3102 0.5000 1
Sr Sr11 1 0.5000 0.4402 0.5000 1
Sr Sr12 1 0.5000 0.5599 0.5000 1
Sr Sr13 1 0.5000 0.6856 0.5000 1
Sr Sr14 1 0.5000 0.8092 0.5000 1
Sr Sr15 1 0.5000 0.9370 0.5000 1
Fe Fe16 1 0.0000 0.4986 0.5000 1
Fe Fe17 1 0.0000 0.7477 0.5000 1
Fe Fe18 1 0.0000 0.9984 0.5000 1
Fe Fe19 1 0.5000 0.3760 0.0000 1
Fe Fe20 1 0.5000 0.6252 0.0000 1
Fe Fe21 1 0.5000 0.8757 0.0000 1
Co Co22 1 0.0000 0.2481 0.5000 1
Co Co23 1 0.5000 0.1240 0.0000 1
Mo Mo24 1 0.0000 0.1249 0.5000 1
Mo Mo25 1 0.0000 0.3715 0.5000 1
Mo Mo26 1 0.0000 0.6223 0.5000 1
Mo Mo27 1 0.0000 0.8730 0.5000 1
Mo Mo28 1 0.5000 0.2497 0.0000 1
Mo Mo29 1 0.5000 0.4980 0.0000 1
Mo Mo30 1 0.5000 0.7479 0.0000 1
Mo Mo31 1 0.5000 0.9985 0.0000 1
O O32 2 0.2000 0.8851 0.7566 1
O O33 2 0.2006 0.6355 0.7559 1
O O34 2 0.2027 0.1262 0.7776 1
O O35 2 0.2092 0.4963 0.2201 1
O O36 2 0.2131 0.7468 0.2190 1
O O37 2 0.2151 0.3791 0.7811 1
O O38 2 0.2152 0.9977 0.2195 1
O O39 2 0.2244 0.2512 0.2009 1
O O40 2 0.2598 0.3823 0.3024 1
O O41 2 0.2774 0.1260 0.2975 1
O O42 2 0.2786 0.4980 0.7137 1
O O43 2 0.2797 0.9978 0.7147 1
O O44 2 0.2801 0.7478 0.7134 1
O O45 2 0.2807 0.6258 0.2900 1
O O46 2 0.2817 0.8767 0.2857 1
O O47 2 0.2982 0.2510 0.7230 1
O O48 1 0.0000 0.0661 0.5000 1
O O49 1 0.0000 0.1867 0.5000 1
O O50 1 0.0000 0.3125 0.5000 1
O O51 1 0.0000 0.5637 0.5000 1
O O52 1 0.0000 0.8142 0.5000 1
O O53 1 0.5000 0.0598 0.0000 1
O O54 1 0.5000 0.1896 0.0000 1
O O55 1 0.5000 0.3110 0.0000 1
O O56 1 0.5000 0.4401 0.0000 1
O O57 1 0.5000 0.5593 0.0000 1
O O58 1 0.5000 0.6891 0.0000 1
O O59 1 0.5000 0.8085 0.0000 1
O O60 1 0.5000 0.9403 0.0000 1
] | 0.631 | 0.088 | 0.2383 | 0.0842 |
MP | RbMg30BO31 | data_[Rb1Mg30B1O31]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [8.4148]
_cell_length_b [8.8421]
_cell_length_c [8.5950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [RbMg30BO31]
_chemical_formula_sum '[Rb1 Mg30 B1 O31]'
_cell_volume [639.5138]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0195 1
Mg Mg1 4 0.2505 0.2502 0.5013 1
Mg Mg2 4 0.2575 0.2645 0.9996 1
Mg Mg3 2 0.0000 0.2535 0.7494 1
Mg Mg4 2 0.0000 0.2632 0.2539 1
Mg Mg5 2 0.2451 0.0000 0.7439 1
Mg Mg6 2 0.2483 0.5000 0.7485 1
Mg Mg7 2 0.2532 0.5000 0.2521 1
Mg Mg8 2 0.2678 0.0000 0.2625 1
Mg Mg9 2 0.5000 0.2437 0.2453 1
Mg Mg10 2 0.5000 0.2638 0.7523 1
Mg Mg11 1 0.0000 0.0000 0.4914 1
Mg Mg12 1 0.0000 0.5000 0.5021 1
Mg Mg13 1 0.0000 0.5000 0.9986 1
Mg Mg14 1 0.5000 0.0000 0.5076 1
Mg Mg15 1 0.5000 0.5000 0.0033 1
Mg Mg16 1 0.5000 0.5000 0.4985 1
B B17 1 0.5000 0.0000 0.9334 1
O O18 4 0.2500 0.2481 0.7529 1
O O19 4 0.2514 0.2480 0.2472 1
O O20 2 0.0000 0.2575 0.5014 1
O O21 2 0.0000 0.2761 0.9995 1
O O22 2 0.2510 0.5000 0.0002 1
O O23 2 0.2511 0.5000 0.5003 1
O O24 2 0.2553 0.0000 0.5074 1
O O25 2 0.3400 0.0000 0.9902 1
O O26 2 0.5000 0.2506 0.5066 1
O O27 2 0.5000 0.2737 0.9969 1
O O28 1 0.0000 0.0000 0.7283 1
