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 | GaAg(GeSe3)2 | data_[Ga4Ag4Ge8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.2984]
_cell_length_b [12.7397]
_cell_length_c [12.7978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [GaAg(GeSe3)2]
_chemical_formula_sum '[Ga4 Ag4 Ge8 Se24]'
_cell_volume [1141.6539]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.3738 0.3755 0.9995 1
Ag Ag1 4 0.4388 0.2965 0.5817 1
Ge Ge2 4 0.2161 0.4989 0.7268 1
Ge Ge3 4 0.4919 0.2468 0.2734 1
Se Se4 4 0.1495 0.1732 0.6517 1
Se Se5 4 0.1740 0.3148 0.2610 1
Se Se6 4 0.1774 0.2160 0.9563 1
Se Se7 4 0.2170 0.4667 0.5428 1
Se Se8 4 0.4128 0.0652 0.2399 1
Se Se9 4 0.4948 0.4253 0.8477 1
] | 1.264 | 0.013 | 0.3592 | 0.0188 |
MP | La3CuSiSe7 | data_[La6Cu2Si2Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.7852]
_cell_length_b [10.7852]
_cell_length_c [6.1549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3CuSiSe7]
_chemical_formula_sum '[La6 Cu2 Si2 Se14]'
_cell_volume [620.0288]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.1265 0.3555 0.7368 1
Cu Cu1 2 0.0000 0.0000 0.1956 1
Si Si2 2 0.3333 0.6667 0.3246 1
Se Se3 6 0.0895 0.2523 0.2189 1
Se Se4 6 0.1084 0.5852 0.4699 1
Se Se5 2 0.3333 0.6667 0.9556 1
] | 1.537 | 0.0 | 0.3987 | 0.0 |
MP | LiCuF3 | data_[Li4Cu4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.2791]
_cell_length_b [9.8122]
_cell_length_c [7.7436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCuF3]
_chemical_formula_sum '[Li4 Cu4 F12]'
_cell_volume [239.1372]
_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 0.0417 0.6835 0.0185 1
Cu Cu1 4 0.2961 0.0117 0.1878 1
F F2 4 0.1638 0.6171 0.4839 1
F F3 4 0.1823 0.0743 0.6890 1
F F4 4 0.3804 0.1548 0.3578 1
] | 0.524 | 0.032 | 0.2114 | 0.0383 |
MP | Nb4Ag2O11 | data_[Nb24Ag12O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [6.2617]
_cell_length_b [6.2617]
_cell_length_c [38.2203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Nb4Ag2O11]
_chemical_formula_sum '[Nb24 Ag12 O66]'
_cell_volume [1297.7876]
_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
[
Nb Nb0 18 0.0041 0.6336 0.7485 1
Nb Nb1 6 0.0000 0.0000 0.4961 1
Ag Ag2 6 0.0000 0.0000 0.1714 1
Ag Ag3 6 0.0000 0.0000 0.3261 1
O O4 18 0.0194 0.2692 0.5332 1
O O5 18 0.0773 0.3929 0.6378 1
O O6 18 0.0792 0.4098 0.4182 1
O O7 6 0.0000 0.0000 0.0968 1
O O8 6 0.0000 0.0000 0.4070 1
] | 2.372 | 0.03 | 0.4935 | 0.0364 |
MP | AlCr2W | data_[Al2Cr4W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.2471]
_cell_length_b [10.9568]
_cell_length_c [14.4758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [AlCr2W]
_chemical_formula_sum '[Al2 Cr4 W2]'
_cell_volume [1625.2775]
_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 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.0000 0.2387 0.0000 1
W W2 2 0.0000 0.5000 0.0000 1
] | 0.289 | 3.876 | 0.141 | 0.8799 |
MP | ScInP2 | data_[Sc1In1P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.2100]
_cell_length_b [4.2100]
_cell_length_c [5.9589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [ScInP2]
_chemical_formula_sum '[Sc1 In1 P2]'
_cell_volume [105.6139]
_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
[
Sc Sc0 1 0.0000 0.0000 0.0000 1
In In1 1 0.5000 0.5000 0.5000 1
P P2 2 0.0000 0.5000 0.2473 1
] | 0.977 | 0.298 | 0.3107 | 0.2078 |
MP | K2RbAlBr6 | data_[K8Rb4Al4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4954]
_cell_length_b [11.4954]
_cell_length_c [11.4954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2RbAlBr6]
_chemical_formula_sum '[K8 Rb4 Al4 Br24]'
_cell_volume [1519.0380]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2192 1
] | 3.363 | 0.131 | 0.5755 | 0.114 |
MP | FeSi2 | data_[Fe16Si32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [9.8765]
_cell_length_b [7.7729]
_cell_length_c [7.8178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [FeSi2]
_chemical_formula_sum '[Fe16 Si32]'
_cell_volume [600.1582]
_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
[
Fe Fe0 8 0.0000 0.1925 0.8123 1
Fe Fe1 8 0.2165 0.5000 0.5000 1
Si Si2 16 0.1265 0.0448 0.2732 1
Si Si3 16 0.1281 0.2263 0.5498 1
] | 0.697 | 0.0 | 0.2536 | 0.0 |
MP | Li3La3(MoO6)2 | data_[Li24La24Mo16O96]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.7490]
_cell_length_b [12.7490]
_cell_length_c [12.7490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Li3La3(MoO6)2]
_chemical_formula_sum '[Li24 La24 Mo16 O96]'
_cell_volume [2072.1989]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 24 0.0000 0.2500 0.3750 1
La La1 24 0.0000 0.2500 0.1250 1
Mo Mo2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0287 0.0514 0.6421 1
] | 2.849 | 0.0 | 0.536 | 0.0 |
MP | MoH2(CO2)2 | data_[Mo4H8C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6369]
_cell_length_b [11.5240]
_cell_length_c [8.1383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoH2(CO2)2]
_chemical_formula_sum '[Mo4 H8 C8 O16]'
_cell_volume [494.5618]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.3450 0.5483 0.5111 1
H H1 4 0.1027 0.2190 0.4058 1
H H2 4 0.2654 0.5610 0.0039 1
C C3 4 0.2180 0.2014 0.9361 1
C C4 4 0.3297 0.5434 0.1457 1
O O5 4 0.1160 0.1066 0.9637 1
O O6 4 0.2018 0.5841 0.2357 1
O O7 4 0.4460 0.2058 0.9398 1
O O8 4 0.4692 0.5172 0.7862 1
] | 2.61 | 0.328 | 0.5155 | 0.2222 |
MP | CaZn2(H5O4)2 | data_[Ca2Zn4H20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2155]
_cell_length_b [9.9755]
_cell_length_c [6.9250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaZn2(H5O4)2]
_chemical_formula_sum '[Ca2 Zn4 H20 O16]'
_cell_volume [411.8056]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.4673 0.2488 0.3141 1
H H2 4 0.0861 0.7195 0.2677 1
H H3 4 0.1793 0.2148 0.4749 1
H H4 4 0.1816 0.5967 0.1700 1
H H5 4 0.3393 0.5677 0.9750 1
H H6 4 0.4262 0.5384 0.7548 1
O O7 4 0.0379 0.6288 0.2222 1
O O8 4 0.2889 0.2110 0.0171 1
O O9 4 0.3141 0.6106 0.6972 1
O O10 4 0.3760 0.5744 0.1230 1
] | 3.303 | 0.062 | 0.5712 | 0.0643 |
MP | Hg3(SCl)2 | data_[Hg6S4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.6909]
_cell_length_b [9.6538]
_cell_length_c [9.0794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Hg3(SCl)2]
_chemical_formula_sum '[Hg6 S4 Cl4]'
_cell_volume [411.1577]
_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
[
Hg Hg0 2 0.0000 0.2170 0.2732 1
Hg Hg1 2 0.0000 0.4821 0.5244 1
Hg Hg2 2 0.5000 0.2200 0.8508 1
S S3 2 0.0000 0.2370 0.5318 1
S S4 2 0.0000 0.2645 0.0088 1
Cl Cl5 2 0.5000 0.0072 0.2318 1
Cl Cl6 2 0.5000 0.4743 0.7763 1
] | 0.597 | 0.076 | 0.23 | 0.0752 |
MP | Au(OF3)2 | data_[Au1O2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2534]
_cell_length_b [5.7942]
_cell_length_c [5.7987]
_cell_angle_alpha [89.3696]
_cell_angle_beta [73.0577]
_cell_angle_gamma [75.7614]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Au(OF3)2]
_chemical_formula_sum '[Au1 O2 F6]'
_cell_volume [163.3099]
_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
[
Au Au0 1 0.9973 0.9969 0.0076 1
O O1 1 0.2923 0.2913 0.3938 1
O O2 1 0.7280 0.6809 0.6213 1
F F3 1 0.0943 0.3729 0.2870 1
F F4 1 0.2388 0.0281 0.6896 1
F F5 1 0.3055 0.7689 0.0699 1
F F6 1 0.6890 0.2261 0.9463 1
F F7 1 0.7596 0.9611 0.3255 1
F F8 1 0.9292 0.5996 0.7250 1
] | 0.021 | 0.254 | 0.019 | 0.1855 |
MP | Li4V3Sn3(SbO8)2 | data_[Li4V3Sn3Sb2O16]
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
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2074]
_cell_length_b [6.2547]
_cell_length_c [10.2487]
_cell_angle_alpha [89.4232]
_cell_angle_beta [89.8495]
_cell_angle_gamma [60.5391]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V3Sn3(SbO8)2]
_chemical_formula_sum '[Li4 V3 Sn3 Sb2 O16]'
_cell_volume [346.4384]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0026 0.9898 0.4985 1
Li Li1 1 0.0068 0.9843 0.9926 1
Li Li2 1 0.3329 0.3397 0.8916 1
Li Li3 1 0.6695 0.6640 0.3982 1
V V4 1 0.1695 0.6622 0.2167 1
V V5 1 0.3361 0.8322 0.7156 1
V V6 1 0.8305 0.8284 0.7147 1
Sn Sn7 1 0.1664 0.1694 0.2150 1
Sn Sn8 1 0.6641 0.1698 0.2154 1
Sn Sn9 1 0.8301 0.3349 0.7149 1
Sb Sb10 1 0.3326 0.3311 0.4972 1
Sb Sb11 1 0.6650 0.6740 0.9902 1
O O12 1 0.0280 0.4879 0.3263 1
O O13 1 0.1301 0.7116 0.6182 1
O O14 1 0.1618 0.1442 0.6025 1
O O15 1 0.3048 0.8457 0.1065 1
O O16 1 0.3365 0.3290 0.1043 1
O O17 1 0.4813 0.0352 0.3424 1
O O18 1 0.4838 0.4902 0.3251 1
O O19 1 0.5070 0.5250 0.8289 1
O O20 1 0.5325 0.9675 0.8198 1
O O21 1 0.6786 0.6655 0.6076 1
O O22 1 0.6920 0.1442 0.6008 1
O O23 1 0.8485 0.3050 0.0949 1
O O24 1 0.8502 0.8439 0.1080 1
O O25 1 0.9684 0.5248 0.8295 1
O O26 1 0.9906 0.0010 0.8142 1
O O27 1 0.9996 0.9995 0.3184 1
] | 0.933 | 0.055 | 0.3024 | 0.0585 |
MP | Cr3Ag8(IO6)2 | data_[Cr6Ag16I4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.5483]
_cell_length_b [9.5483]
_cell_length_c [10.4315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Cr3Ag8(IO6)2]
_chemical_formula_sum '[Cr6 Ag16 I4 O24]'
_cell_volume [823.6196]
_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
[
Cr Cr0 6 0.0040 0.2838 0.2500 1
Ag Ag1 12 0.0001 0.3718 0.5745 1
Ag Ag2 2 0.0000 0.0000 0.0000 1
Ag Ag3 2 0.3333 0.6667 0.2500 1
I I4 4 0.3333 0.6667 0.5208 1
O O5 12 0.0843 0.2544 0.1152 1
O O6 6 0.0426 0.4771 0.2500 1
O O7 6 0.1572 0.3510 0.7500 1
] | 1.422 | 0.088 | 0.3827 | 0.0842 |
MP | ErRhO3 | data_[Er4Rh4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7680]
_cell_length_b [7.6466]
_cell_length_c [5.2796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErRhO3]
_chemical_formula_sum '[Er4 Rh4 O12]'
_cell_volume [232.8616]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0836 0.7500 0.5294 1
Rh Rh1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1895 0.0658 0.3226 1
O O3 4 0.0557 0.2500 0.8613 1
] | 0.964 | 0.0 | 0.3083 | 0.0 |
MP | NaCdP3(H4O5)2 | data_[Na8Cd8P24H64O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
