Material ID
string | Reduced Formula
string | CIF
string | SLME
string | norm_SLME
string |
|---|---|---|---|---|
mp-1091384
|
NbTl3S4
|
data_[Nb2Tl6S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [7.7408]
_cell_length_b [7.7408]
_cell_length_c [7.7408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [NbTl3S4]
_chemical_formula_sum '[Nb2 Tl6 S8]'
_cell_volume [463.8321]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.0000 0.0000 1
Tl Tl1 6 0.0000 0.0000 0.5000 1
S S2 8 0.1711 0.1711 0.8289 1
]
|
2.123
|
0.064
|
mp-1190726
|
Cs4In2S5
|
data_[Cs8In4S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9061]
_cell_length_b [9.8246]
_cell_length_c [11.2454]
_cell_angle_alpha [72.9885]
_cell_angle_beta [70.0118]
_cell_angle_gamma [84.0390]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs4In2S5]
_chemical_formula_sum '[Cs8 In4 S10]'
_cell_volume [784.9370]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1202 0.1792 0.9040 1
Cs Cs1 2 0.2323 0.5264 0.3409 1
Cs Cs2 2 0.4552 0.8131 0.4553 1
Cs Cs3 2 0.4948 0.2117 0.0872 1
In In4 2 0.0325 0.0064 0.3412 1
In In5 2 0.1190 0.5884 0.8341 1
S S6 2 0.1632 0.1477 0.4424 1
S S7 2 0.1782 0.8517 0.7714 1
S S8 2 0.2024 0.4881 0.0420 1
S S9 2 0.2520 0.8958 0.1880 1
S S10 2 0.2747 0.4835 0.6584 1
]
|
2.435
|
0.0734
|
mp-557373
|
Cu2WS4
|
data_[Cu4W2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.4242]
_cell_length_b [5.4242]
_cell_length_c [10.5132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Cu2WS4]
_chemical_formula_sum '[Cu4 W2 S8]'
_cell_volume [309.3180]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.5000 0.0000 1
W W1 2 0.0000 0.0000 0.0000 1
S S2 8 0.2382 0.2382 0.8778 1
]
|
8.28
|
0.2495
|
mp-554523
|
TeBrO3F5
|
data_[Te4Br4O12F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4304]
_cell_length_b [6.4032]
_cell_length_c [20.1722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeBrO3F5]
_chemical_formula_sum '[Te4 Br4 O12 F20]'
_cell_volume [701.4172]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.2476 0.2183 0.4093 1
Br Br1 4 0.2461 0.1702 0.7411 1
O O2 4 0.0473 0.7268 0.7581 1
O O3 4 0.3829 0.1866 0.3220 1
O O4 4 0.3953 0.1809 0.1898 1
F F5 4 0.0470 0.5829 0.1164 1
F F6 4 0.1050 0.0235 0.8864 1
F F7 4 0.1149 0.2429 0.4940 1
F F8 4 0.3836 0.5407 0.9324 1
F F9 4 0.4692 0.6453 0.5599 1
]
|
0.001
|
0.0
|
mp-1070375
|
CsSnCl3
|
data_[Cs1Sn1Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.5648]
_cell_length_b [5.5648]
_cell_length_c [5.5648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsSnCl3]
_chemical_formula_sum '[Cs1 Sn1 Cl3]'
_cell_volume [172.3238]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Sn Sn1 1 0.5000 0.5000 0.5000 1
Cl Cl2 3 0.0000 0.5000 0.5000 1
]
|
26.458
|
0.7971
|
mp-18996
|
TlV3O8
|
data_[Tl2V6O16]
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 [P2_1/m]
_cell_length_a [5.0162]
_cell_length_b [8.4032]
_cell_length_c [7.7994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlV3O8]
_chemical_formula_sum '[Tl2 V6 O16]'
_cell_volume [325.6037]
_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
[
Tl Tl0 2 0.0254 0.2500 0.9384 1
V V1 4 0.4439 0.5538 0.6850 1
V V2 2 0.0730 0.2500 0.4255 1
O O3 4 0.1193 0.5996 0.7309 1
O O4 4 0.3173 0.0875 0.4943 1
O O5 4 0.4211 0.5654 0.1656 1
O O6 2 0.1190 0.7500 0.4249 1
O O7 2 0.4108 0.2500 0.2436 1
]
|
9.628
|
0.2901
|
mp-7812
|
GeO2
|
data_[Ge4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [4.9816]
_cell_length_b [4.9816]
_cell_length_c [7.1060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [GeO2]
_chemical_formula_sum '[Ge4 O8]'
_cell_volume [176.3427]