O O29 1 0.0000 0.5000 0.2558 1
O O30 1 0.0000 0.5000 0.7457 1
O O31 1 0.5000 0.0000 0.2779 1
O O32 1 0.5000 0.0000 0.7633 1
O O33 1 0.5000 0.5000 0.2549 1
O O34 1 0.5000 0.5000 0.7451 1
] | 1.788 | 0.136 | 0.4307 | 0.1172 |
MP | CaAs3F15 | data_[Ca8As24F120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.3174]
_cell_length_b [10.6844]
_cell_length_c [22.1113]
_cell_angle_alpha [90.0191]
_cell_angle_beta [90.0001]
_cell_angle_gamma [90.0033]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaAs3F15]
_chemical_formula_sum '[Ca8 As24 F120]'
_cell_volume [2437.4510]
_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
[
Ca Ca0 1 0.2499 0.1202 0.8148 1
Ca Ca1 1 0.2501 0.1190 0.3163 1
Ca Ca2 1 0.2501 0.6193 0.9356 1
Ca Ca3 1 0.2501 0.6232 0.4355 1
Ca Ca4 1 0.7499 0.8804 0.1853 1
Ca Ca5 1 0.7501 0.3798 0.0654 1
Ca Ca6 1 0.7501 0.8780 0.6883 1
Ca Ca7 1 0.7502 0.3875 0.5658 1
As As8 1 0.0058 0.1834 0.6704 1
As As9 1 0.0068 0.6840 0.0792 1
As As10 1 0.0069 0.6853 0.5792 1
As As11 1 0.0072 0.1838 0.1710 1
As As12 1 0.2302 0.4983 0.7515 1
As As13 1 0.2303 0.9981 0.9986 1
As As14 1 0.2304 0.4981 0.2518 1
As As15 1 0.2500 0.9955 0.4959 1
As As16 1 0.4932 0.6850 0.5795 1
As As17 1 0.4933 0.1833 0.1710 1
As As18 1 0.4937 0.6834 0.0792 1
As As19 1 0.4946 0.1831 0.6706 1
As As20 1 0.5064 0.8159 0.8293 1
As As21 1 0.5067 0.3164 0.4216 1
As As22 1 0.5071 0.3161 0.9209 1
As As23 1 0.5077 0.8160 0.3291 1
As As24 1 0.7302 0.5014 0.7490 1
As As25 1 0.7303 0.5020 0.2486 1
As As26 1 0.7305 0.0017 0.0017 1
As As27 1 0.7502 0.9970 0.4954 1
As As28 1 0.9927 0.8163 0.3288 1
As As29 1 0.9934 0.3167 0.9209 1
As As30 1 0.9934 0.3166 0.4213 1
As As31 1 0.9940 0.8165 0.8294 1
F F32 1 0.0622 0.4889 0.7617 1
F F33 1 0.0623 0.4888 0.2616 1
F F34 1 0.0623 0.9889 0.9884 1
F F35 1 0.0640 0.9904 0.4905 1
F F36 1 0.0872 0.7514 0.2710 1
F F37 1 0.0875 0.2534 0.4789 1
F F38 1 0.0883 0.7519 0.7714 1
F F39 1 0.0885 0.2519 0.9786 1
F F40 1 0.0925 0.6066 0.6359 1
F F41 1 0.0933 0.1064 0.6148 1
F F42 1 0.0945 0.6067 0.1352 1
F F43 1 0.0945 0.1066 0.1147 1
F F44 1 0.0946 0.9520 0.3253 1
F F45 1 0.0957 0.4535 0.4243 1
F F46 1 0.0971 0.4524 0.9241 1
F F47 1 0.0974 0.9523 0.8260 1
F F48 1 0.0979 0.2523 0.3641 1
F F49 1 0.0984 0.7513 0.3851 1
F F50 1 0.1004 0.2517 0.8642 1
F F51 1 0.1007 0.7514 0.8858 1
F F52 1 0.1035 0.3165 0.6643 1
F F53 1 0.1047 0.8162 0.5864 1
F F54 1 0.1056 0.3162 0.1646 1
F F55 1 0.1056 0.8161 0.0853 1
F F56 1 0.1072 0.6154 0.5225 1
F F57 1 0.1075 0.1157 0.7279 1
F F58 1 0.1094 0.6159 0.0221 1
F F59 1 0.1095 0.1160 0.2279 1
F F60 1 0.2499 0.8299 0.4765 1
F F61 1 0.2500 0.0506 0.4177 1
F F62 1 0.2575 0.3382 0.7723 1
F F63 1 0.2576 0.8382 0.9775 1
F F64 1 0.2576 0.3380 0.2727 1
F F65 1 0.2591 0.5498 0.3282 1
F F66 1 0.2593 0.5498 0.8280 1
F F67 1 0.2594 0.0497 0.9221 1
F F68 1 0.3913 0.1150 0.2279 1
F F69 1 0.3914 0.6149 0.0220 1
F F70 1 0.3927 0.1147 0.7277 1