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 [Pbca]
_cell_length_a [9.4930]
_cell_length_b [15.5383]
_cell_length_c [15.1901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NaCdP3(H4O5)2]
_chemical_formula_sum '[Na8 Cd8 P24 H64 O80]'
_cell_volume [2240.6111]
_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 0.0559 0.1512 0.5592 1
Cd Cd1 8 0.0530 0.6574 0.5456 1
P P2 8 0.0335 0.5333 0.7439 1
P P3 8 0.2353 0.0333 0.0118 1
P P4 8 0.2407 0.2270 0.3785 1
H H5 8 0.0384 0.0704 0.1457 1
H H6 8 0.0806 0.5329 0.1017 1
H H7 8 0.1499 0.1655 0.8011 1
H H8 8 0.1816 0.5403 0.7424 1
H H9 8 0.2346 0.7342 0.6847 1
H H10 8 0.2365 0.7041 0.1015 1
H H11 8 0.2412 0.1457 0.3375 1
H H12 8 0.2469 0.5533 0.9222 1
O O13 8 0.0008 0.0603 0.2071 1
O O14 8 0.0199 0.0381 0.6622 1
O O15 8 0.0234 0.1035 0.8180 1
O O16 8 0.1053 0.0823 0.0446 1
O O17 8 0.1080 0.2356 0.4338 1
O O18 8 0.1195 0.7396 0.4257 1
O O19 8 0.1261 0.5729 0.0553 1
O O20 8 0.2335 0.2075 0.7969 1
O O21 8 0.2339 0.5637 0.5246 1
O O22 8 0.2383 0.7355 0.6195 1
] | 4.997 | 0.023 | 0.673 | 0.0295 |
MP | La2Hf2O7 | data_[La16Hf16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.8083]
_cell_length_b [10.8083]
_cell_length_c [10.8083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [La2Hf2O7]
_chemical_formula_sum '[La16 Hf16 O56]'
_cell_volume [1262.6172]
_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
[
La La0 16 0.1250 0.1250 0.6250 1
Hf Hf1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2050 1
O O3 8 0.0000 0.0000 0.5000 1
] | 4.288 | 0.0 | 0.6349 | 0.0 |
MP | VO2 | data_[V4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1277]
_cell_length_b [3.0361]
_cell_length_c [4.8136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VO2]
_chemical_formula_sum '[V4 O8]'
_cell_volume [133.3989]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1358 0.2500 0.0747 1
O O1 4 0.0165 0.7500 0.2102 1
O O2 4 0.2381 0.7500 0.8786 1
] | 0.393 | 0.098 | 0.1745 | 0.0914 |
MP | Li6CrCoP2(CO7)2 | data_[Li6Cr1Co1P2C2O14]
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
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.0079]
_cell_length_b [6.4613]
_cell_length_c [8.5566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li6CrCoP2(CO7)2]
_chemical_formula_sum '[Li6 Cr1 Co1 P2 C2 O14]'
_cell_volume [276.0463]
_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 0.2497 0.2266 0.7250 1
Li Li1 2 0.7513 0.2729 0.2742 1
Li Li2 1 0.2383 0.5000 0.0976 1
Li Li3 1 0.7624 0.0000 0.9061 1
Cr Cr4 1 0.7857 0.5000 0.6642 1
Co Co5 1 0.2099 0.0000 0.3314 1
P P6 1 0.2802 0.5000 0.4107 1
P P7 1 0.7179 0.0000 0.5855 1
C C8 1 0.2966 0.0000 0.0365 1
C C9 1 0.7055 0.5000 0.9680 1
O O10 2 0.1713 0.3118 0.3103 1
O O11 2 0.8247 0.1858 0.6886 1
O O12 1 0.0513 0.0000 0.0728 1
O O13 1 0.1864 0.5000 0.5786 1
O O14 1 0.3590 0.0000 0.8918 1
O O15 1 0.4055 0.0000 0.5678 1
O O16 1 0.4856 0.0000 0.1509 1
O O17 1 0.5172 0.5000 0.8532 1
O O18 1 0.5911 0.5000 0.4204 1
O O19 1 0.6379 0.5000 0.1115 1
O O20 1 0.8224 0.0000 0.4200 1
O O21 1 0.9530 0.5000 0.9368 1
] | 1.31 | 0.064 | 0.3662 | 0.0659 |
MP | Na2Ga2Se3 | data_[Na8Ga8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9145]
_cell_length_b [12.2301]
_cell_length_c [8.7103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Ga2Se3]
_chemical_formula_sum '[Na8 Ga8 Se12]'
_cell_volume [709.0953]
_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 0.3334 0.0000 1
Na Na1 2 0.0000 0.0000 0.0000 1
Na Na2 2 0.0000 0.5000 0.5000 1
Ga Ga3 8 0.0483 0.8334 0.6459 1
Se Se4 8 0.2432 0.1712 0.2381 1
Se Se5 4 0.2465 0.0000 0.7615 1
] | 1.363 | 0.0 | 0.3742 | 0.0 |
MP | FeOF | data_[Fe6O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7218]
_cell_length_b [3.0998]
_cell_length_c [14.0190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0258]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [FeOF]
_chemical_formula_sum '[Fe6 O6 F6]'
_cell_volume [205.1878]
_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
[
Fe Fe0 1 0.0140 0.0000 0.9922 1
Fe Fe1 1 0.0187 0.0000 0.3282 1
Fe Fe2 1 0.0202 0.0000 0.6523 1
Fe Fe3 1 0.4553 0.5000 0.4938 1
Fe Fe4 1 0.5120 0.5000 0.8492 1
Fe Fe5 1 0.5121 0.5000 0.1857 1
O O6 1 0.1894 0.5000 0.2692 1
O O7 1 0.1955 0.5000 0.5955 1
O O8 1 0.1994 0.5000 0.9366 1
O O9 1 0.2964 0.0000 0.4357 1
O O10 1 0.7011 0.0000 0.2347 1
O O11 1 0.7045 0.0000 0.8975 1
F F12 1 0.3015 0.0000 0.7654 1
F F13 1 0.3069 0.0000 0.1014 1
F F14 1 0.6796 0.0000 0.5648 1
F F15 1 0.7821 0.5000 0.4055 1
F F16 1 0.8050 0.5000 0.7257 1
F F17 1 0.8065 0.5000 0.0665 1
] | 0.711 | 0.098 | 0.2567 | 0.0914 |
MP | Rb2PrI5 | data_[Rb8Pr4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.1498]
_cell_length_b [10.0692]
_cell_length_c [9.5447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2PrI5]
_chemical_formula_sum '[Rb8 Pr4 I20]'
_cell_volume [1455.9979]
_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 0.1736 0.0032 0.9437 1
Pr Pr1 4 0.0048 0.2500 0.4220 1
I I2 8 0.0737 0.5449 0.3364 1
I I3 4 0.0103 0.2500 0.0821 1
I I4 4 0.1752 0.2500 0.6222 1
I I5 4 0.2003 0.7500 0.6581 1
] | 3.092 | 0.0 | 0.5554 | 0.0 |
MP | ZnBi6P2O15 | data_[Zn4Bi24P8O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [15.4709]
_cell_length_b [5.5237]
_cell_length_c [17.2046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [ZnBi6P2O15]
_chemical_formula_sum '[Zn4 Bi24 P8 O60]'
_cell_volume [1423.5177]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1871 0.1903 0.7677 1
Bi Bi1 4 0.0255 0.2030 0.4050 1
Bi Bi2 4 0.0262 0.7471 0.7426 1
Bi Bi3 4 0.0696 0.1999 0.9228 1
Bi Bi4 4 0.0963 0.6957 0.0878 1
Bi Bi5 4 0.1430 0.2187 0.2427 1
Bi Bi6 4 0.2108 0.6822 0.3899 1
P P7 4 0.1407 0.6278 0.5790 1
P P8 4 0.2139 0.6816 0.8973 1
O O9 4 0.0256 0.9401 0.1621 1
O O10 4 0.0320 0.4346 0.1602 1
O O11 4 0.0497 0.5853 0.6020 1
O O12 4 0.0669 0.1167 0.7084 1
O O13 4 0.0946 0.9260 0.3392 1
O O14 4 0.0961 0.4163 0.3369 1
O O15 4 0.1463 0.4643 0.5063 1
O O16 4 0.1515 0.8979 0.5609 1
O O17 4 0.1681 0.8986 0.8421 1
O O18 4 0.1777 0.6780 0.9725 1
O O19 4 0.1805 0.4435 0.8479 1
O O20 4 0.1831 0.2032 0.0880 1
O O21 4 0.2063 0.6033 0.2617 1
O O22 4 0.2176 0.5396 0.6522 1
O O23 2 0.0000 0.4567 0.0000 1
O O24 2 0.0000 0.9490 0.0000 1
] | 2.751 | 0.0 | 0.5278 | 0.0 |
MP | Bi(IO3)3 | data_[Bi4I12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9752]
_cell_length_b [6.1142]
_cell_length_c [17.0194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi(IO3)3]
_chemical_formula_sum '[Bi4 I12 O36]'
_cell_volume [846.5855]
_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 0.3477 0.2179 0.8946 1
I I1 4 0.0850 0.5965 0.1986 1
I I2 4 0.1434 0.6371 0.4793 1
I I3 4 0.4324 0.1841 0.6459 1
O O4 4 0.0965 0.0286 0.8802 1
O O5 4 0.1300 0.0068 0.3661 1
O O6 4 0.1424 0.0822 0.0550 1
O O7 4 0.1549 0.1783 0.7451 1
O O8 4 0.1654 0.5866 0.1163 1
O O9 4 0.3664 0.6030 0.5097 1
O O10 4 0.3959 0.1005 0.5363 1
O O11 4 0.3985 0.6133 0.3287 1
O O12 4 0.4371 0.0540 0.3014 1
] | 3.026 | 0.0 | 0.5503 | 0.0 |
MP | Mg2SiO4 | data_[Mg16Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7636]
_cell_length_b [11.5609]
_cell_length_c [8.3563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Mg2SiO4]
_chemical_formula_sum '[Mg16 Si8 O32]'
_cell_volume [556.8003]
_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
[
Mg Mg0 8 0.2500 0.1276 0.7500 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
Mg Mg2 4 0.0000 0.2500 0.4698 1
Si Si3 8 0.0000 0.1197 0.1165 1
O O4 16 0.2388 0.1227 0.0073 1
O O5 8 0.0000 0.0101 0.2445 1
O O6 4 0.0000 0.2500 0.2163 1
O O7 4 0.0000 0.2500 0.7160 1
] | 4.497 | 0.05 | 0.6467 | 0.0544 |
MP | HoTiClO3 | data_[Ho4Ti4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8230]
_cell_length_b [3.9078]
_cell_length_c [9.9036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8807]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HoTiClO3]
_chemical_formula_sum '[Ho4 Ti4 Cl4 O12]'
_cell_volume [363.7844]
_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 0.2213 0.5000 0.2060 1
Ti Ti1 4 0.1185 0.0000 0.4304 1
Cl Cl2 4 0.1150 0.5000 0.9057 1
O O3 4 0.0787 0.0000 0.6250 1
O O4 4 0.1517 0.0000 0.2530 1
O O5 4 0.1672 0.5000 0.4356 1
] | 3.123 | 0.0 | 0.5578 | 0.0 |
MP | CuH10C2(N2O5)2 | data_[Cu4H40C8N16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2906]
_cell_length_b [7.9988]
_cell_length_c [17.7393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CuH10C2(N2O5)2]
_chemical_formula_sum '[Cu4 H40 C8 N16 O40]'
_cell_volume [1034.4746]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2388 0.7531 0.7500 1
H H1 4 0.0051 0.0070 0.9822 1
H H2 4 0.0065 0.5038 0.0208 1
H H3 4 0.0609 0.7185 0.6027 1
H H4 4 0.0618 0.2199 0.4000 1
H H5 4 0.0751 0.7536 0.2187 1
H H6 4 0.0773 0.6730 0.2988 1
H H7 4 0.0848 0.3687 0.7146 1
H H8 4 0.0916 0.1683 0.7039 1
H H9 4 0.1073 0.3553 0.5734 1
H H10 4 0.1110 0.8550 0.4236 1
C C11 4 0.1048 0.5915 0.6160 1
C C12 4 0.1142 0.0955 0.3850 1
N N13 4 0.0690 0.9755 0.4322 1
N N14 4 0.0694 0.4766 0.5649 1
N N15 4 0.2186 0.9886 0.1045 1
N N16 4 0.2204 0.4821 0.8957 1
O O17 4 0.0126 0.7586 0.2672 1
O O18 4 0.0337 0.2611 0.7331 1
O O19 4 0.1425 0.1091 0.0718 1
O O20 4 0.1435 0.6028 0.9285 1
O O21 4 0.1837 0.5589 0.6785 1
O O22 4 0.1876 0.9856 0.6650 1
O O23 4 0.1894 0.4915 0.3343 1
O O24 4 0.2046 0.8411 0.0796 1
O O25 4 0.2096 0.0714 0.3261 1
O O26 4 0.2116 0.3361 0.9220 1
] | 0.576 | 0.341 | 0.2248 | 0.2283 |
MP | Co(CN)2 | data_[Co2C4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [5.7618]
_cell_length_b [5.7618]
_cell_length_c [5.7618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Co(CN)2]
_chemical_formula_sum '[Co2 C4 N4]'
_cell_volume [191.2779]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.0000 0.0000 1
Co Co1 1 0.5000 0.5000 0.5000 1
C C2 4 0.1910 0.1910 0.1910 1
