Material ID
string | Reduced Formula
string | CIF
string | SLME
string | norm_SLME
string |
|---|---|---|---|---|
mp-973217
|
SbSI
|
data_[Sb4S4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4285]
_cell_length_b [4.1055]
_cell_length_c [9.7027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SbSI]
_chemical_formula_sum '[Sb4 S4 I4]'
_cell_volume [415.4167]
_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 0.1355 0.7500 0.9239 1
S S1 4 0.0216 0.7500 0.1480 1
I I2 4 0.1745 0.7500 0.5512 1
]
|
16.188
|
0.4877
|
mp-7548
|
BaSe3
|
data_[Ba2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.3860]
_cell_length_b [7.3860]
_cell_length_c [4.2968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [BaSe3]
_chemical_formula_sum '[Ba2 Se6]'
_cell_volume [234.3992]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Se Se1 4 0.1903 0.6903 0.5156 1
Se Se2 2 0.0000 0.5000 0.8211 1
]
|
19.456
|
0.5862
|
mp-23553
|
GeBi2O5
|
data_[Ge4Bi8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0862]
_cell_length_b [3.9712]
_cell_length_c [11.1972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GeBi2O5]
_chemical_formula_sum '[Ge4 Bi8 O20]'
_cell_volume [492.9607]
_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
[
Ge Ge0 4 0.2022 0.2500 0.1357 1
Bi Bi1 4 0.0821 0.2500 0.7805 1
Bi Bi2 4 0.1409 0.2500 0.4511 1
O O3 4 0.0037 0.2500 0.6009 1
O O4 4 0.0499 0.2500 0.1785 1
O O5 4 0.1969 0.7500 0.7635 1
O O6 4 0.2409 0.7500 0.1278 1
O O7 4 0.2468 0.2500 0.9797 1
]
|
0.012
|
0.0004
|
mp-22855
|
HgCl2
|
data_[Hg4Cl8]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4788]
_cell_length_b [5.7373]
_cell_length_c [4.7446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HgCl2]
_chemical_formula_sum '[Hg4 Cl8]'
_cell_volume [339.6930]
_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
[
Hg Hg0 4 0.1264 0.7500 0.9630 1
Cl Cl1 4 0.0156 0.2500 0.7239 1
Cl Cl2 4 0.2308 0.2500 0.1524 1
]
|
0.0
|
0.0
|
mp-1194339
|
Li3SbS3
|
data_[Li12Sb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.9619]
_cell_length_b [6.7874]
_cell_length_c [10.1047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3SbS3]
_chemical_formula_sum '[Li12 Sb4 S12]'
_cell_volume [546.0609]
_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 0.0580 0.9581 0.7254 1
Li Li1 4 0.0890 0.6546 0.1822 1
Li Li2 4 0.2421 0.6260 0.8847 1
Sb Sb3 4 0.2348 0.6060 0.4999 1
S S4 4 0.0357 0.8636 0.9917 1
S S5 4 0.1620 0.3049 0.1838 1
S S6 4 0.1781 0.2974 0.8066 1
]
|
2.564
|
0.0772
|
mp-18005
|
NaYTiO4
|
data_[Na4Y4Ti4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [12.4713]
_cell_length_b [5.4398]
_cell_length_c [5.3036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [NaYTiO4]
_chemical_formula_sum '[Na4 Y4 Ti4 O16]'
_cell_volume [359.8079]
_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 0.4134 0.5017 0.2500 1
Y Y1 4 0.1061 0.5253 0.2500 1
Ti Ti2 4 0.2625 0.0086 0.2500 1
O O3 4 0.0640 0.5723 0.7500 1
O O4 4 0.2105 0.2500 0.0000 1
O O5 4 0.2435 0.7500 0.0000 1
O O6 4 0.4024 0.0490 0.2500 1
]
|
0.087
|
0.0026
|
mp-16848
|
Tl3PS4
|
data_[Tl12P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9215]
_cell_length_b [10.9217]
_cell_length_c [9.1127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl3PS4]
_chemical_formula_sum '[Tl12 P4 S16]'
_cell_volume [887.9236]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.0621 0.0509 0.3023 1
Tl Tl1 4 0.1078 0.7500 0.1101 1
P P2 4 0.2208 0.7500 0.5283 1
S S3 8 0.1641 0.0968 0.9670 1
S S4 4 0.0102 0.7500 0.4405 1
S S5 4 0.1979 0.7500 0.7540 1
]
|
3.678
|
0.1108
|
mp-23099
|
Cs2Pd(IBr2)2
|
data_[Cs4Pd2I4Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pd 2.2000 1.4000 0.8462
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5027]
_cell_length_b [8.4647]
_cell_length_c [8.9255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.9448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Pd(IBr2)2]
_chemical_formula_sum '[Cs4 Pd2 I4 Br8]'
_cell_volume [691.4580]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2458 0.0000 0.7241 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
I I2 4 0.1569 0.5000 0.6508 1
Br Br3 8 0.0157 0.2072 0.8185 1
]
|
27.583
|
0.831
|
mp-2789
|
NO2
|
data_[N12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.7083]
_cell_length_b [7.7083]
_cell_length_c [7.7083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [NO2]
_chemical_formula_sum '[N12 O24]'
_cell_volume [458.0064]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
N N0 12 0.0000 0.0000 0.3838 1
O O1 24 0.0000 0.1431 0.3238 1
]
|
0.0
|
0.0
|
mp-27485
|
Tc2O7
|
data_[Tc8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.5149]
_cell_length_b [13.7531]
_cell_length_c [7.2739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Tc2O7]
_chemical_formula_sum '[Tc8 O28]'
_cell_volume [551.7048]
_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
[
Tc Tc0 8 0.2009 0.6070 0.5168 1
O O1 8 0.0627 0.0867 0.3762 1
O O2 8 0.0630 0.7096 0.4527 1
O O3 8 0.1925 0.1190 0.7318 1
O O4 4 0.0000 0.0000 0.0000 1
]
|
0.018
|
0.0005
|
mp-22881
|
CdCl2
|
data_[Cd3Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8572]
_cell_length_b [3.8572]
_cell_length_c [18.3172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CdCl2]
_chemical_formula_sum '[Cd3 Cl6]'
_cell_volume [236.0134]
_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
[
Cd Cd0 3 0.0000 0.0000 0.0000 1
Cl Cl1 6 0.0000 0.0000 0.2546 1
]
|
0.0
|
0.0
|
mp-9075
|
CdCuF4
|
data_[Cd4Cu4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.3407]
_cell_length_b [5.3407]
_cell_length_c [10.2859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [CdCuF4]
_chemical_formula_sum '[Cd4 Cu4 F16]'
_cell_volume [293.3900]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.2500 1
Cu Cu1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1814 0.3186 0.1276 1
]
|
0.395
|
0.0119
|
mp-2293
|
MnSe
|
data_[Mn4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9211]
_cell_length_b [5.9211]
_cell_length_c [5.9211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MnSe]
_chemical_formula_sum '[Mn4 Se4]'
_cell_volume [207.5882]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.2500 0.2500 0.2500 1
]
|
17.024
|
0.5129
|
mp-1189339
|
Ba2InSbSe5
|
data_[Ba8In4Sb4Se20]
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
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3490]
_cell_length_b [19.3816]