F F71 1 0.3935 0.6155 0.5223 1
F F72 1 0.3960 0.8166 0.5865 1
F F73 1 0.3982 0.8176 0.0841 1
F F74 1 0.3982 0.3178 0.1658 1
F F75 1 0.3995 0.3177 0.6656 1
F F76 1 0.4010 0.7512 0.8859 1
F F77 1 0.4012 0.2514 0.8641 1
F F78 1 0.4026 0.2515 0.3645 1
F F79 1 0.4027 0.7519 0.3858 1
F F80 1 0.4027 0.9510 0.8248 1
F F81 1 0.4029 0.4510 0.9251 1
F F82 1 0.4044 0.6082 0.1350 1
F F83 1 0.4044 0.1082 0.1149 1
F F84 1 0.4048 0.9510 0.3248 1
F F85 1 0.4049 0.4531 0.4248 1
F F86 1 0.4064 0.1077 0.6147 1
F F87 1 0.4067 0.6068 0.6356 1
F F88 1 0.4129 0.2531 0.4793 1
F F89 1 0.4141 0.2481 0.9783 1
F F90 1 0.4143 0.7480 0.7717 1
F F91 1 0.4149 0.7480 0.2717 1
F F92 1 0.4359 0.9905 0.4905 1
F F93 1 0.5624 0.0111 0.0115 1
F F94 1 0.5624 0.5111 0.2385 1
F F95 1 0.5624 0.5110 0.7386 1
F F96 1 0.5881 0.7528 0.5222 1
F F97 1 0.5884 0.7481 0.0213 1
F F98 1 0.5886 0.2482 0.2287 1
F F99 1 0.5898 0.2477 0.7283 1
F F100 1 0.5944 0.8933 0.8853 1
F F101 1 0.5945 0.3933 0.8647 1
F F102 1 0.5966 0.3912 0.3654 1
F F103 1 0.5972 0.0476 0.1741 1
F F104 1 0.5972 0.5476 0.0758 1
F F105 1 0.5980 0.8930 0.3850 1
F F106 1 0.5989 0.5503 0.5756 1
F F107 1 0.5995 0.0472 0.6734 1
F F108 1 0.6004 0.2483 0.1143 1
F F109 1 0.6005 0.7484 0.1357 1
F F110 1 0.6019 0.7499 0.6359 1
F F111 1 0.6025 0.2482 0.6137 1
F F112 1 0.6044 0.1822 0.4168 1
F F113 1 0.6056 0.1838 0.9145 1
F F114 1 0.6056 0.6840 0.8353 1
F F115 1 0.6062 0.6835 0.3352 1
F F116 1 0.6092 0.8845 0.7723 1
F F117 1 0.6095 0.3841 0.9778 1
F F118 1 0.6101 0.8840 0.2719 1
F F119 1 0.6115 0.3838 0.4785 1
F F120 1 0.7498 0.1531 0.5188 1
F F121 1 0.7501 0.9466 0.5706 1
F F122 1 0.7575 0.1618 0.0224 1
F F123 1 0.7576 0.6617 0.2274 1
F F124 1 0.7578 0.6614 0.7279 1
F F125 1 0.7592 0.9504 0.0781 1
F F126 1 0.7594 0.4504 0.1721 1
F F127 1 0.7595 0.4505 0.6724 1
F F128 1 0.8891 0.3836 0.4787 1
F F129 1 0.8901 0.8850 0.2721 1
F F130 1 0.8913 0.3851 0.9779 1
F F131 1 0.8917 0.8855 0.7723 1
F F132 1 0.8963 0.1818 0.4168 1
F F133 1 0.8966 0.6826 0.3340 1
F F134 1 0.8981 0.6824 0.8342 1
F F135 1 0.8982 0.1823 0.9157 1
F F136 1 0.8986 0.2476 0.6131 1
F F137 1 0.8986 0.7508 0.6354 1
F F138 1 0.8999 0.0482 0.6739 1
F F139 1 0.9011 0.7487 0.1358 1
F F140 1 0.9012 0.2485 0.1142 1
F F141 1 0.9017 0.8917 0.3851 1
F F142 1 0.9018 0.5507 0.5750 1
F F143 1 0.9026 0.3910 0.3657 1
F F144 1 0.9028 0.5490 0.0747 1
F F145 1 0.9030 0.0489 0.1752 1
F F146 1 0.9044 0.3918 0.8649 1
F F147 1 0.9045 0.8917 0.8852 1
F F148 1 0.9123 0.7532 0.5218 1
F F149 1 0.9125 0.2511 0.7276 1
F F150 1 0.9140 0.2520 0.2283 1
F F151 1 0.9142 0.7520 0.0216 1
] | 0.926 | 0.022 | 0.3011 | 0.0285 |
MP | Ba4Na2CaTi3Si4(SO13)2 | data_[Ba4Na2Ca1Ti3Si4S2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4972]
_cell_length_b [7.2100]
_cell_length_c [15.0026]
_cell_angle_alpha [81.1745]
_cell_angle_beta [85.2379]
_cell_angle_gamma [89.9789]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba4Na2CaTi3Si4(SO13)2]