N N3 4 0.3086 0.3086 0.3086 1
] | 0.122 | 0.356 | 0.0749 | 0.2352 |
MP | NaTi2(PO4)3 | data_[Na6Ti12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.6168]
_cell_length_b [8.6168]
_cell_length_c [22.0215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [NaTi2(PO4)3]
_chemical_formula_sum '[Na6 Ti12 P18 O72]'
_cell_volume [1416.0138]
_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
[
Na Na0 6 0.0000 0.0000 0.0000 1
Ti Ti1 12 0.0000 0.0000 0.1446 1
P P2 18 0.0000 0.2872 0.2500 1
O O3 36 0.0208 0.8251 0.6927 1
O O4 36 0.0274 0.1922 0.9122 1
] | 2.443 | 0.0 | 0.5003 | 0.0 |
MP | Li4V3Cr3(SbO8)2 | data_[Li8V6Cr6Sb4O32]
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
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3944]
_cell_length_b [5.9901]
_cell_length_c [9.6972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4V3Cr3(SbO8)2]
_chemical_formula_sum '[Li8 V6 Cr6 Sb4 O32]'
_cell_volume [603.7511]
_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 0.0006 0.0000 0.9904 1
Li Li1 2 0.0007 0.0000 0.4907 1
Li Li2 2 0.1672 0.5000 0.9035 1
Li Li3 2 0.3331 0.0000 0.4003 1
V V4 4 0.4165 0.2406 0.7153 1
V V5 2 0.3299 0.5000 0.2166 1
Cr Cr6 4 0.0857 0.2554 0.2136 1
Cr Cr7 2 0.1696 0.0000 0.7134 1
Sb Sb8 2 0.1669 0.5000 0.4877 1
Sb Sb9 2 0.3332 0.0000 0.9892 1
O O10 4 0.0855 0.2491 0.5938 1
O O11 4 0.2395 0.2771 0.3453 1
O O12 4 0.2561 0.2184 0.8451 1
O O13 4 0.4179 0.2514 0.0943 1
O O14 2 0.0008 0.0000 0.3043 1
O O15 2 0.0192 0.5000 0.3421 1
O O16 2 0.1662 0.0000 0.0961 1
O O17 2 0.1674 0.5000 0.1090 1
O O18 2 0.3322 0.0000 0.6071 1
O O19 2 0.3346 0.5000 0.5917 1
O O20 2 0.4818 0.0000 0.8483 1
O O21 2 0.4998 0.5000 0.8038 1
] | 1.39 | 0.014 | 0.3781 | 0.0199 |
MP | Li4Mn3Co2Te3O16 | data_[Li4Mn3Co2Te3O16]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2606]
_cell_length_b [6.2756]
_cell_length_c [9.8340]
_cell_angle_alpha [89.0931]
_cell_angle_beta [88.7440]
_cell_angle_gamma [60.1071]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn3Co2Te3O16]
_chemical_formula_sum '[Li4 Mn3 Co2 Te3 O16]'
_cell_volume [334.8760]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3389 0.2985 0.6049 1
Li Li1 1 0.6594 0.6562 0.1244 1
Li Li2 1 0.9848 0.0066 0.4955 1
Li Li3 1 0.9896 0.9944 0.0050 1
Mn Mn4 1 0.1683 0.6674 0.2850 1
Mn Mn5 1 0.6611 0.1694 0.2845 1
Mn Mn6 1 0.8401 0.8238 0.7845 1
Co Co7 1 0.3308 0.3634 0.0163 1
Co Co8 1 0.6899 0.6751 0.4970 1
Te Te9 1 0.1685 0.1748 0.2848 1
Te Te10 1 0.3470 0.8251 0.7825 1
Te Te11 1 0.8350 0.3337 0.7855 1
O O12 1 0.0342 0.4821 0.1757 1
O O13 1 0.1234 0.1923 0.9024 1
O O14 1 0.1630 0.6815 0.9095 1
O O15 1 0.3076 0.8593 0.3903 1
O O16 1 0.3379 0.3023 0.3971 1
O O17 1 0.4531 0.0384 0.1591 1
O O18 1 0.4764 0.4754 0.1789 1
O O19 1 0.5310 0.9411 0.6478 1
O O20 1 0.5355 0.4917 0.6666 1
O O21 1 0.6774 0.6348 0.9008 1
O O22 1 0.6842 0.1838 0.8984 1
O O23 1 0.8474 0.8517 0.3860 1
O O24 1 0.8680 0.3242 0.3998 1
O O25 1 0.9735 0.4831 0.6660 1
O O26 1 0.9799 0.0316 0.6784 1
O O27 1 0.9944 0.0379 0.1857 1
] | 0.178 | 0.1 | 0.0993 | 0.0929 |
MP | Na3SbSe4 | data_[Na6Sb2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [7.5690]
_cell_length_b [7.5690]
_cell_length_c [7.5690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Na3SbSe4]
_chemical_formula_sum '[Na6 Sb2 Se8]'
_cell_volume [433.6183]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.0000 0.5000 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
Se Se2 8 0.1923 0.1923 0.8077 1
] | 0.987 | 0.0 | 0.3125 | 0.0 |
MP | LiAg2Au | data_[Li2Ag4Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.4723]
_cell_length_b [11.1499]
_cell_length_c [15.7448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiAg2Au]
_chemical_formula_sum '[Li2 Ag4 Au2]'
_cell_volume [1838.4462]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Ag Ag1 4 0.2488 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.487 | 1.388 | 0.2015 | 0.5449 |
MP | U(OF)2 | data_[U2O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9526]
_cell_length_b [3.4117]
_cell_length_c [4.2941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [U(OF)2]
_chemical_formula_sum '[U2 O4 F4]'
_cell_volume [143.1910]
_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
[
U U0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1134 0.5000 0.9463 1
F F2 4 0.1205 0.0000 0.4554 1
] | 0.264 | 0.322 | 0.1322 | 0.2194 |
MP | AlTlF4 | data_[Al4Tl4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9101]
_cell_length_b [5.1726]
_cell_length_c [5.2051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AlTlF4]
_chemical_formula_sum '[Al4 Tl4 F16]'
_cell_volume [348.2730]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.2500 0.2500 0.0000 1
Tl Tl1 4 0.0000 0.2566 0.2500 1
F F2 8 0.1134 0.1938 0.8599 1
F F3 8 0.2313 0.4737 0.2573 1
] | 4.433 | 0.0 | 0.6431 | 0.0 |
MP | Al2CrO5 | data_[Al8Cr4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
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 [9.5571]
_cell_length_b [4.9653]
_cell_length_c [6.8381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6563]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Al2CrO5]
_chemical_formula_sum '[Al8 Cr4 O20]'
_cell_volume [301.5866]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1285 0.4888 0.7152 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0841 0.3485 0.9465 1
O O3 8 0.1888 0.1523 0.6551 1
O O4 4 0.0000 0.2000 0.2500 1
] | 0.037 | 0.033 | 0.0298 | 0.0392 |
MP | Ge4PbO9 | data_[Ge12Pb3O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [11.5589]
_cell_length_b [11.5589]
_cell_length_c [4.8287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Ge4PbO9]
_chemical_formula_sum '[Ge12 Pb3 O27]'
_cell_volume [558.7173]
_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
[
Ge Ge0 6 0.1492 0.4906 0.3984 1
Ge Ge1 3 0.0000 0.1803 0.5000 1
Ge Ge2 2 0.3333 0.6667 0.8884 1
Ge Ge3 1 0.0000 0.0000 0.0000 1
Pb Pb4 3 0.0000 0.6739 0.0000 1
O O5 6 0.0606 0.9062 0.7623 1
O O6 6 0.1086 0.3249 0.2930 1
O O7 6 0.1795 0.6006 0.1178 1
O O8 6 0.2491 0.7378 0.6659 1
O O9 3 0.0000 0.4882 0.5000 1
] | 3.191 | 0.053 | 0.5629 | 0.0569 |
MP | SbPOF8 | data_[Sb4P4O4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6035]
_cell_length_b [17.5132]
_cell_length_c [7.7106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbPOF8]
_chemical_formula_sum '[Sb4 P4 O4 F32]'
_cell_volume [746.1759]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0337 0.1223 0.2612 1
P P1 4 0.3747 0.6307 0.6444 1
O O2 4 0.1734 0.6271 0.4957 1
F F3 4 0.0836 0.7230 0.2108 1
F F4 4 0.1283 0.0228 0.1991 1
F F5 4 0.2198 0.1209 0.4904 1
F F6 4 0.2463 0.5798 0.1683 1
F F7 4 0.2848 0.1637 0.1513 1
F F8 4 0.2892 0.6269 0.8215 1
F F9 4 0.4405 0.0664 0.8518 1
F F10 4 0.4746 0.2035 0.8472 1
] | 4.769 | 0.0 | 0.6613 | 0.0 |
MP | Cs2RbSmCl6 | data_[Cs8Rb4Sm4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.6916]
_cell_length_b [11.6916]
_cell_length_c [11.6916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbSmCl6]
_chemical_formula_sum '[Cs8 Rb4 Sm4 Cl24]'
_cell_volume [1598.1839]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Sm Sm2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2310 1
] | 4.894 | 0.0 | 0.6678 | 0.0 |
MP | Na3Gd(PO4)2 | data_[Na18Gd6P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3721]
_cell_length_b [14.0560]
_cell_length_c [14.1961]
_cell_angle_alpha [91.2473]
_cell_angle_beta [100.7940]
_cell_angle_gamma [90.0386]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3Gd(PO4)2]
_chemical_formula_sum '[Na18 Gd6 P12 O48]'
_cell_volume [1052.7209]
_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
[
Na Na0 2 0.0112 0.9207 0.1091 1
Na Na1 2 0.0917 0.4208 0.1091 1
Na Na2 2 0.1541 0.2660 0.3021 1
Na Na3 2 0.1571 0.7658 0.3039 1
Na Na4 2 0.2819 0.1769 0.5574 1
Na Na5 2 0.2825 0.6779 0.5564 1
Na Na6 2 0.3718 0.8633 0.7645 1
Na Na7 2 0.3949 0.3630 0.7621 1
Na Na8 1 0.5000 0.0000 0.0000 1
Na Na9 1 0.5000 0.5000 0.0000 1
Gd Gd10 2 0.1603 0.0146 0.3558 1
Gd Gd11 2 0.1905 0.5145 0.3565 1
Gd Gd12 2 0.4036 0.7501 0.0003 1
P P13 2 0.0191 0.6513 0.1157 1
P P14 2 0.0933 0.1522 0.1157 1
P P15 2 0.2683 0.3965 0.5427 1
P P16 2 0.2745 0.8970 0.5428 1
P P17 2 0.3762 0.6109 0.7769 1
P P18 2 0.4037 0.1100 0.7761 1
O O19 2 0.0150 0.7451 0.8863 1
O O20 2 0.0512 0.3601 0.5888 1
O O21 2 0.0724 0.6193 0.2217 1
O O22 2 0.0738 0.8544 0.5962 1
O O23 2 0.0951 0.5763 0.7508 1
O O24 2 0.1080 0.9108 0.9494 1
O O25 2 0.1293 0.7552 0.1132 1
O O26 2 0.1425 0.1193 0.2213 1
O O27 2 0.1562 0.5896 0.0500 1
O O28 2 0.2022 0.0293 0.7500 1
O O29 2 0.2156 0.8623 0.4350 1
O O30 2 0.2259 0.3636 0.4338 1
O O31 2 0.2624 0.0066 0.5432 1
O O32 2 0.2736 0.3499 0.9185 1
O O33 2 0.2770 0.5070 0.5446 1
O O34 2 0.3156 0.2011 0.7217 1
O O35 2 0.3385 0.9234 0.2488 1
O O36 2 0.3515 0.1496 0.0798 1
O O37 2 0.4124 0.7017 0.7218 1
O O38 2 0.4387 0.1248 0.8885 1
O O39 2 0.4510 0.4713 0.2517 1
O O40 2 0.4531 0.6256 0.8867 1
O O41 2 0.4596 0.1379 0.4090 1
O O42 2 0.4764 0.6458 0.4045 1
] | 2.985 | 0.001 | 0.547 | 0.0024 |
MP | Li4MgNi3O8 | data_[Li16Mg4Ni12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1761]
_cell_length_b [5.7852]
_cell_length_c [10.0628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4MgNi3O8]
_chemical_formula_sum '[Li16 Mg4 Ni12 O32]'
_cell_volume [557.0733]
_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 0.2493 0.5070 0.7541 1
Li Li1 4 0.2500 0.2500 0.0000 1
Li Li2 4 0.2500 0.2500 0.5000 1
Mg Mg3 4 0.0000 0.2521 0.7500 1
Ni Ni4 4 0.0000 0.0000 0.0000 1
Ni Ni5 4 0.0000 0.2457 0.2500 1
Ni Ni6 4 0.0000 0.5000 0.0000 1
O O7 8 0.1076 0.4842 0.3738 1
O O8 8 0.1077 0.0096 0.3778 1
O O9 8 0.1095 0.2457 0.6116 1
O O10 8 0.1216 0.7739 0.6171 1
] | 0.328 | 0.01 | 0.1541 | 0.0152 |
MP | SrCrP2O7 | data_[Sr4Cr4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4757]