_cell_length_c [13.3821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2InSbSe5]
_chemical_formula_sum '[Ba8 In4 Sb4 Se20]'
_cell_volume [1127.9930]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1140 0.1869 1
Ba Ba1 4 0.0000 0.1281 0.8082 1
In In2 4 0.0000 0.4384 0.9476 1
Sb Sb3 4 0.0000 0.2187 0.5225 1
Se Se4 4 0.0000 0.0457 0.5590 1
Se Se5 4 0.0000 0.2825 0.1633 1
Se Se6 4 0.0000 0.3100 0.8699 1
Se Se7 4 0.0000 0.3550 0.5003 1
Se Se8 4 0.0000 0.4980 0.2770 1
]
|
16.619
|
0.5007
|
mp-1101890
|
PRuSe
|
data_[P4Ru4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9671]
_cell_length_b [5.9808]
_cell_length_c [6.0562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PRuSe]
_chemical_formula_sum '[P4 Ru4 Se4]'
_cell_volume [200.2774]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1439 0.1287 0.8813 1
Ru Ru1 4 0.2640 0.0109 0.2903 1
Se Se2 4 0.3339 0.6246 0.1926 1
]
|
13.24
|
0.3989
|
mp-1201691
|
MnTe6O13
|
data_[Mn6Te36O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.2269]
_cell_length_b [10.2269]
_cell_length_c [19.3107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MnTe6O13]
_chemical_formula_sum '[Mn6 Te36 O78]'
_cell_volume [1749.1033]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 6 0.0000 0.0000 0.2439 1
Te Te1 18 0.0612 0.8287 0.9087 1
Te Te2 18 0.0825 0.8450 0.4037 1
O O3 18 0.0007 0.2525 0.4470 1
O O4 18 0.0497 0.8536 0.8138 1
O O5 18 0.0542 0.8719 0.0712 1
O O6 18 0.0874 0.2057 0.3080 1
O O7 6 0.0000 0.0000 0.4109 1
]
|
2.38
|
0.0717
|
mp-28288
|
BaGe2O5
|
data_[Ba8Ge16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.6168]
_cell_length_b [10.0184]
_cell_length_c [14.6123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [BaGe2O5]
_chemical_formula_sum '[Ba8 Ge16 O40]'
_cell_volume [822.2524]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.1621 0.5812 1
Ge Ge1 8 0.0000 0.0052 0.1415 1
Ge Ge2 8 0.0000 0.1728 0.3167 1
O O3 16 0.2439 0.0911 0.4062 1
O O4 8 0.0000 0.0061 0.2612 1
O O5 8 0.0000 0.1661 0.8987 1
O O6 8 0.2500 0.2483 0.2500 1
]
|
0.551
|
0.0166
|
mp-18973
|
CoSe2O5
|
data_[Co4Se8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.8545]
_cell_length_b [10.3269]
_cell_length_c [6.0325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CoSe2O5]
_chemical_formula_sum '[Co4 Se8 O20]'
_cell_volume [427.0175]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.0625 0.7500 1
Se Se1 8 0.1329 0.3460 0.9681 1
O O2 8 0.1572 0.0665 0.4491 1
O O3 8 0.1935 0.2092 0.8335 1
O O4 4 0.0000 0.4341 0.7500 1
]
|
0.431
|
0.013
|
mp-16764
|
RbYTe2
|
data_[Rb2Y2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.5154]
_cell_length_b [4.5154]
_cell_length_c [17.0313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [RbYTe2]
_chemical_formula_sum '[Rb2 Y2 Te4]'
_cell_volume [300.7280]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.2500 1
Y Y1 2 0.0000 0.0000 0.0000 1
Te Te2 4 0.3333 0.6667 0.6001 1
]
|
4.134
|
0.1245
|
mp-756984
|
LiFeSiO4
|
data_[Li2Fe2Si2O8]
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 [Pc]
_cell_length_a [5.0546]
_cell_length_b [5.6619]
_cell_length_c [7.8754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.2509]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li2 Fe2 Si2 O8]'
_cell_volume [174.5346]
_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 0.7605 0.1626 0.7498 1
Fe Fe1 2 0.0087 0.3393 0.4983 1
Si Si2 2 0.5076 0.3349 0.0014 1
O O3 2 0.1632 0.3638 0.9810 1
O O4 2 0.3947 0.2093 0.7743 1
O O5 2 0.6615 0.3989 0.5221 1
O O6 2 0.7959 0.1789 0.2237 1
]
|
0.0
|
0.0
|
mp-12433
|
NaSnN
|
data_[Na2Sn2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.3669]
_cell_length_b [3.3669]
_cell_length_c [11.0238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [NaSnN]
_chemical_formula_sum '[Na2 Sn2 N2]'
_cell_volume [108.2263]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.2445 1
Sn Sn1 2 0.0000 0.0000 0.0008 1
N N2 2 0.3333 0.6667 0.5994 1
]
|
17.847
|
0.5377
|
mp-7483
|
KHgF3
|
data_[K1Hg1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5299]
_cell_length_b [4.5299]
_cell_length_c [4.5299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KHgF3]
_chemical_formula_sum '[K1 Hg1 F3]'
_cell_volume [92.9513]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
F F2 3 0.0000 0.0000 0.5000 1
]
|
0.0
|
0.0
|
mp-28423
|
Ga2TeSe2
|
data_[Ga8Te4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [7.3410]
_cell_length_b [7.3410]
_cell_length_c [10.7987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [Ga2TeSe2]
_chemical_formula_sum '[Ga8 Te4 Se8]'
_cell_volume [581.9452]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.0000 0.2251 0.4261 1
Te Te1 4 0.0000 0.0000 0.0287 1
Se Se2 8 0.0000 0.2519 0.6500 1
]
|
12.55
|
0.3781
|
mp-567499
|
CsMn4Cl9
|
data_[Cs4Mn16Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.8775
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.7019]
_cell_length_b [11.7019]
_cell_length_c [10.3478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [CsMn4Cl9]
_chemical_formula_sum '[Cs4 Mn16 Cl36]'
_cell_volume [1416.9804]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
Mn Mn1 16 0.1045 0.2053 0.9949 1
Cl Cl2 16 0.0948 0.2101 0.2449 1
Cl Cl3 16 0.1062 0.1983 0.7579 1
Cl Cl4 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
0.0
|
mp-9664
|
K3BP2
|
data_[K12B4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [9.4006]
_cell_length_b [8.8732]
_cell_length_c [8.9518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9092]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3BP2]
_chemical_formula_sum '[K12 B4 P8]'
_cell_volume [697.5209]
_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 0.2027 0.0500 0.9818 1
K K1 4 0.0000 0.3495 0.2500 1
B B2 4 0.0000 0.2826 0.7500 1
P P3 8 0.1298 0.2779 0.6479 1
]
|
7.719
|
0.2326
|
mp-1193232
|
Rb2MoSe4
|
data_[Rb8Mo4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1411]
_cell_length_b [7.3038]
_cell_length_c [12.9130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2MoSe4]
_chemical_formula_sum '[Rb8 Mo4 Se16]'
_cell_volume [956.4477]
_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 0.0448 0.7500 0.6602 1
Rb Rb1 4 0.1583 0.2500 0.8886 1
Mo Mo2 4 0.2500 0.7500 0.0722 1
Se Se3 8 0.1506 0.0050 0.1432 1
Se Se4 4 0.0257 0.2500 0.6111 1
Se Se5 4 0.2157 0.7500 0.8950 1
]
|
27.68
|
0.8339
|
mp-7984
|
KOsF6
|
data_[K3Os3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Os 2.2000 1.3000 0.6730
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.4022]