_chemical_formula_sum '[Ba4 Na2 Ca1 Ti3 Si4 S2 O26]'
_cell_volume [585.5173]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0677 0.2932 0.7050 1
Ba Ba1 1 0.5175 0.5425 0.9304 1
Ba Ba2 1 0.5838 0.8305 0.6175 1
Ba Ba3 1 0.9974 0.0056 0.0181 1
Na Na4 1 0.2909 0.4215 0.3182 1
Na Na5 1 0.7918 0.6843 0.3181 1
Ca Ca6 1 0.7894 0.1426 0.3176 1
Ti Ti7 1 0.2898 0.9047 0.3183 1
Ti Ti8 1 0.6089 0.3560 0.5193 1
Ti Ti9 1 0.9732 0.4796 0.1163 1
Si Si10 1 0.1125 0.0769 0.5074 1
Si Si11 1 0.1127 0.6417 0.5082 1
Si Si12 1 0.4687 0.7596 0.1294 1
Si Si13 1 0.4687 0.1957 0.1266 1
S S14 1 0.0499 0.7168 0.7934 1
S S15 1 0.5386 0.1187 0.8413 1
O O16 1 0.0260 0.6901 0.8950 1
O O17 1 0.0323 0.9500 0.2461 1
O O18 1 0.0633 0.9164 0.7536 1
O O19 1 0.0997 0.8463 0.5491 1
O O20 1 0.1266 0.1106 0.3986 1
O O21 1 0.1300 0.6763 0.3991 1
O O22 1 0.2362 0.3046 0.0789 1
O O23 1 0.2362 0.6782 0.0833 1
O O24 1 0.2770 0.6192 0.7632 1
O O25 1 0.3096 0.2122 0.8726 1
O O26 1 0.3440 0.1585 0.5540 1
O O27 1 0.3469 0.5331 0.5548 1
O O28 1 0.4507 0.7270 0.2385 1
O O29 1 0.4541 0.1627 0.2354 1
O O30 1 0.4814 0.9896 0.0867 1
O O31 1 0.5316 0.9183 0.8800 1
O O32 1 0.5474 0.9060 0.3903 1
O O33 1 0.5618 0.1476 0.7398 1
O O34 1 0.6317 0.3876 0.4049 1
O O35 1 0.7248 0.6785 0.0845 1
O O36 1 0.7267 0.3035 0.0801 1
O O37 1 0.7523 0.2140 0.8725 1
O O38 1 0.8346 0.6237 0.7623 1
O O39 1 0.8555 0.1568 0.5530 1
O O40 1 0.8561 0.5327 0.5539 1
O O41 1 0.9512 0.4377 0.2307 1
] | 2.121 | 0.02 | 0.4682 | 0.0264 |
MP | KMo2Cl7O2 | data_[K4Mo8Cl28O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3952]
_cell_length_b [11.9642]
_cell_length_c [10.6876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KMo2Cl7O2]
_chemical_formula_sum '[K4 Mo8 Cl28 O8]'
_cell_volume [1378.7359]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.4092 0.2500 1
Mo Mo1 8 0.1120 0.2424 0.6623 1
Cl Cl2 8 0.0139 0.1800 0.4454 1
Cl Cl3 8 0.1283 0.3339 0.8717 1
Cl Cl4 8 0.1546 0.4156 0.5816 1
Cl Cl5 4 0.0000 0.0968 0.7500 1
O O6 8 0.2490 0.3246 0.2947 1
] | 2.646 | 0.027 | 0.5187 | 0.0335 |
MP | CsCe(PO3)4 | data_[Cs2Ce2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.2968]
_cell_length_b [9.3601]
_cell_length_c [8.9551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CsCe(PO3)4]
_chemical_formula_sum '[Cs2 Ce2 P8 O24]'
_cell_volume [603.0776]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1731 0.3000 0.1748 1
Ce Ce1 2 0.2973 0.4657 0.6970 1
P P2 2 0.1453 0.8396 0.5423 1
P P3 2 0.1935 0.8899 0.2272 1
P P4 2 0.4178 0.6894 0.0731 1
P P5 2 0.4401 0.0744 0.6239 1
O O6 2 0.0069 0.4331 0.8179 1
O O7 2 0.0408 0.4113 0.4920 1
O O8 2 0.1634 0.7052 0.6344 1
O O9 2 0.2224 0.8058 0.3876 1
O O10 2 0.2280 0.7609 0.1152 1
O O11 2 0.2880 0.9521 0.6337 1
O O12 2 0.3442 0.0001 0.2332 1
O O13 2 0.3512 0.2178 0.5933 1
O O14 2 0.3590 0.6159 0.9254 1
O O15 2 0.4227 0.5196 0.4697 1