_cell_length_b [8.4979]
_cell_length_c [13.9727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrCrP2O7]
_chemical_formula_sum '[Sr4 Cr4 P8 O28]'
_cell_volume [599.5398]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.4861 0.1710 0.7746 1
Cr Cr1 4 0.1904 0.6384 0.3957 1
P P2 4 0.0825 0.0288 0.3279 1
P P3 4 0.1686 0.2120 0.9809 1
O O4 4 0.0348 0.6440 0.8443 1
O O5 4 0.1185 0.6733 0.5320 1
O O6 4 0.1691 0.1080 0.4423 1
O O7 4 0.1825 0.6008 0.2427 1
O O8 4 0.2524 0.1072 0.9082 1
O O9 4 0.3043 0.0576 0.2894 1
O O10 4 0.3716 0.2098 0.0920 1
] | 0.093 | 0.003 | 0.0609 | 0.0058 |
MP | Sn2H2SO5F2 | data_[Sn8H8S4O20F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1126]
_cell_length_b [13.0369]
_cell_length_c [7.3250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9697]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn2H2SO5F2]
_chemical_formula_sum '[Sn8 H8 S4 O20 F8]'
_cell_volume [679.1175]
_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
[
Sn Sn0 4 0.2393 0.5203 0.3296 1
Sn Sn1 4 0.3213 0.6810 0.8455 1
H H2 4 0.0548 0.2370 0.7459 1
H H3 4 0.0621 0.1813 0.5497 1
S S4 4 0.2417 0.0813 0.2748 1
O O5 4 0.0076 0.6839 0.8321 1
O O6 4 0.0794 0.0630 0.1430 1
O O7 4 0.2109 0.1800 0.3725 1
O O8 4 0.2520 0.5039 0.9120 1
O O9 4 0.4141 0.0841 0.1639 1
F F10 4 0.2364 0.6628 0.1591 1
F F11 4 0.2618 0.6382 0.5368 1
] | 3.868 | 0.024 | 0.6095 | 0.0305 |
MP | Mg2Sc3CrS8 | data_[Mg6Sc9Cr3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4915]
_cell_length_b [7.4915]
_cell_length_c [18.2246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg2Sc3CrS8]
_chemical_formula_sum '[Mg6 Sc9 Cr3 S24]'
_cell_volume [885.7808]
_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
[
Mg Mg0 6 0.0000 0.0000 0.1254 1
Sc Sc1 9 0.0000 0.5000 0.0000 1
Cr Cr2 3 0.0000 0.0000 0.5000 1
S S3 18 0.0294 0.5147 0.2484 1
S S4 6 0.0000 0.0000 0.2578 1
] | 1.193 | 0.027 | 0.3479 | 0.0335 |
MP | H3CSN(ClO)2 | data_[H12C4S4N4Cl8O8]
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
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4066]
_cell_length_b [9.7013]
_cell_length_c [10.0185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H3CSN(ClO)2]
_chemical_formula_sum '[H12 C4 S4 N4 Cl8 O8]'
_cell_volume [622.6669]
_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 0.1147 0.1562 0.4394 1
H H1 4 0.2309 0.2500 0.5759 1
C C2 4 0.1069 0.2500 0.5002 1
S S3 4 0.1305 0.7500 0.4082 1
N N4 4 0.1585 0.2500 0.0250 1
Cl Cl5 8 0.1672 0.1024 0.1255 1
O O6 8 0.1567 0.6210 0.3387 1
] | 2.671 | 0.506 | 0.5209 | 0.2981 |
MP | UP3HO11 | data_[U8P24H8O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9246]
_cell_length_b [8.7848]
_cell_length_c [21.0315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UP3HO11]
_chemical_formula_sum '[U8 P24 H8 O88]'
_cell_volume [1828.8569]
_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
[
U U0 4 0.2102 0.6166 0.6435 1
U U1 4 0.3026 0.1192 0.4028 1
P P2 4 0.1389 0.2496 0.5531 1
P P3 4 0.1520 0.7217 0.9792 1
P P4 4 0.2083 0.0450 0.6663 1
P P5 4 0.2954 0.5491 0.4011 1
P P6 4 0.3521 0.2095 0.2350 1
P P7 4 0.3793 0.7195 0.8097 1
H H8 4 0.0107 0.5126 0.8242 1
H H9 4 0.4895 0.0152 0.0753 1
O O10 4 0.0093 0.6751 0.9426 1
O O11 4 0.0464 0.6373 0.6732 1
O O12 4 0.0691 0.0769 0.6922 1
O O13 4 0.1290 0.7339 0.5462 1
O O14 4 0.1362 0.0888 0.0757 1
O O15 4 0.1437 0.0754 0.3569 1
O O16 4 0.1858 0.6214 0.4425 1
O O17 4 0.1907 0.2165 0.4897 1
O O18 4 0.2255 0.1465 0.6047 1
O O19 4 0.2422 0.1116 0.2044 1
O O20 4 0.2447 0.6151 0.1529 1
O O21 4 0.2507 0.5995 0.9658 1
O O22 4 0.2611 0.1115 0.8857 1
O O23 4 0.2856 0.6478 0.3369 1
O O24 4 0.3150 0.1129 0.7189 1
O O25 4 0.3182 0.6760 0.7455 1
O O26 4 0.3751 0.5894 0.6121 1
O O27 4 0.3908 0.1990 0.3049 1
O O28 4 0.4061 0.5977 0.8591 1
O O29 4 0.4338 0.5804 0.4385 1
O O30 4 0.4592 0.1589 0.4470 1
O O31 4 0.4839 0.1840 0.1960 1
] | 2.505 | 0.0 | 0.506 | 0.0 |
MP | Na3SiH5O6 | data_[Na24Si8H40O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.9936]
_cell_length_b [11.5384]
_cell_length_c [10.5570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na3SiH5O6]
_chemical_formula_sum '[Na24 Si8 H40 O48]'
_cell_volume [1217.3365]
_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 0.0604 0.5808 0.1216 1
Na Na1 8 0.0630 0.6567 0.4636 1
Na Na2 8 0.2483 0.5624 0.8948 1
Si Si3 8 0.0253 0.1444 0.7436 1
H H4 8 0.1089 0.0400 0.1426 1
H H5 8 0.1324 0.1427 0.5070 1
H H6 8 0.1783 0.1638 0.1627 1
H H7 8 0.1830 0.1949 0.3714 1
H H8 8 0.1855 0.7152 0.7074 1
O O9 8 0.0182 0.6309 0.9051 1
O O10 8 0.0316 0.0196 0.8184 1
O O11 8 0.0887 0.7278 0.6803 1
O O12 8 0.1669 0.2157 0.7613 1
O O13 8 0.1838 0.0922 0.1088 1
O O14 8 0.2011 0.1325 0.4388 1
] | 4.109 | 0.015 | 0.6244 | 0.021 |
MP | Sm2Be2GeO7 | data_[Sm4Be4Ge2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Be 1.5700 1.0500 0.5900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.5655]
_cell_length_b [7.5655]
_cell_length_c [4.8906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Sm2Be2GeO7]
_chemical_formula_sum '[Sm4 Be4 Ge2 O14]'
_cell_volume [279.9221]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1590 0.6590 0.4956 1
Be Be1 4 0.1338 0.3662 0.9570 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0793 0.1729 0.7908 1
O O4 4 0.1417 0.3583 0.2817 1
O O5 2 0.0000 0.5000 0.8226 1
] | 4.42 | 0.0 | 0.6424 | 0.0 |
MP | Rb3InO3 | data_[Rb12In4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8945]
_cell_length_b [7.1785]
_cell_length_c [11.5708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3InO3]
_chemical_formula_sum '[Rb12 In4 O12]'
_cell_volume [653.7999]
_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 0.0560 0.1270 0.6546 1
Rb Rb1 4 0.3601 0.1807 0.4252 1
Rb Rb2 4 0.3681 0.6960 0.3075 1
In In3 4 0.1611 0.5888 0.5667 1
O O4 4 0.1029 0.0422 0.8999 1
O O5 4 0.2537 0.6462 0.0380 1
O O6 4 0.3064 0.0618 0.1899 1
] | 2.24 | 0.0 | 0.4805 | 0.0 |
MP | Li4V2Si(PO6)2 | data_[Li16V8Si4P8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.4867]
_cell_length_b [9.0067]
_cell_length_c [12.3899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li4V2Si(PO6)2]
_chemical_formula_sum '[Li16 V8 Si4 P8 O48]'
_cell_volume [943.5560]
_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 0.0205 0.3078 0.6965 1
Li Li1 2 0.2381 0.0960 0.0087 1
Li Li2 2 0.2428 0.0095 0.2502 1
Li Li3 2 0.4561 0.2990 0.2930 1
Li Li4 2 0.5561 0.2148 0.7002 1
Li Li5 2 0.7584 0.4928 0.2490 1
Li Li6 2 0.7702 0.4160 0.0030 1
Li Li7 2 0.9563 0.2150 0.2978 1
V V8 2 0.0320 0.4994 0.8923 1
V V9 2 0.4675 0.4966 0.1069 1
V V10 2 0.5349 0.0020 0.3912 1
V V11 2 0.9628 0.0016 0.6113 1
Si Si12 2 0.1041 0.3522 0.1482 1
Si Si13 2 0.7480 0.2960 0.4990 1
P P14 2 0.2492 0.1999 0.4991 1
P P15 2 0.3998 0.3507 0.8516 1
P P16 2 0.6006 0.1469 0.1488 1
P P17 2 0.9004 0.1466 0.8524 1
O O18 2 0.0083 0.0803 0.7684 1
O O19 2 0.0191 0.4072 0.0324 1
O O20 2 0.0981 0.1708 0.1692 1
O O21 2 0.1236 0.2929 0.4338 1
O O22 2 0.1810 0.0957 0.5854 1
O O23 2 0.2245 0.3942 0.8386 1
O O24 2 0.2913 0.3937 0.1631 1
O O25 2 0.3138 0.0899 0.4149 1
O O26 2 0.3755 0.2960 0.5629 1
O O27 2 0.4044 0.1787 0.8316 1
O O28 2 0.4799 0.3985 0.9621 1
O O29 2 0.4922 0.0791 0.2327 1
O O30 2 0.5039 0.4187 0.7651 1
O O31 2 0.5231 0.1000 0.0378 1
O O32 2 0.6044 0.3182 0.1702 1
O O33 2 0.6163 0.1960 0.4283 1
O O34 2 0.6784 0.4093 0.5898 1
O O35 2 0.7262 0.0975 0.8349 1
O O36 2 0.7751 0.0995 0.1662 1
O O37 2 0.8195 0.4054 0.4082 1
O O38 2 0.8756 0.1961 0.5737 1
O O39 2 0.8963 0.3179 0.8306 1
O O40 2 0.9781 0.0995 0.9636 1
O O41 2 0.9940 0.4268 0.2377 1
] | 1.883 | 0.089 | 0.4419 | 0.0849 |
MP | Na3Sc2(MoO4)3 | data_[Na12Sc8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4703]
_cell_length_b [13.6247]
_cell_length_c [7.2880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3Sc2(MoO4)3]
_chemical_formula_sum '[Na12 Sc8 Mo12 O48]'
_cell_volume [1152.4738]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Na Na1 4 0.0000 0.2308 0.7500 1
Na Na2 4 0.0000 0.4873 0.2500 1
Sc Sc3 8 0.2112 0.3428 0.6226 1
Mo Mo4 8 0.2340 0.3880 0.1217 1
Mo Mo5 4 0.0000 0.2184 0.2500 1
O O6 8 0.0368 0.2996 0.4721 1
O O7 8 0.1105 0.1304 0.2307 1
O O8 8 0.1164 0.0829 0.7909 1
O O9 8 0.1549 0.4891 0.5839 1
O O10 8 0.1702 0.3281 0.8743 1
O O11 8 0.2251 0.3118 0.3400 1
] | 1.407 | 0.123 | 0.3806 | 0.1087 |
MP | Rb5Re3S7 | data_[Rb10Re6S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.7423]
_cell_length_b [10.7431]
_cell_length_c [10.7899]
_cell_angle_alpha [60.4824]
_cell_angle_beta [60.7121]
_cell_angle_gamma [60.5272]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb5Re3S7]
_chemical_formula_sum '[Rb10 Re6 S14]'
_cell_volume [891.9032]
_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 1 0.0009 0.0047 0.5709 1
Rb Rb1 1 0.0032 0.5722 0.0083 1
Rb Rb2 1 0.0115 0.9917 0.9953 1
Rb Rb3 1 0.0264 0.4244 0.5218 1
Rb Rb4 1 0.4145 0.5801 0.0040 1
Rb Rb5 1 0.4208 0.0006 0.5792 1
Rb Rb6 1 0.4230 0.9997 1.0000 1
Rb Rb7 1 0.5709 0.1396 0.1409 1
Rb Rb8 1 0.8441 0.4278 0.8927 1
Rb Rb9 1 0.8622 0.8588 0.4239 1
Re Re10 1 0.3752 0.6231 0.3774 1
Re Re11 1 0.3757 0.3770 0.6224 1
Re Re12 1 0.3773 0.6240 0.6225 1
Re Re13 1 0.6217 0.3755 0.3783 1
Re Re14 1 0.6229 0.6241 0.3783 1
Re Re15 1 0.6237 0.3779 0.6233 1
S S16 1 0.1599 0.6132 0.6120 1
S S17 1 0.2100 0.2236 0.7796 1
S S18 1 0.2144 0.7802 0.2214 1
S S19 1 0.2172 0.7844 0.7820 1
S S20 1 0.3868 0.8397 0.3880 1
S S21 1 0.3872 0.3848 0.3852 1
S S22 1 0.3886 0.3872 0.8373 1
S S23 1 0.6119 0.6124 0.1628 1
S S24 1 0.6129 0.1604 0.6131 1
S S25 1 0.6148 0.6150 0.6139 1
S S26 1 0.7777 0.2112 0.2235 1
S S27 1 0.7802 0.7846 0.2220 1
S S28 1 0.7834 0.2248 0.7842 1
S S29 1 0.8376 0.3865 0.3870 1
] | 1.644 | 0.0 | 0.4128 | 0.0 |
MP | Li3Sn2(PO4)3 | data_[Li12Sn8P12O48]
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/c]
_cell_length_a [8.9071]