_cell_length_b [7.4022]
_cell_length_c [7.3093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KOsF6]
_chemical_formula_sum '[K3 Os3 F18]'
_cell_volume [346.8436]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.5000 1
Os Os1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0595 0.8303 0.1554 1
]
|
0.0
|
0.0
|
mp-29419
|
Hf(Te2Cl3)2
|
data_[Hf1Te4Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9658]
_cell_length_b [7.0228]
_cell_length_c [7.8775]
_cell_angle_alpha [74.2184]
_cell_angle_beta [75.2797]
_cell_angle_gamma [83.0995]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hf(Te2Cl3)2]
_chemical_formula_sum '[Hf1 Te4 Cl6]'
_cell_volume [358.1197]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.0000 0.0000 0.0000 1
Te Te1 2 0.2837 0.6847 0.4527 1
Te Te2 2 0.4998 0.4087 0.2933 1
Cl Cl3 2 0.1185 0.6553 0.1172 1
Cl Cl4 2 0.2241 0.0100 0.7003 1
Cl Cl5 2 0.2560 0.1224 0.0938 1
]
|
25.456
|
0.7669
|
mp-561113
|
Ag2BiO3
|
data_[Ag8Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.1236]
_cell_length_b [6.3594]
_cell_length_c [11.3846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ag2BiO3]
_chemical_formula_sum '[Ag8 Bi4 O12]'
_cell_volume [380.9819]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.2296 0.2385 0.4862 1
Ag Ag1 2 0.2327 0.4976 0.7534 1
Ag Ag2 2 0.2819 0.0044 0.2449 1
Ag Ag3 2 0.7501 0.2402 0.5034 1
Bi Bi4 2 0.6018 0.2633 0.1057 1
Bi Bi5 2 0.8983 0.2505 0.8972 1
O O6 2 0.2215 0.4496 0.0482 1
O O7 2 0.2454 0.0795 0.9346 1
O O8 2 0.6266 0.4366 0.9316 1
O O9 2 0.6623 0.0011 0.7646 1
O O10 2 0.8462 0.4468 0.7297 1
O O11 2 0.8880 0.0813 0.0677 1
]
|
31.912
|
0.9614
|
mp-31360
|
K2Ta3Cl9
|
data_[K8Ta12Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0756]
_cell_length_b [16.7038]
_cell_length_c [9.5831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ta3Cl9]
_chemical_formula_sum '[K8 Ta12 Cl36]'
_cell_volume [1459.1760]
_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 0.1093 0.3394 0.8254 1
Ta Ta1 8 0.1333 0.0862 0.6402 1
Ta Ta2 4 0.1199 0.0000 0.3732 1
Cl Cl3 8 0.0170 0.1033 0.8179 1
Cl Cl4 8 0.1947 0.3034 0.1764 1
Cl Cl5 8 0.1975 0.3957 0.4837 1
Cl Cl6 4 0.0000 0.2070 0.5000 1
Cl Cl7 4 0.1783 0.5000 0.1657 1
Cl Cl8 4 0.2278 0.5000 0.7851 1
]
|
23.271
|
0.7011
|
mp-21137
|
Ca2PbO4
|
data_[Ca4Pb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.8513]
_cell_length_b [9.7705]
_cell_length_c [3.3982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ca2PbO4]
_chemical_formula_sum '[Ca4 Pb2 O8]'
_cell_volume [194.2756]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0726 0.3182 0.5000 1
Pb Pb1 2 0.0000 0.0000 0.0000 1
O O2 4 0.1403 0.7992 0.0000 1
O O3 4 0.2393 0.0482 0.5000 1
]
|
6.6
|
0.1988
|
mp-555853
|
In6S7
|
data_[In12S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.1607]
_cell_length_b [3.9071]
_cell_length_c [17.4010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [In6S7]
_chemical_formula_sum '[In12 S14]'
_cell_volume [609.3390]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0240 0.7500 0.6034 1
In In1 2 0.0682 0.7500 0.1225 1
In In2 2 0.1838 0.2500 0.8117 1
In In3 2 0.3273 0.7500 0.4685 1
In In4 2 0.3549 0.2500 0.0464 1
In In5 2 0.4681 0.7500 0.2760 1
S S6 2 0.1162 0.7500 0.3484 1
S S7 2 0.1659 0.7500 0.9961 1
S S8 2 0.1686 0.2500 0.5322 1
S S9 2 0.2395 0.7500 0.7280 1
S S10 2 0.2464 0.2500 0.1747 1
S S11 2 0.4426 0.2500 0.9102 1
S S12 2 0.4638 0.2500 0.4106 1
]
|
24.374
|
0.7343
|
mp-971787
|
VBr2
|
data_[V1Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8236]
_cell_length_b [3.8236]
_cell_length_c [6.4128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [VBr2]
_chemical_formula_sum '[V1 Br2]'
_cell_volume [81.1926]
_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
[
V V0 1 0.0000 0.0000 0.0000 1
Br Br1 2 0.3333 0.6667 0.2286 1
]
|
21.129
|
0.6366
|
mp-977414
|
ZnCu2SiS4
|
data_[Zn2Cu4Si2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.2850]
_cell_length_b [6.3964]
_cell_length_c [6.1002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [ZnCu2SiS4]
_chemical_formula_sum '[Zn2 Cu4 Si2 S8]'
_cell_volume [284.2569]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.3497 0.8437 1
Cu Cu1 4 0.2472 0.1720 0.3337 1
Si Si2 2 0.0000 0.6705 0.3451 1
S S3 4 0.2376 0.8341 0.4631 1
S S4 2 0.0000 0.3558 0.4613 1
S S5 2 0.0000 0.6809 0.9942 1
]
|
14.044
|
0.4231
|
mp-7373
|
CdAs
|
data_[Cd8As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.0338]
_cell_length_b [7.8732]
_cell_length_c [8.0928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CdAs]
_chemical_formula_sum '[Cd8 As8]'
_cell_volume [384.4534]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 8 0.0466 0.6300 0.8620 1
As As1 8 0.1325 0.0652 0.0954 1
]
|
21.397
|
0.6446
|
mp-23092
|
Ba2TaBiO6
|
data_[Ba6Ta3Bi3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.1513]
_cell_length_b [6.1513]
_cell_length_c [14.8687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba2TaBiO6]
_chemical_formula_sum '[Ba6 Ta3 Bi3 O18]'
_cell_volume [487.2255]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2512 1
Ta Ta1 3 -0.0000 0.0000 0.5000 1
Bi Bi2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0300 0.5666 0.2445 1
]
|
0.576
|
0.0174
|
mp-29537
|
Cl2O
|
data_[Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.6413]
_cell_length_b [7.6413]
_cell_length_c [9.1325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Cl2O]
_chemical_formula_sum '[Cl16 O8]'
_cell_volume [533.2360]
_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
[
Cl Cl0 16 0.0000 0.1869 0.8198 1
O O1 8 0.0000 0.0000 0.2837 1
]
|
3.954
|
0.1191
|
mp-3138
|
Na8SnSb4
|
data_[Na64Sn8Sb32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [14.7801]
_cell_length_b [14.7801]
_cell_length_c [14.7801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Na8SnSb4]
_chemical_formula_sum '[Na64 Sn8 Sb32]'
_cell_volume [3228.7178]
_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 48 0.0000 0.0000 0.2297 1
Na Na1 16 0.1250 0.1250 0.6250 1
Sn Sn2 8 0.0000 0.0000 0.5000 1
Sb Sb3 32 0.1115 0.1115 0.3885 1
]
|
23.635
|
0.7121
|
mp-28002
|
Rb3Mn2Br7
|
data_[Rb6Mn4Br14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.8775
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.4084]
_cell_length_b [5.4084]
_cell_length_c [27.8118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb3Mn2Br7]
_chemical_formula_sum '[Rb6 Mn4 Br14]'