O O16 2 0.4258 0.2955 0.9080 1
O O17 2 0.4580 0.5647 0.1998 1
] | 0.198 | 0.0 | 0.1074 | 0.0 |
MP | Nd6Al7Si5N3O25 | data_[Nd6Al7Si5N3O25]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.0185]
_cell_length_b [8.0228]
_cell_length_c [9.9289]
_cell_angle_alpha [89.1338]
_cell_angle_beta [89.4124]
_cell_angle_gamma [60.6726]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd6Al7Si5N3O25]
_chemical_formula_sum '[Nd6 Al7 Si5 N3 O25]'
_cell_volume [556.8075]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.0009 0.5878 0.9922 1
Nd Nd1 1 0.0094 0.5895 0.5059 1
Nd Nd2 1 0.4152 0.9989 0.4992 1
Nd Nd3 1 0.4155 0.9856 0.9905 1
Nd Nd4 1 0.5889 0.4116 0.5018 1
Nd Nd5 1 0.5944 0.4056 0.9999 1
Al Al6 1 0.2473 0.7533 0.2494 1
Al Al7 1 0.7641 0.0008 0.7467 1
Al Al8 1 0.7673 0.0344 0.2303 1
Al Al9 1 0.9887 0.2465 0.2569 1
Al Al10 1 0.9923 0.0014 0.5001 1
Al Al11 1 0.9971 0.2359 0.7533 1
Al Al12 1 0.9984 0.0068 0.0040 1
Si Si13 1 0.2613 0.7397 0.7491 1
Si Si14 1 0.3299 0.3294 0.2289 1
Si Si15 1 0.3315 0.3358 0.7308 1
Si Si16 1 0.6627 0.6690 0.7682 1
Si Si17 1 0.6724 0.6730 0.2696 1
N N18 1 0.3050 0.5386 0.6582 1
N N19 1 0.4592 0.7022 0.8408 1
N N20 1 0.8480 0.2029 0.1364 1
O O21 1 0.0922 0.7859 0.8660 1
O O22 1 0.0947 0.7800 0.3837 1
O O23 1 0.1235 0.1075 0.8958 1
O O24 1 0.1301 0.0944 0.3914 1
O O25 1 0.1437 0.3229 0.1671 1
O O26 1 0.1620 0.2985 0.6638 1
O O27 1 0.2139 0.9099 0.6313 1
O O28 1 0.2283 0.9032 0.1153 1
O O29 1 0.3163 0.5271 0.1648 1
O O30 1 0.3318 0.3289 0.8963 1
O O31 1 0.3365 0.3256 0.3932 1
O O32 1 0.4723 0.6905 0.3364 1
O O33 1 0.5198 0.1544 0.1575 1
O O34 1 0.5285 0.1513 0.6672 1
O O35 1 0.6685 0.6708 0.6027 1
O O36 1 0.6774 0.6584 0.1056 1
O O37 1 0.6846 0.8554 0.3301 1
O O38 1 0.7078 0.8327 0.8365 1
O O39 1 0.7698 0.1314 0.3922 1
O O40 1 0.7844 0.1337 0.8774 1
O O41 1 0.8422 0.4769 0.3442 1
O O42 1 0.8438 0.4694 0.8319 1
O O43 1 0.8646 0.2182 0.6197 1
O O44 1 0.8980 0.8719 0.6083 1
O O45 1 0.9159 0.8524 0.1095 1
] | 3.378 | 0.036 | 0.5766 | 0.042 |
MP | LiBeH4NF4 | data_[Li4Be4H16N4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [9.5717]
_cell_length_b [5.0864]
_cell_length_c [9.0766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiBeH4NF4]
_chemical_formula_sum '[Li4 Be4 H16 N4 F16]'
_cell_volume [441.9018]
_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 0.1080 0.9527 0.8291 1
Be Be1 4 0.0999 0.9441 0.1933 1
H H2 4 0.1492 0.4264 0.5963 1
H H3 4 0.1641 0.3999 0.4112 1
H H4 4 0.1950 0.3665 0.0221 1
H H5 4 0.2318 0.6672 0.4985 1
N N6 4 0.2129 0.4686 0.5069 1
F F7 4 0.0349 0.2301 0.7127 1
F F8 4 0.0682 0.2044 0.2816 1
F F9 4 0.1223 0.0122 0.0270 1
F F10 4 0.2316 0.8064 0.2553 1
] | 6.733 | 0.025 | 0.7484 | 0.0315 |
MP | H6PbCI3N | data_[H6Pb1C1I3N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.4367]
_cell_length_b [6.4384]
_cell_length_c [6.4921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [H6PbCI3N]