_cell_length_b [9.3891]
_cell_length_c [12.5429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0367]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li3Sn2(PO4)3]
_chemical_formula_sum '[Li12 Sn8 P12 O48]'
_cell_volume [1046.3499]
_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 0.2927 0.2306 0.9114 1
Li Li1 2 0.0000 0.0000 0.0000 1
Li Li2 2 0.0000 0.1322 0.2500 1
Li Li3 2 0.5000 0.4279 0.2500 1
Li Li4 2 0.5000 0.5000 0.0000 1
Sn Sn5 4 0.1756 0.4884 0.3336 1
Sn Sn6 4 0.2931 0.0095 0.1407 1
P P7 4 0.2040 0.3451 0.0906 1
P P8 4 0.3420 0.1516 0.3964 1
P P9 2 0.0000 0.1508 0.7500 1
P P10 2 0.5000 0.2725 0.7500 1
O O11 4 0.0406 0.3785 0.1114 1
O O12 4 0.0640 0.0437 0.6623 1
O O13 4 0.1227 0.2347 0.8106 1
O O14 4 0.2023 0.1793 0.0569 1
O O15 4 0.2500 0.1103 0.2884 1
O O16 4 0.2509 0.0822 0.4859 1
O O17 4 0.2641 0.4188 0.9914 1
O O18 4 0.3160 0.3732 0.1849 1
O O19 4 0.3551 0.3134 0.4102 1
O O20 4 0.3734 0.1758 0.6977 1
O O21 4 0.4351 0.3651 0.8368 1
O O22 4 0.4982 0.0792 0.3965 1
] | 2.171 | 0.09 | 0.4734 | 0.0857 |
MP | Y(CuTe)3 | data_[Y6Cu18Te18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.4646]
_cell_length_b [7.4646]
_cell_length_c [20.8972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Y(CuTe)3]
_chemical_formula_sum '[Y6 Cu18 Te18]'
_cell_volume [1008.3926]
_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
[
Y Y0 6 0.0000 0.0000 0.1656 1
Cu Cu1 18 0.0078 0.3656 0.6236 1
Te Te2 18 0.0027 0.3144 0.4179 1
] | 0.763 | 0.032 | 0.2681 | 0.0383 |
MP | Sc(CO2)3 | data_[Sc4C12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5764]
_cell_length_b [6.7840]
_cell_length_c [9.2868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sc(CO2)3]
_chemical_formula_sum '[Sc4 C12 O24]'
_cell_volume [657.7756]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.0000 0.0000 1
Sc Sc1 2 0.5000 0.0000 0.5000 1
C C2 4 0.0631 0.0976 0.3446 1
C C3 4 0.2864 0.6979 0.5815 1
C C4 4 0.3603 0.2138 0.7486 1
O O5 4 0.0064 0.1027 0.2160 1
O O6 4 0.0647 0.2149 0.4480 1
O O7 4 0.1938 0.5864 0.5449 1
O O8 4 0.3573 0.7135 0.0075 1
O O9 4 0.3672 0.1733 0.3550 1
O O10 4 0.4435 0.1522 0.6779 1
] | 0.129 | 0.563 | 0.0781 | 0.3195 |
MP | FeGe4H24C8(S5N)2 | data_[Fe2Ge8H48C16S20N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.5814]
_cell_length_b [9.5814]
_cell_length_c [14.6246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [FeGe4H24C8(S5N)2]
_chemical_formula_sum '[Fe2 Ge8 H48 C16 S20 N4]'
_cell_volume [1342.5996]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.5000 0.2500 1
Ge Ge1 8 0.0658 0.1783 0.0897 1
H H2 8 0.0110 0.6856 0.6734 1
H H3 8 0.0466 0.3853 0.8725 1
H H4 8 0.0637 0.1656 0.5833 1
H H5 8 0.0837 0.0963 0.3815 1
H H6 8 0.0952 0.8021 0.5212 1
H H7 8 0.1406 0.3277 0.7739 1
C C8 8 0.0351 0.8785 0.5604 1
C C9 8 0.0806 0.6002 0.6897 1
S S10 8 0.1140 0.7508 0.0002 1
S S11 8 0.1465 0.6476 0.3285 1
S S12 4 0.0000 0.0000 0.1825 1
N N13 2 0.0000 0.0000 0.5000 1
N N14 2 0.0000 0.5000 0.7500 1
] | 0.316 | 0.084 | 0.1501 | 0.0813 |
MP | Hg(ClO3)2 | data_[Hg2Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.8314]
_cell_length_b [5.6172]
_cell_length_c [9.4486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Hg(ClO3)2]
_chemical_formula_sum '[Hg2 Cl4 O12]'
_cell_volume [303.9621]
_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
[
Hg Hg0 2 0.0715 0.7770 0.1864 1
Cl Cl1 2 0.2685 0.2554 0.6041 1
Cl Cl2 2 0.3559 0.2866 0.1387 1
O O3 2 0.0662 0.4257 0.5900 1
O O4 2 0.1639 0.0978 0.0666 1
O O5 2 0.2222 0.0865 0.7263 1
O O6 2 0.2691 0.3904 0.2647 1
O O7 2 0.3360 0.4713 0.0251 1
O O8 2 0.4897 0.3878 0.6567 1
] | 2.649 | 0.0 | 0.519 | 0.0 |
MP | HoBr3 | data_[Ho2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [10.1596]
_cell_length_b [10.1596]
_cell_length_c [3.7402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [HoBr3]
_chemical_formula_sum '[Ho2 Br6]'
_cell_volume [334.3362]
_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
[
Ho Ho0 2 0.3333 0.6667 0.7500 1
Br Br1 6 0.2126 0.4251 0.2500 1
] | 2.841 | 0.0 | 0.5354 | 0.0 |
MP | CaHg2Pd | data_[Ca2Hg4Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.7241]
_cell_length_b [12.6370]
_cell_length_c [17.8404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaHg2Pd]
_chemical_formula_sum '[Ca2 Hg4 Pd2]'
_cell_volume [2643.1800]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Hg Hg1 4 0.2264 0.5000 0.5000 1
Pd Pd2 2 0.0000 0.5000 0.5000 1
] | 0.306 | 1.342 | 0.1468 | 0.5352 |
MP | Ca2BiAu | data_[Ca8Bi4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6329]
_cell_length_b [7.6329]
_cell_length_c [7.6329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca2BiAu]
_chemical_formula_sum '[Ca8 Bi4 Au4]'
_cell_volume [444.6971]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2500 0.2500 0.2500 1
Bi Bi1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
] | 0.0 | 0.0 | 0.0 | 0.0 |
MP | K2U(Si2O5)3 | data_[K16U8Si48O120]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.5955]
_cell_length_b [7.1764]
_cell_length_c [17.3278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2U(Si2O5)3]
_chemical_formula_sum '[K16 U8 Si48 O120]'
_cell_volume [3035.0125]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1030 0.4494 0.7586 1
K K1 8 0.1578 0.4764 0.9955 1
U U2 8 0.1213 0.0319 0.3729 1
Si Si3 8 0.0050 0.3387 0.3907 1
Si Si4 8 0.0053 0.2470 0.9279 1
Si Si5 8 0.0794 0.0381 0.1623 1
Si Si6 8 0.1800 0.0422 0.5798 1
Si Si7 8 0.2354 0.2632 0.8552 1
Si Si8 8 0.2476 0.3555 0.6796 1
O O9 8 0.0015 0.2953 0.4821 1
O O10 8 0.0085 0.4376 0.6247 1
O O11 8 0.0431 0.1022 0.6028 1
O O12 8 0.0470 0.2394 0.1630 1
O O13 8 0.0645 0.2863 0.3669 1
O O14 8 0.0654 0.1699 0.9188 1
O O15 8 0.0916 0.0467 0.7487 1
O O16 8 0.1355 0.0788 0.1224 1
O O17 8 0.1574 0.1146 0.4941 1
O O18 8 0.1735 0.2335 0.8739 1
O O19 8 0.1902 0.1975 0.3318 1
O O20 8 0.1995 0.2231 0.6346 1
O O21 8 0.2305 0.4356 0.1426 1
O O22 8 0.2324 0.1012 0.0771 1
O O23 8 0.2361 0.3655 0.7706 1
] | 0.016 | 0.008 | 0.0153 | 0.0128 |
MP | InGaSnO5 | data_[In4Ga4Sn4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [11.0550]
_cell_length_b [3.2602]
_cell_length_c [12.0185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [InGaSnO5]
_chemical_formula_sum '[In4 Ga4 Sn4 O20]'
_cell_volume [427.7680]
_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
[
In In0 2 0.3034 0.5000 0.0769 1
In In1 2 0.3817 0.0000 0.3288 1
Ga Ga2 2 0.0852 0.5000 0.2633 1
Ga Ga3 2 0.4003 0.0000 0.8483 1
Sn Sn4 2 0.3113 0.5000 0.5929 1
Sn Sn5 1 0.0000 0.0000 0.0000 1
Sn Sn6 1 0.0000 0.0000 0.5000 1
O O7 2 0.0009 0.5000 0.1156 1
O O8 2 0.0489 0.0000 0.3335 1
O O9 2 0.1164 0.5000 0.5470 1
O O10 2 0.1850 0.0000 0.0308 1
O O11 2 0.2542 0.5000 0.2569 1
O O12 2 0.3012 0.0000 0.7062 1
O O13 2 0.3135 0.0000 0.4857 1
O O14 2 0.3703 0.5000 0.9159 1
O O15 2 0.4275 0.0000 0.1488 1
O O16 2 0.4966 0.5000 0.6394 1
] | 1.869 | 0.004 | 0.4403 | 0.0073 |
MP | BaTi5O11 | data_[Ba4Ti20O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6248]
_cell_length_b [14.2445]
_cell_length_c [10.0427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.3470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaTi5O11]
_chemical_formula_sum '[Ba4 Ti20 O44]'
_cell_volume [831.3044]
_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 0.0352 0.0822 0.2361 1
Ti Ti1 4 0.0238 0.6603 0.6547 1
Ti Ti2 4 0.2389 0.1764 0.6903 1
Ti Ti3 4 0.2959 0.6605 0.0510 1
Ti Ti4 4 0.4780 0.5099 0.7305 1
Ti Ti5 4 0.4904 0.1751 0.0702 1
O O6 4 0.0108 0.7482 0.0051 1
O O7 4 0.0199 0.6040 0.8397 1
O O8 4 0.2127 0.5718 0.6712 1
O O9 4 0.2343 0.2396 0.8712 1
O O10 4 0.2464 0.0871 0.0249 1
O O11 4 0.2685 0.7408 0.8754 1
O O12 4 0.2805 0.0834 0.5847 1
O O13 4 0.2993 0.5912 0.2281 1
O O14 4 0.4788 0.2409 0.2433 1
O O15 4 0.4939 0.0738 0.3930 1
O O16 4 0.4989 0.0979 0.9128 1
] | 2.623 | 0.008 | 0.5167 | 0.0128 |
MP | Cu7PSe6 | data_[Cu28P4Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.4426]
_cell_length_b [7.1662]
_cell_length_c [10.1225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Cu7PSe6]
_chemical_formula_sum '[Cu28 P4 Se24]'
_cell_volume [1047.6660]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0409 0.9261 0.5854 1
Cu Cu1 4 0.0560 0.5610 0.9262 1
Cu Cu2 4 0.1213 0.3138 0.7722 1
Cu Cu3 4 0.1495 0.9806 0.8606 1
Cu Cu4 4 0.2127 0.2783 0.2449 1
Cu Cu5 4 0.2329 0.5858 0.5450 1
Cu Cu6 4 0.2330 0.4590 0.0038 1
P P7 4 0.1257 0.7520 0.2532 1
Se Se8 4 0.0034 0.7512 0.1162 1
Se Se9 4 0.1104 0.2331 0.0075 1
Se Se10 4 0.1197 0.4903 0.3762 1
Se Se11 4 0.1223 0.7158 0.7307 1
Se Se12 4 0.1275 0.0084 0.3783 1
Se Se13 4 0.2483 0.2540 0.6237 1
] | 0.046 | 0.065 | 0.0353 | 0.0667 |
MP | K2FePCO7 | data_[K4Fe2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5808]
_cell_length_b [6.8373]
_cell_length_c [9.6707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3653]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2FePCO7]
_chemical_formula_sum '[K4 Fe2 P2 C2 O14]'
_cell_volume [368.9079]
_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 0.2448 0.5209 0.2426 1
Fe Fe1 2 0.2306 0.7500 0.6406 1
P P2 2 0.2813 0.2500 0.5673 1
C C3 2 0.2694 0.7500 0.9014 1
O O4 4 0.2445 0.0631 0.6549 1
O O5 2 0.0619 0.7500 0.8326 1
O O6 2 0.1043 0.2500 0.4395 1
O O7 2 0.2917 0.7500 0.0299 1
O O8 2 0.4523 0.7500 0.8161 1
O O9 2 0.4534 0.7500 0.4851 1
] | 1.186 | 0.0 | 0.3468 | 0.0 |
MP | Sb26O53 | data_[Sb26O53]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9828]
_cell_length_b [5.5539]
_cell_length_c [39.8002]
_cell_angle_alpha [92.4254]
_cell_angle_beta [92.7966]
_cell_angle_gamma [90.3349]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sb26O53]
_chemical_formula_sum '[Sb26 O53]'
_cell_volume [1099.0869]
_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
[
Sb Sb0 1 0.0715 0.2083 0.7200 1
Sb Sb1 1 0.0734 0.3965 0.5732 1