_cell_volume [813.5126]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.1808 1
Rb Rb1 2 0.0000 0.0000 0.0000 1
Mn Mn2 4 0.0000 0.0000 0.4001 1
Br Br3 8 0.0000 0.5000 0.0959 1
Br Br4 4 0.0000 0.0000 0.3056 1
Br Br5 2 0.0000 0.0000 0.5000 1
]
|
0.261
|
0.0079
|
mp-18498
|
Sr3YRhO6
|
data_[Sr18Y6Rh6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.8796]
_cell_length_b [9.8796]
_cell_length_c [11.4538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3YRhO6]
_chemical_formula_sum '[Sr18 Y6 Rh6 O36]'
_cell_volume [968.1796]
_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 0.0000 0.3687 0.7500 1
Y Y1 6 0.0000 0.0000 0.2500 1
Rh Rh2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0224 0.1792 0.8873 1
]
|
0.036
|
0.0011
|
mp-1192129
|
Tl3V5O14
|
data_[Tl3V5O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [8.7087]
_cell_length_b [8.7087]
_cell_length_c [5.1302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Tl3V5O14]
_chemical_formula_sum '[Tl3 V5 O14]'
_cell_volume [336.9565]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 3 0.0000 0.6108 0.7709 1
V V1 3 0.0000 0.2283 0.2886 1
V V2 2 0.3333 0.6667 0.2960 1
O O3 6 0.1685 0.4613 0.4127 1
O O4 3 0.0000 0.2465 0.9750 1
O O5 3 0.0000 0.8323 0.3592 1
O O6 2 0.3333 0.6667 0.9754 1
]
|
6.306
|
0.19
|
mp-1071956
|
TiNF
|
data_[Ti2N2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.0620]
_cell_length_b [3.9644]
_cell_length_c [7.8708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TiNF]
_chemical_formula_sum '[Ti2 N2 F2]'
_cell_volume [95.5437]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.5000 0.1041 1
N N1 2 0.0000 0.0000 0.0607 1
F F2 2 0.0000 0.0000 0.7246 1
]
|
27.889
|
0.8402
|
mp-9745
|
Ba3NaRuO6
|
data_[Ba18Na6Ru6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.2564]
_cell_length_b [10.2564]
_cell_length_c [12.0675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba3NaRuO6]
_chemical_formula_sum '[Ba18 Na6 Ru6 O36]'
_cell_volume [1099.3416]
_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
[
Ba Ba0 18 0.0000 0.3569 0.2500 1
Na Na1 6 0.0000 0.0000 0.2500 1
Ru Ru2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0176 0.8503 0.9018 1
]
|
1.261
|
0.038
|
mp-6252
|
Sr2CuTeO6
|
data_[Sr4Cu2Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.4671]
_cell_length_b [5.4671]
_cell_length_c [8.7430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sr2CuTeO6]
_chemical_formula_sum '[Sr4 Cu2 Te2 O12]'
_cell_volume [261.3236]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.2500 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Te Te2 2 0.0000 0.0000 0.5000 1
O O3 8 0.1908 0.6943 0.5000 1
O O4 4 0.0000 0.0000 0.2772 1
]
|
10.625
|
0.3201
|
mp-1201675
|
Sr2Mn2SeO4
|
data_[Sr8Mn8Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.8775
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6654]
_cell_length_b [10.4486]
_cell_length_c [6.3544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2Mn2SeO4]
_chemical_formula_sum '[Sr8 Mn8 Se4 O16]'
_cell_volume [641.7340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1285 0.5484 0.7652 1
Mn Mn1 4 0.1201 0.7500 0.2750 1
Mn Mn2 4 0.1206 0.2500 0.9680 1
Se Se3 4 0.1148 0.2500 0.4093 1
O O4 8 0.0244 0.6269 0.1020 1
O O5 8 0.2312 0.6247 0.4254 1
]
|
9.392
|
0.283
|
mp-9273
|
K3Sb2Au3
|
data_[K9Sb6Au9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2624]
_cell_length_b [6.2624]
_cell_length_c [21.6091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K3Sb2Au3]
_chemical_formula_sum '[K9 Sb6 Au9]'
_cell_volume [733.9165]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.0799 1
K K1 3 -0.0000 -0.0000 0.5000 1
Sb Sb2 6 0.0000 0.0000 0.2419 1
Au Au3 9 0.0000 0.5000 0.0000 1
]
|
29.006
|
0.8739
|
mp-567998
|
ICl
|
data_[I8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5655]
_cell_length_b [4.4182]
_cell_length_c [11.8624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5001]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ICl]
_chemical_formula_sum '[I8 Cl8]'
_cell_volume [599.2622]
_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
[
I I0 4 0.1814 0.6416 0.6069 1
I I1 4 0.2855 0.0706 0.3616 1
Cl Cl2 4 0.0919 0.6681 0.8818 1
Cl Cl3 4 0.4553 0.2277 0.8455 1
]
|
4.877
|
0.1469
|
mp-555818
|
Cu2SiPbS4
|
data_[Cu6Si3Pb3S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [6.0801]
_cell_length_b [6.0801]
_cell_length_c [15.2011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [Cu2SiPbS4]
_chemical_formula_sum '[Cu6 Si3 Pb3 S12]'
_cell_volume [486.6690]
_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
[
Cu Cu0 6 0.0911 0.6637 0.0904 1
Si Si1 3 0.0000 0.7221 0.8333 1
Pb Pb2 3 0.0000 0.5293 0.3333 1
S S3 6 0.0265 0.5215 0.7217 1
S S4 6 0.0967 0.3271 0.1645 1
]
|
15.582
|
0.4695
|
mp-8623
|
K2Te2Pt
|
data_[K4Te4Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.9883]
_cell_length_b [7.9309]
_cell_length_c [10.3257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [K2Te2Pt]
_chemical_formula_sum '[K4 Te4 Pt2]'
_cell_volume [326.6062]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2065 1
Te Te1 4 0.0000 0.2784 0.5000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
]
|
13.71
|
0.4131
|
mp-2472
|
SrO
|
data_[Sr4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.1676]
_cell_length_b [5.1676]
_cell_length_c [5.1676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrO]
_chemical_formula_sum '[Sr4 O4]'
_cell_volume [137.9936]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.5000 1
O O1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
0.0
|
mp-29626
|
Na4Sn3S8
|
data_[Na16Sn12S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3216]
_cell_length_b [7.3322]
_cell_length_c [17.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8268]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na4Sn3S8]
_chemical_formula_sum '[Na16 Sn12 S32]'
_cell_volume [1462.8648]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1400 0.3743 0.6637 1
Na Na1 8 0.2352 0.3347 0.8746 1
Sn Sn2 8 0.1012 0.1679 0.4678 1
Sn Sn3 4 0.0000 0.0841 0.2500 1
S S4 8 0.0189 0.3196 0.3505 1
S S5 8 0.0199 0.1513 0.9265 1
S S6 8 0.1833 0.0697 0.7523 1
S S7 8 0.2029 0.4700 0.5157 1
]
|
7.763
|
0.2339
|
mp-570850
|
LiCa2InGe2
|
data_[Li4Ca8In4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2783]
_cell_length_b [4.4584]
_cell_length_c [16.9605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCa2InGe2]
_chemical_formula_sum '[Li4 Ca8 In4 Ge8]'
_cell_volume [550.3642]