_chemical_formula_sum '[H6 Pb1 C1 I3 N1]'
_cell_volume [269.0382]
_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
[
H H0 2 0.2040 0.1304 0.9610 1
H H1 2 0.8409 0.1389 0.0689 1
H H2 1 0.1788 0.0000 0.1798 1
H H3 1 0.8676 0.0000 0.8318 1
Pb Pb4 1 0.4752 0.5000 0.4758 1
C C5 1 0.9046 0.0000 0.9965 1
I I6 1 0.4282 0.5000 0.9724 1
I I7 1 0.4371 0.0000 0.5058 1
I I8 1 0.9616 0.5000 0.4490 1
N N9 1 0.1349 0.0000 0.0249 1
] | 1.678 | 0.047 | 0.4171 | 0.0518 |
MP | NaAlCl4 | data_[Na4Al4Cl16]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.2805]
_cell_length_b [10.0326]
_cell_length_c [10.6134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaAlCl4]
_chemical_formula_sum '[Na4 Al4 Cl16]'
_cell_volume [668.7435]
_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 0.0658 0.5336 0.6268 1
Al Al1 4 0.0454 0.2361 0.2874 1
Cl Cl2 4 0.1459 0.0652 0.3957 1
Cl Cl3 4 0.1761 0.4153 0.3719 1
Cl Cl4 4 0.1766 0.2306 0.0989 1
Cl Cl5 4 0.2013 0.2614 0.7167 1
] | 5.156 | 0.0 | 0.6808 | 0.0 |
MP | Na2NiMo6H26(NO15)2 | data_[Na4Ni2Mo12H52N4O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0758]
_cell_length_b [11.3673]
_cell_length_c [12.0263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7563]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2NiMo6H26(NO15)2]
_chemical_formula_sum '[Na4 Ni2 Mo12 H52 N4 O60]'
_cell_volume [1474.0877]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0837 0.1954 0.4267 1
Ni Ni1 2 0.5000 0.0000 0.0000 1
Mo Mo2 4 0.1888 0.5063 0.3627 1
Mo Mo3 4 0.3370 0.2271 0.8184 1
Mo Mo4 4 0.3544 0.7346 0.5400 1
H H5 4 0.0567 0.2242 0.6544 1
H H6 4 0.0669 0.7121 0.4306 1
H H7 4 0.0670 0.5549 0.6600 1
H H8 4 0.1085 0.5674 0.9777 1
H H9 4 0.1661 0.0155 0.5946 1
H H10 4 0.1824 0.0443 0.2365 1
H H11 4 0.1955 0.5567 0.6349 1
H H12 4 0.2031 0.5988 0.7771 1
H H13 4 0.3550 0.1507 0.0526 1
H H14 4 0.3561 0.6481 0.3162 1
H H15 4 0.4076 0.5263 0.8343 1
H H16 4 0.4593 0.5201 0.1008 1
H H17 4 0.4998 0.5700 0.7176 1
N N18 4 0.1630 0.5408 0.7011 1
O O19 4 0.0051 0.7333 0.9324 1
O O20 4 0.0862 0.6053 0.2534 1
O O21 4 0.0908 0.0928 0.8916 1
O O22 4 0.1401 0.0117 0.5044 1
O O23 4 0.2265 0.1827 0.3368 1
O O24 4 0.2295 0.0858 0.7493 1
O O25 4 0.2359 0.6018 0.5153 1
O O26 4 0.2613 0.6709 0.9181 1
O O27 4 0.3291 0.2243 0.1771 1
O O28 4 0.3466 0.7118 0.1727 1
O O29 4 0.3551 0.1098 0.9801 1
O O30 4 0.3577 0.6115 0.3917 1
O O31 4 0.4873 0.1962 0.4374 1
O O32 4 0.4904 0.5427 0.8444 1
O O33 4 0.4968 0.1035 0.8584 1
] | 2.658 | 0.058 | 0.5198 | 0.061 |
MP | P4Pb2O15 | data_[P8Pb4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7349]
_cell_length_b [9.8452]
_cell_length_c [10.2629]
_cell_angle_alpha [69.0033]
_cell_angle_beta [73.3963]
_cell_angle_gamma [68.9431]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P4Pb2O15]
_chemical_formula_sum '[P8 Pb4 O30]'
_cell_volume [669.7723]