Sb Sb2 1 0.0739 0.8033 0.6466 1
Sb Sb3 1 0.1510 0.6178 0.7952 1
Sb Sb4 1 0.1614 0.4618 0.9385 1
Sb Sb5 1 0.2223 0.0306 0.8693 1
Sb Sb6 1 0.2509 0.5702 0.0143 1
Sb Sb7 1 0.2900 0.0930 0.0603 1
Sb Sb8 1 0.3305 0.2918 0.2720 1
Sb Sb9 1 0.3426 0.8847 0.1990 1
Sb Sb10 1 0.4055 0.6963 0.3480 1
Sb Sb11 1 0.4883 0.0938 0.4240 1
Sb Sb12 1 0.4896 0.4972 0.4973 1
Sb Sb13 1 0.4900 0.9001 0.5706 1
Sb Sb14 1 0.5735 0.3031 0.6465 1
Sb Sb15 1 0.6425 0.5433 0.8692 1
Sb Sb16 1 0.6532 0.1196 0.7957 1
Sb Sb17 1 0.6544 0.7060 0.7221 1
Sb Sb18 1 0.7146 0.9727 0.9467 1
Sb Sb19 1 0.7402 0.5389 0.0849 1
Sb Sb20 1 0.8176 0.0304 0.1399 1
Sb Sb21 1 0.8179 0.4076 0.2005 1
Sb Sb22 1 0.9053 0.5976 0.4213 1
Sb Sb23 1 0.9057 0.1966 0.3482 1
Sb Sb24 1 0.9120 0.7989 0.2753 1
Sb Sb25 1 0.9891 0.9973 0.4973 1
O O26 1 0.0157 0.4481 0.2457 1
O O27 1 0.0192 0.3679 0.9809 1
O O28 1 0.0260 0.8614 0.9987 1
O O29 1 0.0306 0.6786 0.1847 1
O O30 1 0.0467 0.4950 0.0548 1
O O31 1 0.0475 0.1362 0.3017 1
O O32 1 0.0848 0.1431 0.1784 1
O O33 1 0.1279 0.9225 0.3663 1
O O34 1 0.1753 0.0565 0.5441 1
O O35 1 0.1838 0.9616 0.2451 1
O O36 1 0.1961 0.2709 0.4793 1
O O37 1 0.1975 0.4239 0.3664 1
O O38 1 0.2140 0.7402 0.6001 1
O O39 1 0.2234 0.6396 0.3015 1
O O40 1 0.2683 0.7723 0.4794 1
O O41 1 0.2942 0.5282 0.6647 1
O O42 1 0.3233 0.6811 0.8424 1
O O43 1 0.3495 0.5583 0.5440 1
O O44 1 0.3497 0.9002 0.7782 1
O O45 1 0.3683 0.0289 0.6648 1
O O46 1 0.3797 0.3682 0.8996 1
O O47 1 0.3884 0.2421 0.6000 1
O O48 1 0.4419 0.4008 0.7780 1
O O49 1 0.4534 0.6104 0.9674 1
O O50 1 0.4799 0.3025 0.0278 1
O O51 1 0.4831 0.8051 0.0393 1
O O52 1 0.5023 0.8649 0.8999 1
O O53 1 0.5073 0.8491 0.1545 1
O O54 1 0.5238 0.1864 0.8429 1
O O55 1 0.5459 0.6217 0.2204 1
O O56 1 0.5910 0.7548 0.3948 1
O O57 1 0.6085 0.1314 0.2193 1
O O58 1 0.6139 0.9695 0.3299 1
O O59 1 0.6294 0.4366 0.4508 1
O O60 1 0.6475 0.3384 0.1557 1
O O61 1 0.6848 0.4712 0.3303 1
O O62 1 0.7109 0.2226 0.5155 1
O O63 1 0.7585 0.3655 0.6932 1
O O64 1 0.7641 0.2561 0.3947 1
O O65 1 0.7793 0.5777 0.6286 1
O O66 1 0.7826 0.7239 0.5156 1
O O67 1 0.7903 0.0520 0.7490 1
O O68 1 0.8032 0.9384 0.4507 1
O O69 1 0.8544 0.0793 0.6287 1
O O70 1 0.8560 0.1953 0.0979 1
O O71 1 0.8615 0.8346 0.8130 1
O O72 1 0.9247 0.2095 0.9173 1
O O73 1 0.9321 0.8669 0.6931 1
O O74 1 0.9580 0.3364 0.8131 1
O O75 1 0.9643 0.0072 0.0287 1
O O76 1 0.9672 0.7408 0.9243 1
O O77 1 0.9720 0.5540 0.7485 1
O O78 1 0.9806 0.7581 0.1164 1
] | 0.942 | 0.424 | 0.3041 | 0.265 |
MP | LiGe2(PO4)3 | data_[Li6Ge12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.3893]
_cell_length_b [8.3893]
_cell_length_c [20.7344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [LiGe2(PO4)3]
_chemical_formula_sum '[Li6 Ge12 P18 O72]'
_cell_volume [1263.7836]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.0000 1
Ge Ge1 12 0.0000 0.0000 0.1411 1
P P2 18 0.0000 0.2882 0.2500 1
O O3 36 0.0150 0.1964 0.1882 1
O O4 36 0.0254 0.1846 0.9183 1
] | 3.442 | 0.009 | 0.5811 | 0.014 |
MP | Mg(InSe2)2 | data_[Mg8In16Se32]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.4588]
_cell_length_b [11.4588]
_cell_length_c [11.4588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mg(InSe2)2]
_chemical_formula_sum '[Mg8 In16 Se32]'
_cell_volume [1504.5835]
_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
[
Mg Mg0 8 0.0000 0.0000 0.0000 1
In In1 16 0.1250 0.1250 0.6250 1
Se Se2 32 0.1178 0.1178 0.3822 1
] | 0.0 | 0.036 | 0.0 | 0.042 |
MP | Ba2ZnTe3 | data_[Ba8Zn4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8762]
_cell_length_b [4.7322]
_cell_length_c [19.1601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2ZnTe3]
_chemical_formula_sum '[Ba8 Zn4 Te12]'
_cell_volume [895.4649]
_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 0.0803 0.7500 0.2118 1
Ba Ba1 4 0.2460 0.2500 0.4579 1
Zn Zn2 4 0.1399 0.7500 0.6364 1
Te Te3 4 0.0046 0.2500 0.6015 1
Te Te4 4 0.1210 0.2500 0.0700 1
Te Te5 4 0.1850 0.7500 0.7749 1
] | 1.292 | 0.027 | 0.3635 | 0.0335 |
MP | Na9Zr8Si4(P4O23)2 | data_[Na9Zr8Si4P8O46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1182]
_cell_length_b [9.5381]
_cell_length_c [14.6245]
_cell_angle_alpha [91.7173]
_cell_angle_beta [107.6848]
_cell_angle_gamma [117.5775]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na9Zr8Si4(P4O23)2]
_chemical_formula_sum '[Na9 Zr8 Si4 P8 O46]'
_cell_volume [1051.9669]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0799 0.3025 0.1025 1
Na Na1 1 0.0806 0.8144 0.6008 1
Na Na2 1 0.3775 0.7147 0.4230 1
Na Na3 1 0.4007 0.2318 0.9249 1
Na Na4 1 0.5580 0.7314 0.2161 1
Na Na5 1 0.6109 0.2373 0.7213 1
Na Na6 1 0.8590 0.4956 0.4421 1
Na Na7 1 0.9022 0.6830 0.8649 1
Na Na8 1 0.9042 0.1421 0.3732 1
Zr Zr9 1 0.1282 0.3681 0.8748 1
Zr Zr10 1 0.1395 0.8947 0.3765 1
Zr Zr11 1 0.3530 0.3817 0.3451 1
Zr Zr12 1 0.3577 0.8813 0.8376 1
Zr Zr13 1 0.5767 0.5619 0.6244 1
Zr Zr14 1 0.6202 0.0966 0.1436 1
Zr Zr15 1 0.8376 0.6379 0.0879 1
Zr Zr16 1 0.8450 0.1445 0.5917 1
Si Si17 1 0.5442 0.6343 0.8615 1
Si Si18 1 0.5564 0.1523 0.3671 1
Si Si19 1 0.9684 0.5159 0.6978 1
Si Si20 1 0.9739 0.0121 0.1962 1
P P21 1 0.0011 0.4798 0.2803 1
P P22 1 0.0092 0.9736 0.7749 1
P P23 1 0.2175 0.1803 0.5746 1
P P24 1 0.2454 0.8857 0.0886 1
P P25 1 0.4444 0.8771 0.6140 1
P P26 1 0.4472 0.3926 0.1173 1
P P27 1 0.7434 0.7685 0.4552 1
P P28 1 0.7569 0.2742 0.9584 1
O O29 1 0.0062 0.0405 0.0978 1
O O30 1 0.0117 0.5511 0.6017 1
O O31 1 0.0672 0.7205 0.0520 1
O O32 1 0.0701 0.1426 0.8457 1
O O33 1 0.0733 0.6518 0.3504 1
O O34 1 0.0766 0.2371 0.5481 1
O O35 1 0.1233 0.6406 0.8034 1
O O36 1 0.1331 0.1391 0.3017 1
O O37 1 0.1817 0.4796 0.2895 1
O O38 1 0.1975 0.9917 0.7832 1
O O39 1 0.2184 0.1009 0.4817 1
O O40 1 0.2517 0.8876 0.9674 1
O O41 1 0.2963 0.3661 0.0197 1
O O42 1 0.2977 0.8563 0.5182 1
O O43 1 0.3598 0.4708 0.8558 1
O O44 1 0.3713 0.9876 0.3549 1
O O45 1 0.3773 0.8888 0.6977 1
O O46 1 0.3774 0.4035 0.1995 1
O O47 1 0.3965 0.4558 0.4839 1
O O48 1 0.4035 0.3158 0.6413 1
O O49 1 0.4094 0.8529 0.1288 1
O O50 1 0.4390 0.0064 0.9841 1
O O51 1 0.4903 0.7420 0.6070 1
O O52 1 0.5026 0.2624 0.1136 1
O O53 1 0.5080 0.7854 0.8688 1
O O54 1 0.5384 0.3142 0.3666 1
O O55 1 0.5714 0.6518 0.3684 1
O O56 1 0.5956 0.6135 0.7670 1
O O57 1 0.6016 0.1505 0.8664 1
O O58 1 0.6133 0.5608 0.1306 1
O O59 1 0.6173 0.0421 0.6317 1
O O60 1 0.6315 0.1332 0.2825 1
O O61 1 0.7127 0.6789 0.9614 1
O O62 1 0.7185 0.1985 0.4720 1
O O63 1 0.7224 0.4145 0.9770 1
O O64 1 0.7408 0.9290 0.4741 1
O O65 1 0.7561 0.6926 0.5478 1
O O66 1 0.7723 0.1961 0.0502 1
O O67 1 0.7765 0.5013 0.6923 1
O O68 1 0.7886 0.0068 0.1999 1
O O69 1 0.9078 0.8008 0.4285 1
O O70 1 0.9364 0.5103 0.1733 1
O O71 1 0.9367 0.3425 0.9395 1
O O72 1 0.9457 0.0142 0.6703 1
O O73 1 0.9526 0.3327 0.7223 1
O O74 1 0.9641 0.8356 0.2239 1
] | 1.351 | 0.52 | 0.3724 | 0.3035 |
MP | K4CdCl6 | data_[K24Cd6Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.3268]
_cell_length_b [12.3268]
_cell_length_c [15.1484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K4CdCl6]
_chemical_formula_sum '[K24 Cd6 Cl36]'
_cell_volume [1993.4004]
_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
[
K K0 18 0.0000 0.3765 0.7500 1
K K1 6 0.0000 0.0000 0.2500 1
Cd Cd2 6 0.0000 0.0000 0.0000 1
Cl Cl3 36 0.0322 0.1912 0.8975 1
] | 3.983 | 0.0 | 0.6167 | 0.0 |
MP | Ba7Sr5(MoN4)4 | data_[Ba14Sr10Mo8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.0874]
_cell_length_b [10.7155]
_cell_length_c [12.1109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba7Sr5(MoN4)4]
_chemical_formula_sum '[Ba14 Sr10 Mo8 N32]'
_cell_volume [1309.0765]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0545 0.7255 0.8810 1
Ba Ba1 2 0.0555 0.2274 0.6170 1
Ba Ba2 2 0.1224 0.5285 0.1455 1
Ba Ba3 2 0.3761 0.4716 0.8533 1
Ba Ba4 2 0.3769 0.9714 0.6460 1
Ba Ba5 2 0.4416 0.7741 0.3828 1
Ba Ba6 2 0.4431 0.2742 0.1168 1
Sr Sr7 2 0.1285 0.0347 0.3624 1
Sr Sr8 2 0.2172 0.6240 0.6039 1
Sr Sr9 2 0.2176 0.1238 0.8959 1
Sr Sr10 2 0.2810 0.8768 0.1046 1
Sr Sr11 2 0.2819 0.3761 0.3968 1
Mo Mo12 2 0.0456 0.4036 0.8830 1
Mo Mo13 2 0.0473 0.9022 0.6123 1
Mo Mo14 2 0.4488 0.0962 0.3845 1
Mo Mo15 2 0.4527 0.5968 0.1153 1
N N16 2 0.0507 0.2696 0.3245 1
N N17 2 0.0527 0.7737 0.1813 1
N N18 2 0.0685 0.5062 0.4692 1
N N19 2 0.0704 0.0057 0.0341 1
N N20 2 0.1233 0.5050 0.7738 1
N N21 2 0.1263 0.0024 0.7220 1
N N22 2 0.1771 0.3409 0.9802 1
N N23 2 0.1779 0.8422 0.5142 1
N N24 2 0.3191 0.1594 0.4821 1
N N25 2 0.3226 0.6598 0.0177 1
N N26 2 0.3630 0.9957 0.2787 1
N N27 2 0.3724 0.4950 0.2232 1
N N28 2 0.4301 0.9943 0.9659 1
N N29 2 0.4322 0.4935 0.5354 1
N N30 2 0.4481 0.2255 0.8185 1
N N31 2 0.4510 0.7243 0.6813 1
] | 2.078 | 0.0 | 0.4636 | 0.0 |
MP | ScGaO3 | data_[Sc2Ga2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3256]
_cell_length_b [3.3256]
_cell_length_c [11.8647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ScGaO3]
_chemical_formula_sum '[Sc2 Ga2 O6]'
_cell_volume [113.6375]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.0836 1
O O3 2 0.0000 0.0000 0.2500 1
] | 2.7 | 0.018 | 0.5234 | 0.0243 |
MP | Ca5As3CO12 | data_[Ca10As6C2O24]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.0318]
_cell_length_b [10.0318]
_cell_length_c [7.0029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ca5As3CO12]
_chemical_formula_sum '[Ca10 As6 C2 O24]'
_cell_volume [610.3349]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0105 0.2634 0.7500 1
Ca Ca1 4 0.3333 0.6667 0.0015 1
As As2 6 0.0277 0.6294 0.7500 1
C C3 2 0.0000 0.0000 0.2500 1
O O4 12 0.0931 0.7495 0.5555 1
O O5 6 0.1326 0.5341 0.7500 1
O O6 6 0.1666 0.4958 0.2500 1
] | 0.707 | 0.311 | 0.2559 | 0.2141 |
MP | Li2FeSiO4 | data_[Li4Fe2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4904]
_cell_length_b [5.0346]
_cell_length_c [6.3449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7279]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2FeSiO4]