_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 0.0131 0.7500 0.0676 1
Ca Ca1 4 0.0090 0.7500 0.7792 1
Ca Ca2 4 0.1574 0.7500 0.5623 1
In In3 4 0.1594 0.7500 0.3469 1
Ge Ge4 4 0.2246 0.2500 0.6854 1
Ge Ge5 4 0.2264 0.7500 0.9372 1
]
|
10.726
|
0.3232
|
mp-5388
|
Zn(SbO2)2
|
data_[Zn4Sb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [8.5336]
_cell_length_b [8.5336]
_cell_length_c [5.9523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Zn(SbO2)2]
_chemical_formula_sum '[Zn4 Sb8 O16]'
_cell_volume [433.4573]
_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 0.0000 0.5000 0.2500 1
Sb Sb1 8 0.1633 0.1772 0.0000 1
O O2 8 0.0953 0.3599 0.5000 1
O O3 8 0.1801 0.6801 0.2500 1
]
|
0.511
|
0.0154
|
mp-9252
|
HgS
|
data_[Hg3S3]
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
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [4.4307]
_cell_length_b [4.4307]
_cell_length_c [9.7456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [HgS]
_chemical_formula_sum '[Hg3 S3]'
_cell_volume [165.6857]
_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
[
Hg Hg0 3 0.0000 0.2415 0.3333 1
S S1 3 0.0000 0.5435 0.8333 1
]
|
7.988
|
0.2407
|
mp-20337
|
ZrPbO3
|
data_[Zr2Pb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.1764]
_cell_length_b [5.9614]
_cell_length_c [6.1340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ZrPbO3]
_chemical_formula_sum '[Zr2 Pb2 O6]'
_cell_volume [152.7168]
_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
[
Zr Zr0 2 0.5000 0.0000 0.5069 1
Pb Pb1 2 0.0000 0.0000 0.9450 1
O O2 4 0.5000 0.2344 0.7976 1
O O3 2 0.0000 0.0000 0.5599 1
]
|
0.04
|
0.0012
|
mp-567515
|
Rb2Hg2PdBr8
|
data_[Rb4Hg4Pd2Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2553]
_cell_length_b [7.4581]
_cell_length_c [10.7897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2Hg2PdBr8]
_chemical_formula_sum '[Rb4 Hg4 Pd2 Br16]'
_cell_volume [928.4933]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1030 0.5000 0.8334 1
Hg Hg1 4 0.1324 0.0000 0.3918 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
Br Br3 8 0.1322 0.2341 0.1324 1
Br Br4 4 0.0835 0.0000 0.6931 1
Br Br5 4 0.1528 0.5000 0.5006 1
]
|
3.887
|
0.1171
|
mp-8285
|
ZnGeO3
|
data_[Zn6Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0454]
_cell_length_b [5.0454]
_cell_length_c [14.0826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnGeO3]
_chemical_formula_sum '[Zn6 Ge6 O18]'
_cell_volume [310.4564]
_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
[
Zn Zn0 6 0.0000 0.0000 0.3684 1
Ge Ge1 6 0.0000 0.0000 0.1563 1
O O2 18 0.0153 0.6379 0.4238 1
]
|
0.252
|
0.0076
|
mp-17916
|
Y3CuGeSe7
|
data_[Y6Cu2Ge2Se14]
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
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3417]
_cell_length_b [10.3417]
_cell_length_c [6.1521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Y3CuGeSe7]
_chemical_formula_sum '[Y6 Cu2 Ge2 Se14]'
_cell_volume [569.8247]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.1367 0.3562 0.7513 1
Cu Cu1 2 0.0000 0.0000 0.1923 1
Ge Ge2 2 0.3333 0.6667 0.3342 1
Se Se3 6 0.0929 0.5746 0.5006 1
Se Se4 6 0.1037 0.2625 0.2100 1
Se Se5 2 0.3333 0.6667 0.9490 1
]
|
18.025
|
0.5431
|
mp-31014
|
ZrP2S7
|
data_[Zr16P32S112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.9601]
_cell_length_b [15.0121]
_cell_length_c [29.9649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [ZrP2S7]
_chemical_formula_sum '[Zr16 P32 S112]'
_cell_volume [4030.5991]
_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
[
Zr Zr0 16 0.0000 0.0000 0.1110 1
P P1 32 0.0011 0.1917 0.0573 1
S S2 32 0.0245 0.2174 0.6058 1
S S3 32 0.0537 0.1217 0.1777 1
S S4 32 0.1011 0.1565 0.3014 1
S S5 16 0.0000 0.2267 0.5000 1
]
|
8.128
|
0.2449
|
mp-558460
|
NaAg(NO2)2
|
data_[Na8Ag8N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [7.4706]
_cell_length_b [10.9783]
_cell_length_c [10.5871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [NaAg(NO2)2]
_chemical_formula_sum '[Na8 Ag8 N16 O32]'
_cell_volume [868.2931]
_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 0.0000 0.0000 0.9858 1
Ag Ag1 8 0.0000 0.0000 0.5001 1
N N2 8 0.0000 0.0000 0.2296 1
N N3 8 0.0000 0.0000 0.7076 1
O O4 16 0.0291 0.4048 0.2709 1
O O5 16 0.0405 0.0922 0.2951 1
]
|
0.003
|
0.0001
|
mp-1201610
|
Y2VO5
|
data_[Y16V8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.3892]
_cell_length_b [6.8894]
_cell_length_c [10.5707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4932]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Y2VO5]
_chemical_formula_sum '[Y16 V8 O40]'
_cell_volume [945.2849]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.0325 0.2565 0.9626 1
Y Y1 8 0.1345 0.3731 0.3371 1
V V2 8 0.1897 0.0957 0.8156 1
O O3 8 0.0163 0.4004 0.3973 1
O O4 8 0.0866 0.9913 0.1319 1
O O5 8 0.1141 0.2966 0.8271 1
O O6 8 0.1930 0.6465 0.6779 1
O O7 8 0.2019 0.0764 0.4522 1
]
|
4.966
|
0.1496
|
mp-551407
|
CoSeO4
|
data_[Co4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.4521]
_cell_length_b [8.1288]
_cell_length_c [6.5248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CoSeO4]
_chemical_formula_sum '[Co4 Se4 O16]'
_cell_volume [289.1704]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.0000 0.3501 0.2500 1
O O2 8 0.0000 0.2419 0.0368 1
O O3 8 0.2493 0.4718 0.2500 1
]
|
0.083
|
0.0025
|
mp-556328
|
AsS
|
data_[As16S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1931]
_cell_length_b [9.8276]
_cell_length_c [8.6963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsS]
_chemical_formula_sum '[As16 S16]'
_cell_volume [863.3143]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.0853 0.0444 0.8225 1
As As1 4 0.1492 0.6546 0.1661 1
As As2 4 0.3165 0.1335 0.5442 1
As As3 4 0.3684 0.6380 0.3402 1
S S4 4 0.1670 0.2160 0.6918 1
S S5 4 0.1974 0.5533 0.9554 1
S S6 4 0.2544 0.5221 0.5058 1
S S7 4 0.4670 0.0247 0.7153 1
]
|
5.543
|
0.167
|
mp-30547
|
RbCr3O8
|
data_[Rb2Cr6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [8.5997]
_cell_length_b [5.4464]
_cell_length_c [7.9862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbCr3O8]
_chemical_formula_sum '[Rb2 Cr6 O16]'
_cell_volume [372.2029]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.5000 1
Cr Cr1 4 0.1251 0.5000 0.8041 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0173 0.2484 0.8273 1
O O4 4 0.1776 0.5000 0.6163 1
O O5 4 0.2235 0.0000 0.0529 1
]
|
3.674
|
0.1107
|
mp-555759
|
Re2(HgO2)5