_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
[
P P0 2 0.2106 0.8213 0.7707 1
P P1 2 0.2634 0.4765 0.2576 1
P P2 2 0.3691 0.5071 0.7528 1
P P3 2 0.4065 0.1587 0.2590 1
Pb Pb4 2 0.0325 0.7402 0.5380 1
Pb Pb5 2 0.2870 0.8575 0.1057 1
O O6 2 0.0946 0.8660 0.6568 1
O O7 2 0.1041 0.4468 0.3818 1
O O8 2 0.1257 0.8908 0.8902 1
O O9 2 0.1605 0.8089 0.3388 1
O O10 2 0.1615 0.1988 0.8589 1
O O11 2 0.2155 0.2079 0.7321 1
O O12 2 0.2257 0.6216 0.1425 1
O O13 2 0.2570 0.5381 0.6407 1
O O14 2 0.2641 0.1197 0.3940 1
O O15 2 0.2711 0.6376 0.8345 1
O O16 2 0.3376 0.3406 0.1843 1
O O17 2 0.4066 0.3538 0.8574 1
O O18 2 0.4077 0.8595 0.6859 1
O O19 2 0.4338 0.4540 0.3318 1
O O20 2 0.4509 0.0793 0.1490 1
] | 0.586 | 0.41 | 0.2273 | 0.2591 |
MP | Ag8GeTe6 | data_[Ag8Ge1Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1543]
_cell_length_b [8.1665]
_cell_length_c [8.3018]
_cell_angle_alpha [61.7663]
_cell_angle_beta [62.0939]
_cell_angle_gamma [63.6181]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ag8GeTe6]
_chemical_formula_sum '[Ag8 Ge1 Te6]'
_cell_volume [412.4036]
_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
[
Ag Ag0 1 0.0333 0.4128 0.9723 1
Ag Ag1 1 0.1203 0.7968 0.7795 1
Ag Ag2 1 0.3490 0.6658 0.0241 1
Ag Ag3 1 0.4312 0.9994 0.9736 1
Ag Ag4 1 0.6901 0.3373 0.0596 1
Ag Ag5 1 0.7846 0.7924 0.4158 1
Ag Ag6 1 0.8303 0.1641 0.7645 1
Ag Ag7 1 0.9823 0.9951 0.4486 1
Ge Ge8 1 0.5089 0.5140 0.4599 1
Te Te9 1 0.0140 0.9952 0.0481 1
Te Te10 1 0.3555 0.3566 0.3792 1
Te Te11 1 0.4015 0.8918 0.3716 1
Te Te12 1 0.4218 0.3953 0.8405 1
Te Te13 1 0.7595 0.7428 0.7866 1
Te Te14 1 0.8897 0.4055 0.3670 1
] | 0.053 | 0.022 | 0.0394 | 0.0285 |
MP | K5Na3Ta7NbO24 | data_[K10Na6Ta14Nb2O48]
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
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.3480]
_cell_length_b [11.3483]
_cell_length_c [8.0235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K5Na3Ta7NbO24]
_chemical_formula_sum '[K10 Na6 Ta14 Nb2 O48]'
_cell_volume [1033.2781]
_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 0.0000 0.2500 0.7500 1
K K1 2 0.2500 0.5000 0.7500 1
K K2 2 0.2500 0.0000 0.7500 1
K K3 2 0.2500 0.0000 0.2501 1
Na Na4 4 0.0000 0.2500 0.2500 1
Na Na5 2 0.2500 0.5000 0.2500 1
Ta Ta6 4 0.2500 0.2502 0.4993 1
Ta Ta7 4 0.2500 0.2502 0.0007 1
Ta Ta8 2 0.0002 0.5000 0.0007 1
Ta Ta9 2 0.4998 0.5000 0.0007 1
Ta Ta10 2 0.4998 0.5000 0.4993 1
Nb Nb11 2 0.0002 0.5000 0.4993 1
O O12 4 0.1246 0.1253 0.4990 1
O O13 4 0.1246 0.1254 0.0010 1
O O14 4 0.1251 0.3750 0.0016 1
O O15 4 0.1256 0.3745 0.4984 1
O O16 4 0.2500 0.2508 0.2499 1
O O17 4 0.2500 0.2501 0.7501 1
O O18 4 0.3749 0.1259 0.4991 1
O O19 4 0.3750 0.3750 0.0016 1
O O20 4 0.3750 0.3751 0.4984 1
O O21 4 0.3753 0.1254 0.0010 1
O O22 2 0.0001 0.5000 0.7511 1
O O23 2 0.0008 0.5000 0.2490 1
O O24 2 0.4992 0.5000 0.2500 1
O O25 2 0.4999 0.5000 0.7500 1
] | 1.96 | 0.009 | 0.4507 | 0.014 |