_chemical_formula_sum '[Li4 Fe2 Si2 O8]'
_cell_volume [175.3085]
_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 0.1646 0.9958 0.9963 1
Li Li1 2 0.3497 0.4953 0.2247 1
Fe Fe2 2 0.1823 0.9887 0.4851 1
Si Si3 2 0.3236 0.5013 0.7558 1
O O4 2 0.1804 0.3877 0.9575 1
O O5 2 0.1867 0.4059 0.5240 1
O O6 2 0.3204 0.8299 0.7530 1
O O7 2 0.3912 0.8971 0.2458 1
] | 3.189 | 0.022 | 0.5628 | 0.0285 |
MP | KMnF3 | data_[K4Mn4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.0230]
_cell_length_b [6.0230]
_cell_length_c [8.5380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [KMnF3]
_chemical_formula_sum '[K4 Mn4 F12]'
_cell_volume [309.7284]
_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 0.5000 0.2479 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
F F3 4 0.0000 0.0000 0.2499 1
F F4 4 0.2258 0.2742 0.5000 1
F F5 4 0.2499 0.7499 0.0000 1
] | 2.677 | 0.001 | 0.5214 | 0.0024 |
MP | Mg2CrGa3S8 | data_[Mg6Cr3Ga9S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3067]
_cell_length_b [7.3067]
_cell_length_c [17.9449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg2CrGa3S8]
_chemical_formula_sum '[Mg6 Cr3 Ga9 S24]'
_cell_volume [829.6741]
_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
[
Mg Mg0 6 0.0000 0.0000 0.1253 1
Cr Cr1 3 0.0000 0.0000 0.5000 1
Ga Ga2 9 0.0000 0.5000 0.0000 1
S S3 18 0.0342 0.5171 0.2518 1
S S4 6 0.0000 0.0000 0.7390 1
] | 1.115 | 0.086 | 0.335 | 0.0827 |
MP | Li3N | data_[Li6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5645]
_cell_length_b [3.5645]
_cell_length_c [6.3490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Li3N]
_chemical_formula_sum '[Li6 N2]'
_cell_volume [69.8615]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.3333 0.6667 0.5767 1
Li Li1 2 0.0000 0.0000 0.2500 1
N N2 2 0.3333 0.6667 0.2500 1
] | 1.218 | 0.004 | 0.3519 | 0.0073 |
MP | FeSi | data_[Fe4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [4.4482]
_cell_length_b [4.4482]
_cell_length_c [4.4482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [FeSi]
_chemical_formula_sum '[Fe4 Si4]'
_cell_volume [88.0155]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1363 0.1363 0.1363 1
Si Si1 4 0.1592 0.3408 0.6592 1
] | 0.18 | 0.0 | 0.1001 | 0.0 |
MP | Mo2W(SeS2)2 | data_[Mo2W1Se2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.2342]
_cell_length_b [3.2342]
_cell_length_c [29.6932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mo2W(SeS2)2]
_chemical_formula_sum '[Mo2 W1 Se2 S4]'
_cell_volume [268.9795]
_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
[
Mo Mo0 2 0.3333 0.6667 0.7686 1
W W1 1 0.6667 0.3333 0.0000 1
Se Se2 2 0.3333 0.6667 0.0578 1
S S3 2 0.6667 0.3333 0.1791 1
S S4 2 0.6667 0.3333 0.7164 1
] | 0.586 | 0.066 | 0.2273 | 0.0675 |
MP | V(PO3)4 | data_[V4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pbcn]
_cell_length_a [12.8665]
_cell_length_b [8.4106]
_cell_length_c [9.1947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [V(PO3)4]
_chemical_formula_sum '[V4 P16 O48]'
_cell_volume [995.0042]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.3547 0.7500 1
P P1 8 0.1457 0.1843 0.5073 1
P P2 8 0.1484 0.4641 0.0158 1
O O3 8 0.0675 0.4740 0.1346 1
O O4 8 0.0731 0.2020 0.6392 1
O O5 8 0.1145 0.0938 0.3790 1
O O6 8 0.1159 0.3688 0.8823 1
O O7 8 0.1846 0.3645 0.4649 1
O O8 8 0.2477 0.3817 0.0836 1
] | 1.646 | 0.009 | 0.413 | 0.014 |
MP | Ca(YTe2)2 | data_[Ca1Y2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.5438]
_cell_length_b [4.4220]
_cell_length_c [7.7625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca(YTe2)2]
_chemical_formula_sum '[Ca1 Y2 Te4]'
_cell_volume [246.4839]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.5000 0.0000 0.5000 1
Y Y1 1 0.0000 0.0000 0.0000 1
Y Y2 1 0.5000 0.5000 0.0000 1
Te Te3 2 0.2402 0.5000 0.2449 1
Te Te4 2 0.2541 0.0000 0.7622 1
] | 0.611 | 0.01 | 0.2334 | 0.0152 |
MP | Al2O3 | data_[Al12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2232]
_cell_length_b [5.3455]
_cell_length_c [20.0077]
_cell_angle_alpha [91.3191]
_cell_angle_beta [96.4441]
_cell_angle_gamma [115.7417]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al12 O18]'
_cell_volume [498.3982]
_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
[
Al Al0 1 0.0258 0.8591 0.6222 1
Al Al1 1 0.1529 0.8686 0.7878 1
Al Al2 1 0.1842 0.3781 0.8209 1
Al Al3 1 0.4035 0.3030 0.3680 1
Al Al4 1 0.5079 0.7617 0.5594 1
Al Al5 1 0.5121 0.2588 0.5240 1
Al Al6 1 0.5504 0.1601 0.2233 1
Al Al7 1 0.5861 0.9019 0.7218 1
Al Al8 1 0.7142 0.4030 0.8911 1
Al Al9 1 0.7498 0.9225 0.9763 1
Al Al10 1 0.9380 0.2563 0.4571 1
Al Al11 1 0.9631 0.0247 0.1414 1
O O12 1 0.0599 0.1924 0.3844 1
O O13 1 0.2461 0.9634 0.1703 1
O O14 1 0.2574 0.9498 0.7000 1
O O15 1 0.2628 0.4358 0.5141 1
O O16 1 0.2774 0.9536 0.5635 1
O O17 1 0.3760 0.6497 0.7720 1
O O18 1 0.3888 0.1792 0.8396 1
O O19 1 0.5366 0.3265 0.2949 1
O O20 1 0.5868 0.6218 0.9250 1
O O21 1 0.6528 0.3691 0.4391 1
O O22 1 0.7066 0.0240 0.5086 1
O O23 1 0.7205 0.9182 0.6440 1
O O24 1 0.7482 0.5515 0.5782 1
O O25 1 0.8037 0.9168 0.0613 1
O O26 1 0.8597 0.1901 0.1986 1
O O27 1 0.8663 0.2281 0.9400 1
O O28 1 0.9132 0.0532 0.7776 1
O O29 1 0.9812 0.5731 0.8374 1
] | 3.108 | 0.195 | 0.5566 | 0.1532 |
MP | K3InF6 | data_[K96In32F192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fd-3]
_cell_length_a [18.1901]
_cell_length_b [18.1901]
_cell_length_c [18.1901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [K3InF6]
_chemical_formula_sum '[K96 In32 F192]'
_cell_volume [6018.7613]
_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
[
K K0 48 0.0000 0.0000 0.2394 1
K K1 32 0.1197 0.1197 0.3803 1
K K2 8 0.0000 0.0000 0.0000 1
K K3 8 0.0000 0.0000 0.5000 1
In In4 16 0.1250 0.1250 0.1250 1
In In5 16 0.1250 0.1250 0.6250 1
F F6 96 0.0103 0.1348 0.1131 1
F F7 96 0.0163 0.1492 0.5931 1
] | 5.21 | 0.004 | 0.6835 | 0.0073 |
MP | Ba4In2Te2Se5 | data_[Ba8In4Te4Se10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.7622]
_cell_length_b [8.7622]
_cell_length_c [11.4925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ba4In2Te2Se5]
_chemical_formula_sum '[Ba8 In4 Te4 Se10]'
_cell_volume [882.3539]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.2848 1
Ba Ba1 4 0.1574 0.3426 0.0000 1
In In2 4 0.0000 0.5000 0.3453 1
Te Te3 4 0.1800 0.3200 0.5000 1
Se Se4 8 0.1585 0.6585 0.1982 1
Se Se5 2 0.0000 0.0000 0.0000 1
] | 1.843 | 0.01 | 0.4372 | 0.0152 |
MP | NaLi3SiO4 | data_[Na16Li48Si16O64]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [10.8746]
_cell_length_b [10.8746]
_cell_length_c [12.7364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [NaLi3SiO4]
_chemical_formula_sum '[Na16 Li48 Si16 O64]'
_cell_volume [1506.1623]
_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
[
Na Na0 16 0.2214 0.2645 0.0296 1
Li Li1 16 0.0012 0.1342 0.3031 1
Li Li2 16 0.0205 0.3419 0.6809 1
Li Li3 16 0.0301 0.3402 0.1882 1
Si Si4 16 0.0388 0.3185 0.4301 1
O O5 16 0.0386 0.1478 0.7117 1
O O6 16 0.0510 0.1735 0.9240 1
O O7 16 0.0822 0.1731 0.4419 1
O O8 16 0.0961 0.1641 0.1712 1
] | 4.599 | 0.0 | 0.6523 | 0.0 |
MP | Li3VCr2O6 | data_[Li6V2Cr4O12]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0209]
_cell_length_b [2.9721]
_cell_length_c [5.9544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3VCr2O6]
_chemical_formula_sum '[Li6 V2 Cr4 O12]'
_cell_volume [223.5985]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1691 0.0000 0.8344 1
Li Li1 2 0.0000 0.5000 0.5000 1
V V2 2 0.0000 0.5000 0.0000 1
Cr Cr3 4 0.1672 0.0000 0.3338 1
O O4 4 0.0052 0.0000 0.2390 1
O O5 4 0.1639 0.5000 0.0993 1
O O6 4 0.1719 0.5000 0.5691 1
] | 1.927 | 0.002 | 0.447 | 0.0042 |
MP | Sr14Al8Ge3 | data_[Sr84Al48Ge18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.0053]
_cell_length_b [12.0053]
_cell_length_c [40.1594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sr14Al8Ge3]
_chemical_formula_sum '[Sr84 Al48 Ge18]'
_cell_volume [5012.6454]
_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
[
Sr Sr0 18 0.0028 0.5083 0.3033 1
Sr Sr1 18 0.0086 0.6389 0.7854 1
Sr Sr2 18 0.0220 0.2917 0.7844 1
Sr Sr3 18 0.0936 0.2167 0.2899 1
Sr Sr4 6 0.0000 0.0000 0.0906 1
Sr Sr5 3 -0.0000 0.0000 0.5000 1
Sr Sr6 3 0.0000 0.0000 0.0000 1
Al Al7 18 0.0152 0.1368 0.1678 1
Al Al8 18 0.0558 0.1484 0.4154 1
Al Al9 6 0.0000 0.0000 0.2234 1
Al Al10 6 0.0000 0.0000 0.3596 1
Ge Ge11 18 0.0542 0.5204 0.6162 1
] | 0.056 | 0.0 | 0.0412 | 0.0 |
MP | Ba3InIr2O9 | data_[Ba6In2Ir4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9031]
_cell_length_b [5.9031]
_cell_length_c [14.7976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3InIr2O9]
_chemical_formula_sum '[Ba6 In2 Ir4 O18]'
_cell_volume [446.5594]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.0875 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
In In2 2 0.0000 0.0000 0.0000 1
Ir Ir3 4 0.3333 0.6667 0.6595 1
O O4 12 0.1713 0.3426 0.5840 1
O O5 6 0.0325 0.5162 0.7500 1
] | 0.016 | 0.0 | 0.0153 | 0.0 |
MP | CaPr2Mn3O9 | data_[Ca1Pr2Mn3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pr 1.1300 1.8500 1.0600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5174]
_cell_length_b [5.9610]
_cell_length_c [7.2964]
_cell_angle_alpha [89.1796]
_cell_angle_beta [89.4406]
_cell_angle_gamma [76.4074]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaPr2Mn3O9]
_chemical_formula_sum '[Ca1 Pr2 Mn3 O9]'
_cell_volume [233.2212]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.4888 0.5905 0.2710 1
Pr Pr1 1 0.4789 0.5911 0.7965 1
Pr Pr2 1 0.7682 0.0335 0.0210 1
Mn Mn3 1 0.0464 0.4736 0.0661 1
Mn Mn4 1 0.5292 0.0349 0.5297 1
Mn Mn5 1 0.9729 0.4011 0.5295 1
O O6 1 0.1606 0.7504 0.0216 1
O O7 1 0.3346 0.3595 0.5332 1
O O8 1 0.3856 0.3290 0.0570 1
O O9 1 0.5117 0.9848 0.7762 1