|
data_[Re4Hg10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5253]
_cell_length_b [11.6882]
_cell_length_c [8.0718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0224]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Re2(HgO2)5]
_chemical_formula_sum '[Re4 Hg10 O20]'
_cell_volume [608.0113]
_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
[
Re Re0 4 0.3884 0.6552 0.4774 1
Hg Hg1 4 0.0039 0.5885 0.8081 1
Hg Hg2 4 0.1222 0.2183 0.3286 1
Hg Hg3 2 0.5000 0.0000 0.5000 1
O O4 4 0.1832 0.5904 0.3450 1
O O5 4 0.1946 0.0507 0.4398 1
O O6 4 0.3050 0.7102 0.0331 1
O O7 4 0.3957 0.1756 0.1213 1
O O8 4 0.4565 0.5746 0.6590 1
]
|
10.799
|
0.3253
|
mp-1018630
|
Ca(BeAs)2
|
data_[Ca1Be2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8823]
_cell_length_b [3.8823]
_cell_length_c [6.7840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca(BeAs)2]
_chemical_formula_sum '[Ca1 Be2 As2]'
_cell_volume [88.5514]
_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 0.0000 0.0000 0.0000 1
Be Be1 2 0.3333 0.6667 0.6239 1
As As2 2 0.3333 0.6667 0.2806 1
]
|
11.014
|
0.3318
|
mp-504598
|
Rb2PbO2
|
data_[Rb8Pb4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5729]
_cell_length_b [7.8045]
_cell_length_c [10.4155]
_cell_angle_alpha [84.8883]
_cell_angle_beta [70.3778]
_cell_angle_gamma [61.0769]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2PbO2]
_chemical_formula_sum '[Rb8 Pb4 O8]'
_cell_volume [505.5012]
_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 2 0.0648 0.4510 0.1728 1
Rb Rb1 2 0.0720 0.9357 0.1798 1
Rb Rb2 2 0.2405 0.2635 0.4939 1
Rb Rb3 2 0.3936 0.5699 0.8623 1
Pb Pb4 2 0.3040 0.7080 0.4725 1
Pb Pb5 2 0.4024 0.0588 0.8718 1
O O6 2 0.0692 0.2131 0.9801 1
O O7 2 0.1970 0.5956 0.3533 1
O O8 2 0.3417 0.4850 0.6255 1
O O9 2 0.4964 0.8073 0.0065 1
]
|
6.37
|
0.1919
|
mp-505173
|
NaZrCuTe3
|
data_[Na4Zr4Cu4Te12]
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
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.6607]
_cell_length_b [4.0966]
_cell_length_c [11.0689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaZrCuTe3]
_chemical_formula_sum '[Na4 Zr4 Cu4 Te12]'
_cell_volume [664.7936]
_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 0.2266 0.2500 0.0505 1
Zr Zr1 4 0.0089 0.2500 0.3175 1
Cu Cu2 4 0.0062 0.7500 0.0912 1
Te Te3 4 0.1035 0.2500 0.5621 1
Te Te4 4 0.1060 0.7500 0.8864 1
Te Te5 4 0.1387 0.7500 0.2499 1
]
|
12.305
|
0.3707
|
mp-16780
|
KBaNbS4
|
data_[K4Ba4Nb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3342]
_cell_length_b [7.0745]
_cell_length_c [12.7692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KBaNbS4]
_chemical_formula_sum '[K4 Ba4 Nb4 S16]'
_cell_volume [843.2191]
_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 0.1356 0.2500 0.0747 1
Ba Ba1 4 0.0205 0.7500 0.3240 1
Nb Nb2 4 0.2293 0.2500 0.4235 1
S S3 8 0.1810 0.0098 0.8414 1
S S4 4 0.0158 0.7500 0.5827 1
S S5 4 0.1942 0.7500 0.0942 1
]
|
5.105
|
0.1538
|
mp-560802
|
Te7(OF5)6
|
data_[Te21O18F90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.1243]
_cell_length_b [9.1243]
_cell_length_c [28.1833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Te7(OF5)6]
_chemical_formula_sum '[Te21 O18 F90]'
_cell_volume [2031.9940]
_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
[
Te Te0 18 0.0008 0.3123 0.0802 1
Te Te1 3 0.0000 0.0000 0.0000 1
O O2 18 0.0890 0.8846 0.9610 1
F F3 18 0.0739 0.8340 0.2928 1
F F4 18 0.0739 0.5362 0.4470 1
F F5 18 0.0780 0.4992 0.1202 1
F F6 18 0.0920 0.5531 0.2863 1
F F7 18 0.0931 0.2209 0.1219 1
]
|
0.009
|
0.0003
|
mp-22936
|
Ca2NCl
|
data_[Ca6N3Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6578]
_cell_length_b [3.6578]
_cell_length_c [19.7263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2NCl]
_chemical_formula_sum '[Ca6 N3 Cl3]'
_cell_volume [228.5728]
_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
[
Ca Ca0 6 0.0000 0.0000 0.2289 1
N N1 3 -0.0000 -0.0000 0.5000 1
Cl Cl2 3 0.0000 0.0000 0.0000 1
]
|
1.024
|
0.0309
|
mp-1190528
|
Ba2ZnSe3
|
data_[Ba8Zn4Se12]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2261]
_cell_length_b [4.4440]
_cell_length_c [17.8117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2ZnSe3]
_chemical_formula_sum '[Ba8 Zn4 Se12]'
_cell_volume [730.2949]
_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 0.0826 0.7500 0.2127 1
Ba Ba1 4 0.2487 0.2500 0.4563 1
Zn Zn2 4 0.1367 0.7500 0.6360 1
Se Se3 4 0.0074 0.2500 0.6021 1
Se Se4 4 0.1281 0.2500 0.0711 1
Se Se5 4 0.1805 0.7500 0.7728 1
]
|
11.805
|
0.3557
|
mp-559957
|
SrTiGeO5
|
data_[Sr4Ti4Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8962]
_cell_length_b [9.1669]
_cell_length_c [7.3488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrTiGeO5]
_chemical_formula_sum '[Sr4 Ti4 Ge4 O20]'
_cell_volume [424.5198]
_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 0.2500 0.5784 0.2425 1
Ti Ti1 4 0.2533 0.2459 0.9857 1
Ge Ge2 4 0.2475 0.5636 0.7464 1
O O3 4 0.0500 0.6839 0.5843 1
O O4 4 0.1536 0.0460 0.3941 1
O O5 4 0.2551 0.1917 0.7520 1
O O6 4 0.3475 0.0422 0.1008 1
O O7 4 0.4406 0.6853 0.9117 1
]
|
0.0
|
0.0
|
mp-567505
|
SiC
|
data_[Si8C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.0772]
_cell_length_b [3.0772]
_cell_length_c [20.1256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [SiC]
_chemical_formula_sum '[Si8 C8]'
_cell_volume [165.0392]
_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
[
Si Si0 2 0.0000 0.0000 0.0001 1
Si Si1 2 0.3333 0.6667 0.2501 1
Si Si2 2 0.3333 0.6667 0.6250 1
Si Si3 2 0.3333 0.6667 0.8752 1
C C4 2 0.0000 0.0000 0.0938 1
C C5 2 0.3333 0.6667 0.3441 1
C C6 2 0.3333 0.6667 0.7187 1
C C7 2 0.3333 0.6667 0.9689 1
]
|
0.09
|
0.0027
|
mp-1186
|
ZrS2
|
data_[Zr1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6914]
_cell_length_b [3.6914]
_cell_length_c [6.0411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ZrS2]
_chemical_formula_sum '[Zr1 S2]'
_cell_volume [71.2891]
_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
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.2379 1
]
|
9.797
|
0.2952
|
mp-1200258
|
HgS2O7
|
data_[Hg4S8O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2101]
_cell_length_b [12.9896]
_cell_length_c [9.5796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgS2O7]
_chemical_formula_sum '[Hg4 S8 O28]'
_cell_volume [558.4760]
_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
[
Hg Hg0 4 0.1462 0.1571 0.3286 1