MP | BaLa2BeO5 | data_[Ba4La8Be4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5223]
_cell_length_b [6.8957]
_cell_length_c [10.0008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaLa2BeO5]
_chemical_formula_sum '[Ba4 La8 Be4 O20]'
_cell_volume [518.7141]
_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 0.0191 0.5820 0.3275 1
La La1 4 0.2552 0.0880 0.4796 1
La La2 4 0.4782 0.5823 0.3239 1
Be Be3 4 0.2603 0.6934 0.5968 1
O O4 4 0.0696 0.6935 0.0625 1
O O5 4 0.2766 0.6319 0.7657 1
O O6 4 0.2781 0.0134 0.0104 1
O O7 4 0.2832 0.1642 0.7137 1
O O8 4 0.4400 0.6794 0.0655 1
] | 3.887 | 0.007 | 0.6107 | 0.0115 |
MP | BeInPt2 | data_[Be2In2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2502]
_cell_length_b [11.2189]
_cell_length_c [15.8374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BeInPt2]
_chemical_formula_sum '[Be2 In2 Pt4]'
_cell_volume [1643.5660]
_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
[
Be Be0 2 0.0000 0.0000 0.0000 1
In In1 2 0.0000 0.5000 0.5000 1
Pt Pt2 4 0.2212 0.0000 0.0000 1
] | 0.002 | 2.053 | 0.0029 | 0.6649 |
MP | Ba2ScUO6 | data_[Ba8Sc4U4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5716]
_cell_length_b [8.5716]
_cell_length_c [8.5716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2ScUO6]
_chemical_formula_sum '[Ba8 Sc4 U4 O24]'
_cell_volume [629.7732]
_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 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.5000 1
U U2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2515 1
] | 0.833 | 0.0 | 0.2828 | 0.0 |
MP | ZnCrSiO5 | data_[Zn2Cr2Si2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3583]
_cell_length_b [5.4230]
_cell_length_c [7.0793]
_cell_angle_alpha [107.7226]
_cell_angle_beta [108.0121]
_cell_angle_gamma [97.9415]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnCrSiO5]
_chemical_formula_sum '[Zn2 Cr2 Si2 O10]'
_cell_volume [180.1128]
_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 0.2643 0.6351 0.7441 1
Cr Cr1 1 0.0000 0.0000 0.0000 1
Cr Cr2 1 0.0000 0.0000 0.5000 1
Si Si3 2 0.3263 0.6334 0.2459 1
O O4 2 0.0815 0.9305 0.7536 1
O O5 2 0.1532 0.6864 0.4034 1
O O6 2 0.2313 0.7517 0.0558 1
O O7 2 0.3138 0.3060 0.1487 1
O O8 2 0.3464 0.2641 0.6223 1
] | 0.539 | 0.088 | 0.2154 | 0.0842 |
MP | LiLa4CoO8 | data_[Li4La16Co4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.3439]
_cell_length_b [5.3439]
_cell_length_c [25.9091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiLa4CoO8]
_chemical_formula_sum '[Li4 La16 Co4 O32]'
_cell_volume [739.9048]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
La La1 8 0.0000 0.0000 0.1806 1
La La2 8 0.0000 0.0000 0.3184 1
Co Co3 4 0.0000 0.0000 0.5000 1
O O4 16 0.2448 0.2552 0.7500 1
O O5 8 0.0000 0.0000 0.0904 1
O O6 8 0.0000 0.0000 0.4100 1
] | 1.167 | 0.037 | 0.3437 | 0.0429 |
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