O O10 1 0.5228 0.9966 0.2832 1
O O11 1 0.6989 0.6860 0.5249 1
O O12 1 0.7216 0.6543 0.0361 1
O O13 1 0.8923 0.3184 0.7743 1
O O14 1 0.9195 0.3213 0.2778 1
] | 0.314 | 0.303 | 0.1495 | 0.2102 |
MP | K2SmPCO7 | data_[K4Sm2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8294]
_cell_length_b [7.2738]
_cell_length_c [10.0356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5509]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2SmPCO7]
_chemical_formula_sum '[K4 Sm2 P2 C2 O14]'
_cell_volume [425.1021]
_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 0.2456 0.5106 0.2165 1
Sm Sm1 2 0.2189 0.7500 0.6274 1
P P2 2 0.2908 0.2500 0.5718 1
C C3 2 0.2695 0.7500 0.9085 1
O O4 4 0.2215 0.0732 0.6464 1
O O5 2 0.0640 0.7500 0.8489 1
O O6 2 0.1692 0.2500 0.4287 1
O O7 2 0.3033 0.7500 0.0337 1
O O8 2 0.4426 0.7500 0.8264 1
O O9 2 0.4428 0.7500 0.4435 1
] | 4.494 | 0.037 | 0.6465 | 0.0429 |
MP | Ba3Ti4Sb4O21 | data_[Ba12Ti16Sb16O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.7491]
_cell_length_b [9.1097]
_cell_length_c [12.0545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3029]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3Ti4Sb4O21]
_chemical_formula_sum '[Ba12 Ti16 Sb16 O84]'
_cell_volume [1729.4329]
_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 0.2030 0.2032 0.7506 1
Ba Ba1 4 0.0000 0.4092 0.2500 1
Ti Ti2 8 0.0023 0.2495 0.9023 1
Ti Ti3 8 0.1245 0.1279 0.0993 1
Sb Sb4 8 0.1189 0.1189 0.4136 1
Sb Sb5 8 0.1670 0.4987 0.5002 1
O O6 8 0.0004 0.2029 0.4256 1
O O7 8 0.0840 0.3967 0.5983 1
O O8 8 0.0849 0.3982 0.8991 1
O O9 8 0.1002 0.0997 0.5778 1
O O10 8 0.1015 0.1009 0.9264 1
O O11 8 0.1091 0.1082 0.2499 1
O O12 8 0.1564 0.3272 0.1003 1
O O13 8 0.1588 0.3279 0.3942 1
O O14 8 0.2411 0.0728 0.0979 1
O O15 8 0.2433 0.0751 0.3941 1
O O16 4 0.0000 0.2168 0.7500 1
] | 2.401 | 0.029 | 0.4963 | 0.0354 |
MP | Cs3BP2 | data_[Cs12B4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9711]
_cell_length_b [9.8302]
_cell_length_c [9.9150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3BP2]
_chemical_formula_sum '[Cs12 B4 P8]'
_cell_volume [913.9441]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2047 0.0517 0.4787 1
Cs Cs1 4 0.0000 0.3422 0.7500 1
B B2 4 0.0000 0.2874 0.2500 1
P P3 8 0.1181 0.2846 0.1497 1
] | 1.696 | 0.0 | 0.4194 | 0.0 |
MP | Na3Mg3In(SO4)6 | data_[Na6Mg6In2S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7830]
_cell_length_b [8.9965]
_cell_length_c [15.2341]
_cell_angle_alpha [73.6476]
_cell_angle_beta [89.9857]
_cell_angle_gamma [60.8027]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3Mg3In(SO4)6]
_chemical_formula_sum '[Na6 Mg6 In2 S12 O48]'
_cell_volume [994.6941]
_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 1 0.2660 0.4951 0.7625 1
Na Na1 1 0.4876 0.0081 0.5079 1
Na Na2 1 0.5050 0.7135 0.3795 1
Na Na3 1 0.7690 0.4923 0.2386 1
Na Na4 1 0.9635 0.7195 0.5582 1
Na Na5 1 0.9995 0.9993 0.9992 1
Mg Mg6 1 0.0266 0.9543 0.6756 1
Mg Mg7 1 0.2799 0.4355 0.4258 1
Mg Mg8 1 0.4700 0.0606 0.8195 1
Mg Mg9 1 0.5284 0.9443 0.1744 1
Mg Mg10 1 0.7246 0.5418 0.5811 1
Mg Mg11 1 0.9675 0.0602 0.3246 1
In In12 1 0.2239 0.5517 0.0740 1
In In13 1 0.7765 0.4450 0.9245 1
S S14 1 0.1694 0.2571 0.6252 1
S S15 1 0.2302 0.2461 0.9754 1
S S16 1 0.2312 0.2383 0.2772 1
S S17 1 0.2699 0.7515 0.2286 1
S S18 1 0.2717 0.7518 0.5220 1
S S19 1 0.3246 0.7547 0.8722 1
S S20 1 0.6754 0.2465 0.1269 1
S S21 1 0.7256 0.2494 0.4756 1
S S22 1 0.7262 0.2461 0.7739 1
S S23 1 0.7690 0.7533 0.0230 1
S S24 1 0.7747 0.7533 0.7239 1
S S25 1 0.8305 0.7487 0.3736 1
O O26 1 0.0065 0.5865 0.3953 1
O O27 1 0.0596 0.2457 0.9696 1
O O28 1 0.0648 0.2359 0.2865 1
O O29 1 0.1328 0.9139 0.2457 1
O O30 1 0.1467 0.0998 0.6464 1
O O31 1 0.1570 0.9159 0.4434 1
O O32 1 0.1841 0.4048 0.1979 1
O O33 1 0.1923 0.4231 0.9831 1
O O34 1 0.1971 0.7619 0.6094 1
O O35 1 0.2020 0.7475 0.1393 1
O O36 1 0.2186 0.7637 0.7936 1
O O37 1 0.2303 0.7544 0.9548 1
O O38 1 0.2630 0.2610 0.5440 1
O O39 1 0.2732 0.2485 0.7052 1
O O40 1 0.2858 0.5921 0.5043 1
O O41 1 0.2983 0.2498 0.3626 1
O O42 1 0.3011 0.2352 0.8885 1
O O43 1 0.3166 0.5869 0.3062 1
O O44 1 0.3496 0.0949 0.0562 1
O O45 1 0.3529 0.9068 0.8518 1
O O46 1 0.3691 0.0746 0.2599 1
O O47 1 0.4369 0.7573 0.2186 1
O O48 1 0.4489 0.7360 0.5312 1
O O49 1 0.4946 0.5780 0.8955 1
O O50 1 0.5049 0.4223 0.1019 1
O O51 1 0.5535 0.2567 0.4667 1
O O52 1 0.5613 0.2418 0.7872 1
O O53 1 0.6369 0.9104 0.7440 1
O O54 1 0.6483 0.0931 0.1486 1
O O55 1 0.6496 0.9052 0.9428 1
O O56 1 0.6827 0.4139 0.7001 1
O O57 1 0.6981 0.7626 0.1106 1
O O58 1 0.6989 0.4151 0.4935 1
O O59 1 0.7081 0.7425 0.6368 1
O O60 1 0.7233 0.7549 0.2951 1
O O61 1 0.7347 0.7399 0.4560 1
O O62 1 0.7711 0.2442 0.0451 1
O O63 1 0.7794 0.2402 0.2052 1
O O64 1 0.7969 0.2468 0.3873 1
O O65 1 0.8019 0.2446 0.8637 1
O O66 1 0.8073 0.5765 0.0147 1
O O67 1 0.8312 0.5827 0.8015 1
O O68 1 0.8419 0.9125 0.3549 1
O O69 1 0.8484 0.0847 0.5526 1
O O70 1 0.8608 0.0851 0.7549 1
O O71 1 0.9383 0.7621 0.7085 1
O O72 1 0.9404 0.7524 0.0306 1
O O73 1 0.9943 0.4277 0.6032 1
] | 3.767 | 0.0 | 0.6031 | 0.0 |
MP | Hf3N2O3 | data_[Hf12N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9587]
_cell_length_b [10.6476]
_cell_length_c [10.7360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Hf3N2O3]
_chemical_formula_sum '[Hf12 N8 O12]'
_cell_volume [452.5308]
_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
[
Hf Hf0 4 0.0000 0.1349 0.9467 1
Hf Hf1 4 0.0000 0.1374 0.5602 1
Hf Hf2 4 0.0000 0.1859 0.2509 1
N N3 4 0.0000 0.0467 0.1151 1
N N4 4 0.0000 0.2954 0.4244 1
O O5 4 0.0000 0.0450 0.3830 1
O O6 4 0.0000 0.2449 0.7390 1
O O7 4 0.0000 0.3084 0.0808 1
] | 3.289 | 0.071 | 0.5702 | 0.0714 |
MP | SrCrP2O7 | data_[Sr4Cr4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.4947]
_cell_length_b [8.4384]
_cell_length_c [13.8539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrCrP2O7]
_chemical_formula_sum '[Sr4 Cr4 P8 O28]'
_cell_volume [591.5626]
_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 2 0.0089 0.0864 0.2236 1
Sr Sr1 2 0.9884 0.4101 0.7780 1
Cr Cr2 2 0.3182 0.3955 0.1092 1
Cr Cr3 2 0.6786 0.1037 0.8900 1
P P4 2 0.3276 0.0511 0.0159 1
P P5 2 0.4112 0.2121 0.6638 1
P P6 2 0.5917 0.2901 0.3366 1
P P7 2 0.6699 0.4484 0.9836 1
O O8 2 0.1254 0.0622 0.9038 1
O O9 2 0.1933 0.1899 0.7047 1
O O10 2 0.2531 0.1518 0.0938 1
O O11 2 0.3153 0.1325 0.5491 1
O O12 2 0.3353 0.3756 0.2648 1
O O13 2 0.3819 0.4153 0.9703 1
O O14 2 0.4751 0.3843 0.6493 1
O O15 2 0.5243 0.1175 0.3485 1
O O16 2 0.6162 0.0824 0.0292 1
O O17 2 0.6724 0.1303 0.7353 1
O O18 2 0.6816 0.3670 0.4518 1
O O19 2 0.7407 0.3489 0.9042 1
O O20 2 0.8165 0.3112 0.2992 1
O O21 2 0.8743 0.4366 0.0954 1
] | 3.132 | 0.0 | 0.5585 | 0.0 |
MP | Li6Fe3Co(PO4)6 | data_[Li6Fe3Co1P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5150]
_cell_length_b [8.5635]
_cell_length_c [8.5674]
_cell_angle_alpha [61.3540]
_cell_angle_beta [61.4537]
_cell_angle_gamma [61.4915]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Fe3Co(PO4)6]
_chemical_formula_sum '[Li6 Fe3 Co1 P6 O24]'
_cell_volume [455.9593]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0257 0.0051 0.9927 1
Li Li1 1 0.2262 0.8486 0.6556 1
Li Li2 1 0.4750 0.5039 0.4929 1
Li Li3 1 0.6591 0.2260 0.8477 1
Li Li4 1 0.7512 0.1550 0.3477 1
Li Li5 1 0.8460 0.6594 0.2256 1
Fe Fe6 1 0.1465 0.1441 0.1361 1
Fe Fe7 1 0.3525 0.3643 0.3545 1
Fe Fe8 1 0.6465 0.6463 0.6477 1
Co Co9 1 0.8571 0.8558 0.8559 1
P P10 1 0.0472 0.7493 0.4595 1
P P11 1 0.2448 0.5458 0.9562 1
P P12 1 0.4595 0.0474 0.7470 1
P P13 1 0.5480 0.9612 0.2456 1
P P14 1 0.7483 0.4617 0.0457 1
P P15 1 0.9542 0.2443 0.5415 1
O O16 1 0.0219 0.7993 0.6242 1
O O17 1 0.0401 0.9221 0.2767 1
O O18 1 0.0746 0.7369 0.9463 1
O O19 1 0.1255 0.2914 0.4976 1
O O20 1 0.1964 0.3813 0.9888 1
O O21 1 0.2409 0.5946 0.4315 1
O O22 1 0.2683 0.0635 0.9074 1
O O23 1 0.2996 0.5128 0.1173 1
O O24 1 0.3723 0.0032 0.2080 1
O O25 1 0.3986 0.5813 0.7588 1
O O26 1 0.4547 0.2330 0.5779 1
O O27 1 0.4938 0.8873 0.6871 1
O O28 1 0.5334 0.1188 0.2955 1
O O29 1 0.5809 0.7631 0.3986 1
O O30 1 0.5935 0.4337 0.2419 1
O O31 1 0.6237 0.0179 0.8019 1
O O32 1 0.6841 0.4961 0.8894 1
O O33 1 0.7352 0.9472 0.0717 1
O O34 1 0.7600 0.3995 0.5843 1
O O35 1 0.8017 0.6241 0.0187 1
O O36 1 0.8899 0.6812 0.4991 1
O O37 1 0.9070 0.2671 0.0642 1
O O38 1 0.9491 0.0733 0.7319 1
O O39 1 0.9672 0.2021 0.3804 1
] | 1.73 | 0.061 | 0.4236 | 0.0635 |
MP | Ca3Si2O7 | data_[Ca24Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [22.2322]
_cell_length_b [5.1391]
_cell_length_c [11.5546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ca3Si2O7]
_chemical_formula_sum '[Ca24 Si16 O56]'
_cell_volume [1320.1641]
_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 8 0.1044 0.5049 0.2174 1
Ca Ca1 8 0.1685 0.5049 0.5103 1
Ca Ca2 4 0.0000 0.0000 0.9897 1
Ca Ca3 4 0.2500 0.0013 0.2862 1
Si Si4 8 0.1007 0.0607 0.4085 1
Si Si5 4 0.0000 0.0000 0.2418 1
Si Si6 4 0.2500 0.5714 0.0971 1
O O7 8 0.0411 0.1885 0.3314 1
O O8 8 0.0415 0.6798 0.6605 1
O O9 8 0.0922 0.1957 0.5357 1
O O10 8 0.0967 0.7447 0.4042 1
O O11 8 0.1589 0.2005 0.3459 1
O O12 8 0.1913 0.7024 0.1637 1
O O13 4 0.2500 0.2484 0.5976 1
O O14 4 0.2500 0.7060 0.9656 1
] | 4.659 | 0.002 | 0.6555 | 0.0042 |
MP | Hg4As2I3 | data_[Hg32As16I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [13.3957]
_cell_length_b [13.3957]
_cell_length_c [13.3957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Hg4As2I3]
_chemical_formula_sum '[Hg32 As16 I24]'
_cell_volume [2403.7723]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 24 0.0126 0.2374 0.5393 1
Hg Hg1 8 0.2250 0.2250 0.2250 1
As As2 8 0.0531 0.5531 0.9469 1
As As3 8 0.1135 0.1135 0.1135 1
I I4 24 0.0583 0.7405 0.6864 1
] | 0.668 | 0.009 | 0.247 | 0.014 |
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