S S1 4 0.2581 0.6767 0.5910 1
S S2 4 0.3597 0.0210 0.6922 1
O O3 4 0.0247 0.1662 0.0571 1
O O4 4 0.1970 0.5135 0.2685 1
O O5 4 0.2271 0.1097 0.5883 1
O O6 4 0.2395 0.7364 0.7138 1
O O7 4 0.3176 0.5587 0.6590 1
O O8 4 0.4420 0.5602 0.1192 1
O O9 4 0.4922 0.2031 0.9279 1
]
|
0.0
|
0.0
|
mp-10289
|
Ca(BC)2
|
data_[Ca4B8C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.3482]
_cell_length_b [5.3482]
_cell_length_c [7.4079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ca(BC)2]
_chemical_formula_sum '[Ca4 B8 C8]'
_cell_volume [211.8892]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.2500 1
B B1 8 0.1385 0.3615 0.5000 1
C C2 8 0.1596 0.3404 0.0000 1
]
|
15.274
|
0.4602
|
mp-1190399
|
Na2Zn(GeS3)2
|
data_[Na8Zn4Ge8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.4102]
_cell_length_b [12.5514]
_cell_length_c [11.6534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na2Zn(GeS3)2]
_chemical_formula_sum '[Na8 Zn4 Ge8 S24]'
_cell_volume [1064.7718]
_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 0.3420 0.0100 0.3871 1
Na Na1 4 0.4481 0.3001 0.0195 1
Zn Zn2 4 0.0076 0.2560 0.1834 1
Ge Ge3 4 0.2125 0.4766 0.6565 1
Ge Ge4 4 0.3842 0.3583 0.4067 1
S S5 4 0.1363 0.1681 0.0364 1
S S6 4 0.2007 0.2193 0.3650 1
S S7 4 0.2139 0.3083 0.7055 1
S S8 4 0.2337 0.4977 0.9653 1
S S9 4 0.4508 0.0587 0.6644 1
S S10 4 0.4692 0.4307 0.2454 1
]
|
1.92
|
0.0578
|
mp-8014
|
RbRuF6
|
data_[Rb3Ru3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ru 2.2000 1.3000 0.6610
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.6842]
_cell_length_b [7.6842]
_cell_length_c [7.5512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbRuF6]
_chemical_formula_sum '[Rb3 Ru3 F18]'
_cell_volume [386.1377]
_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
[
Rb Rb0 3 0.0000 0.0000 0.5000 1
Ru Ru1 3 0.0000 0.0000 0.0000 1
F F2 18 0.1059 0.5530 0.8129 1
]
|
0.0
|
0.0
|
mp-23104
|
Pb2ClOF
|
data_[Pb8Cl4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [5.8302]
_cell_length_b [12.8200]
_cell_length_c [5.8688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [Pb2ClOF]
_chemical_formula_sum '[Pb8 Cl4 O4 F4]'
_cell_volume [438.6550]
_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
[
Pb Pb0 8 0.0000 0.1023 0.7812 1
Cl Cl1 4 0.0000 0.2500 0.2135 1
O O2 4 0.2500 0.0000 0.0000 1
F F3 4 0.2500 0.0000 0.5000 1
]
|
0.41
|
0.0124
|
mp-18853
|
TlV2AgO6
|
data_[Tl4V8Ag4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0307]
_cell_length_b [10.4711]
_cell_length_c [5.9891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0056]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlV2AgO6]
_chemical_formula_sum '[Tl4 V8 Ag4 O24]'
_cell_volume [668.1673]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.2847 0.7500 1
V V1 8 0.2145 0.4183 0.2825 1
Ag Ag2 4 0.0000 0.1039 0.2500 1
O O3 8 0.1256 0.0812 0.6440 1
O O4 8 0.1582 0.2696 0.2270 1
O O5 8 0.1592 0.4897 0.5166 1
]
|
2.119
|
0.0638
|
mp-20162
|
InAgS2
|
data_[In3Ag3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8220]
_cell_length_b [3.8220]
_cell_length_c [19.3991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [InAgS2]
_chemical_formula_sum '[In3 Ag3 S6]'
_cell_volume [245.4136]
_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
[
In In0 3 0.0000 0.0000 0.0000 1
Ag Ag1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2554 1
]
|
24.269
|
0.7312
|
mp-568638
|
Y3CuSiSe7
|
data_[Y6Cu2Si2Se14]
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
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 [10.3646]
_cell_length_b [10.3646]
_cell_length_c [6.0330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Y3CuSiSe7]
_chemical_formula_sum '[Y6 Cu2 Si2 Se14]'
_cell_volume [561.2578]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.1330 0.7771 0.9231 1
Cu Cu1 2 0.0000 0.0000 0.4717 1
Si Si2 2 0.3333 0.6667 0.3339 1
Se Se3 6 0.0993 0.8379 0.4527 1
Se Se4 6 0.1006 0.5216 0.1793 1
Se Se5 2 0.3333 0.6667 0.7111 1
]
|
8.87
|
0.2672
|
mp-31070
|
As8S9
|
data_[As16S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.1523]
_cell_length_b [9.9378]
_cell_length_c [9.3867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [As8S9]
_chemical_formula_sum '[As16 S18]'
_cell_volume [924.8871]
_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
[
As As0 4 0.0220 0.2298 0.4399 1
As As1 4 0.1655 0.4174 0.3502 1
As As2 4 0.3767 0.0318 0.6814 1
As As3 4 0.4419 0.3174 0.9329 1
S S4 4 0.1809 0.3243 0.1370 1
S S5 4 0.2852 0.1687 0.8237 1
S S6 4 0.3922 0.1656 0.4917 1
S S7 2 0.0000 0.0887 0.2500 1
S S8 2 0.0000 0.4405 0.7500 1
S S9 2 0.5000 0.4355 0.7500 1
]
|
9.964
|
0.3002
|
mp-3529
|
K3VS4
|
data_[K12V4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1511]
_cell_length_b [10.5830]
_cell_length_c [9.2085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3VS4]
_chemical_formula_sum '[K12 V4 S16]'
_cell_volume [891.8024]
_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 0.0533 0.5447 0.2079 1
K K1 4 0.1378 0.2500 0.4170 1
V V2 4 0.2165 0.2500 0.9855 1
S S3 8 0.1689 0.5824 0.5510 1
S S4 4 0.0003 0.2500 0.0795 1
S S5 4 0.1971 0.2500 0.7527 1
]
|
15.359
|
0.4627
|
mp-23711
|
MgH2
|
data_[Mg4H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.4791]
_cell_length_b [5.3926]
_cell_length_c [4.8955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [MgH2]
_chemical_formula_sum '[Mg4 H8]'
_cell_volume [118.2457]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.3315 0.7500 1
H H1 8 0.2277 0.3911 0.0802 1
]
|
0.0
|
0.0
|
mp-1191811
|
BaZnTe2O7
|
data_[Ba4Zn4Te8O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [5.6345]
_cell_length_b [15.6970]
_cell_length_c [7.4090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [BaZnTe2O7]
_chemical_formula_sum '[Ba4 Zn4 Te8 O28]'
_cell_volume [655.2840]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2500 0.2896 0.3715 1
Zn Zn1 4 0.2500 0.3857 0.8538 1
Te Te2 4 0.2500 0.0736 0.6260 1
Te Te3 4 0.2500 0.0773 0.1102 1
O O4 8 0.0065 0.1558 0.1799 1
O O5 8 0.0069 0.3560 0.0622 1
O O6 4 0.0000 0.0000 0.9983 1
O O7 4 0.2500 0.0160 0.3393 1
O O8 4 0.2500 0.1344 0.8698 1
]
|
4.204
|
0.1267
|
mp-3161
|
LiAlSi
|
data_[Li4Al4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9079]
_cell_length_b [5.9079]
_cell_length_c [5.9079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiAlSi]
_chemical_formula_sum '[Li4 Al4 Si4]'
_cell_volume [206.2034]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Al Al1 4 0.0000 0.0000 0.0000 1
Si Si2 4 0.2500 0.2500 0.7500 1
]
|
1.482
|
0.0446
|
mp-556781
|
Y3CuGeS7
|
data_[Y6Cu2Ge2S14]
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
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.8924]
_cell_length_b [9.8924]
_cell_length_c [5.8253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Y3CuGeS7]
_chemical_formula_sum '[Y6 Cu2 Ge2 S14]'
_cell_volume [493.6862]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.1338 0.7763 0.7514 1
Cu Cu1 2 0.0000 0.0000 0.1931 1
Ge Ge2 2 0.3333 0.6667 0.3326 1
S S3 6 0.0979 0.5201 0.4940 1
S S4 6 0.0996 0.8405 0.2153 1
S S5 2 0.3333 0.6667 0.9537 1
]
|
6.695
|
0.2017
|
mp-31243
|
BaAs2
|
data_[Ba6As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.6531]
_cell_length_b [12.7485]
_cell_length_c [8.1728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.8657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [BaAs2]
_chemical_formula_sum '[Ba6 As12]'
_cell_volume [547.2426]
_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
[
Ba Ba0 2 0.1741 0.2270 0.3204 1
Ba Ba1 2 0.4451 0.0844 0.9518 1
Ba Ba2 2 0.8927 0.4229 0.7499 1
As As3 2 0.3262 0.4225 0.6589 1
As As4 2 0.4648 0.3929 0.2111 1
As As5 2 0.6115 0.3461 0.0039 1
As As6 2 0.7466 0.1547 0.7503 1
As As7 2 0.7944 0.1508 0.4645 1
As As8 2 0.9985 0.0130 0.9897 1
]
|
25.652
|
0.7728
|
mp-8989
|
Na2P2PdO7
|
data_[Na8P8Pd4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.8658]
_cell_length_b [5.9907]
_cell_length_c [8.0578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2P2PdO7]
_chemical_formula_sum '[Na8 P8 Pd4 O28]'
_cell_volume [654.4240]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2268 0.1374 0.8027 1
P P1 8 0.1058 0.3418 0.3415 1
Pd Pd2 4 0.0000 0.0000 0.0000 1
O O3 8 0.1068 0.2198 0.5116 1
O O4 8 0.1132 0.1780 0.1969 1
O O5 8 0.1866 0.4856 0.8936 1
O O6 4 0.0000 0.4677 0.2500 1
]
|
0.259
|
0.0078
|
mp-13820
|
Cd3SiO5
|
data_[Cd6Si2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.8369]
_cell_length_b [6.8369]
_cell_length_c [5.0147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Cd3SiO5]
_chemical_formula_sum '[Cd6 Si2 O10]'
_cell_volume [234.4004]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2500 0.2500 0.5000 1
Cd Cd1 2 0.0000 0.5000 0.9660 1
Si Si2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.1892 0.8014 1
O O4 2 0.0000 0.5000 0.3955 1
]
|
3.875
|
0.1167
|
mp-1340
|
Ga2Se3
|
data_[Ga8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.7248]
_cell_length_b [11.8105]
_cell_length_c [6.6910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ga2Se3]
_chemical_formula_sum '[Ga8 Se12]'
_cell_volume [503.4264]
_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 0.0001 0.4145 0.9987 1
Ga Ga1 4 0.4691 0.2515 0.9958 1
Se Se2 4 0.3379 0.0783 0.1132 1
Se Se3 4 0.3561 0.2576 0.6087 1
Se Se4 4 0.3666 0.4150 0.1360 1
]
|
19.806
|
0.5967
|
mp-17833
|
Ba3GeO
|
data_[Ba12Ge4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7235]
_cell_length_b [10.8336]
_cell_length_c [7.5726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3GeO]
_chemical_formula_sum '[Ba12 Ge4 O4]'
_cell_volume [633.6201]
_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 0.2107 0.0410 0.2899 1
Ba Ba1 4 0.0194 0.2500 0.9216 1
Ge Ge2 4 0.0396 0.7500 0.5131 1
O O3 4 0.0000 0.0000 0.0000 1
]
|
23.429
|
0.7059
|
mp-12860
|
Na3Cu2SbO6
|
data_[Na6Cu4Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8790]
_cell_length_b [8.9441]
_cell_length_c [5.9554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Cu2SbO6]
_chemical_formula_sum '[Na6 Cu4 Sb2 O12]'
_cell_volume [284.0870]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1726 0.5000 1
Na Na1 2 0.0000 0.5000 0.5000 1
Cu Cu2 4 0.0000 0.3334 0.0000 1
Sb Sb3 2 0.0000 0.0000 0.0000 1
O O4 8 0.1966 0.1642 0.2265 1
O O5 4 0.2459 0.5000 0.1682 1
]
|
19.959
|
0.6013
|
mp-556313
|
V2CdO6
|
data_[V8Cd4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.3822]
_cell_length_b [5.8552]
_cell_length_c [4.9697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [V2CdO6]
_chemical_formula_sum '[V8 Cd4 O24]'
_cell_volume [418.4946]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1675 0.3173 0.7788 1
Cd Cd1 4 0.0000 0.2180 0.2500 1
O O2 8 0.0901 0.1197 0.8868 1
O O3 8 0.1063 0.4220 0.4816 1
O O4 8 0.2462 0.3491 0.1060 1
]
|
2.595
|
0.0782
|
mp-5004
|
Na2B2Se7
|
data_[Na8B8Se28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.9701]
_cell_length_b [6.7557]
_cell_length_c [11.9300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2B2Se7]
_chemical_formula_sum '[Na8 B8 Se28]'
_cell_volume [1053.7024]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1087 0.2175 0.5412 1
B B1 8 0.1176 0.2814 0.8501 1
Se Se2 8 0.0869 0.0013 0.7756 1
Se Se3 8 0.1223 0.3182 0.0221 1
Se Se4 8 0.2379 0.3869 0.8317 1
Se Se5 4 0.0000 0.4787 0.7500 1
]
|
9.794
|
0.2951
|
mp-504854
|
Na2Li3CoO4
|
data_[Na8Li12Co4O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.0481]
_cell_length_b [8.2427]
_cell_length_c [6.6024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Na2Li3CoO4]
_chemical_formula_sum '[Na8 Li12 Co4 O16]'
_cell_volume [437.9912]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.5000 0.2442 1
Na Na1 4 0.2407 0.2489 0.5000 1
Li Li2 8 0.0142 0.8504 0.2547 1
Li Li3 4 0.2360 0.9071 0.5000 1
Co Co4 4 0.2245 0.1176 0.0000 1
O O5 8 0.1966 0.0153 0.2472 1
O O6 4 0.0460 0.2744 0.0000 1
O O7 4 0.0622 0.7206 0.5000 1
]
|
1.952
|
0.0588
|
mp-20727
|
Sb2PbO6
|
data_[Sb2Pb1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.3194]
_cell_length_b [5.3194]
_cell_length_c [5.3806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Sb2PbO6]
_chemical_formula_sum '[Sb2 Pb1 O6]'
_cell_volume [131.8528]
_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 2 0.3333 0.6667 0.5000 1
Pb Pb1 1 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.3793 0.2948 1
]
|
0.869
|
0.0262
|
mp-560635
|
Cs2MoS4
|
data_[Cs8Mo4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1921]
_cell_length_b [7.3025]
_cell_length_c [12.9340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2MoS4]
_chemical_formula_sum '[Cs8 Mo4 S16]'
_cell_volume [962.6527]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0345 0.7500 0.8305 1
Cs Cs1 4 0.1556 0.2500 0.6015 1
Mo Mo2 4 0.2472 0.2500 0.9213 1
S S3 8 0.1664 0.5065 0.3510 1
S S4 4 0.0345 0.2500 0.8952 1
S S5 4 0.2089 0.7500 0.5868 1
]
|
11.536
|
0.3476
|
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