_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 0.1732 0.8268 0.2500 1
O O1 8 0.1684 0.2256 0.7924 1
]
|
0.0
|
0.0
|
mp-866646
|
KGeBiS4
|
data_[K4Ge4Bi4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6403]
_cell_length_b [6.8443]
_cell_length_c [17.3276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KGeBiS4]
_chemical_formula_sum '[K4 Ge4 Bi4 S16]'
_cell_volume [751.5578]
_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 0.2720 0.7472 0.0342 1
Ge Ge1 4 0.2118 0.2346 0.6565 1
Bi Bi2 4 0.2371 0.6905 0.2809 1
S S3 4 0.0083 0.0033 0.1418 1
S S4 4 0.0129 0.0085 0.3690 1
S S5 4 0.4115 0.1762 0.7836 1
S S6 4 0.4237 0.2417 0.0806 1
]
|
9.153
|
0.2758
|
mp-1178823
|
V2CoO6
|
data_[V4Co2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.4134]
_cell_length_b [3.5404]
_cell_length_c [6.7324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V2CoO6]
_chemical_formula_sum '[V4 Co2 O12]'
_cell_volume [209.0716]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1935 0.9866 0.6558 1
Co Co1 2 0.0000 0.9993 0.0000 1
O O2 4 0.0356 0.9868 0.7246 1
O O3 4 0.1530 0.4834 0.1109 1
O O4 4 0.1928 0.4870 0.5649 1
]
|
6.352
|
0.1914
|
mp-650442
|
Tl3AgTe2
|
data_[Tl12Ag4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2259]
_cell_length_b [7.6500]
_cell_length_c [9.8899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl3AgTe2]
_chemical_formula_sum '[Tl12 Ag4 Te8]'
_cell_volume [764.4992]
_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 0.2078 0.5110 0.5123 1
Tl Tl1 4 0.2338 0.5075 0.9625 1
Tl Tl2 4 0.4164 0.7099 0.3343 1
Ag Ag3 4 0.0941 0.1655 0.6761 1
Te Te4 4 0.0360 0.7262 0.1447 1
Te Te5 4 0.3712 0.2254 0.8085 1
]
|
24.887
|
0.7498
|
mp-557537
|
Zn4P6N12O
|
data_[Zn8P12N24O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.0989]
_cell_length_b [8.0989]
_cell_length_c [8.0989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Zn4P6N12O]
_chemical_formula_sum '[Zn8 P12 N24 O2]'
_cell_volume [531.2190]
_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 8 0.1494 0.1494 0.1494 1
P P1 12 0.0000 0.2500 0.5000 1
N N2 24 0.0972 0.3620 0.6380 1
O O3 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
0.0
|
mp-29959
|
TlBSe3
|
data_[Tl4B4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.3819]
_cell_length_b [12.2767]
_cell_length_c [6.2073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9916]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [TlBSe3]
_chemical_formula_sum '[Tl4 B4 Se12]'
_cell_volume [501.2670]
_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 0.2820 0.1719 0.0218 1
B B1 4 0.2500 0.4769 0.4226 1
Se Se2 4 0.0095 0.0667 0.4804 1
Se Se3 4 0.0759 0.4486 0.0611 1
Se Se4 4 0.3638 0.3354 0.6122 1
]
|
12.785
|
0.3852
|
mp-6146
|
LiNbZnO4
|
data_[Li4Nb4Zn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [6.1719]
_cell_length_b [6.1719]
_cell_length_c [8.5052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [LiNbZnO4]
_chemical_formula_sum '[Li4 Nb4 Zn4 O16]'
_cell_volume [323.9786]
_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 0.2190 0.5000 1
Nb Nb1 4 0.2131 0.5000 0.2500 1
Zn Zn2 4 0.2592 0.2592 0.8750 1
O O3 8 0.0166 0.2633 0.2468 1
O O4 8 0.2659 0.4826 0.4835 1
]
|
0.0
|
0.0
|
mp-23425
|
Cs2PbCl6
|
data_[Cs8Pb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.5488]
_cell_length_b [10.5488]
_cell_length_c [10.5488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2PbCl6]
_chemical_formula_sum '[Cs8 Pb4 Cl24]'
_cell_volume [1173.8454]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Pb Pb1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2417 1
]
|
7.157
|
0.2156
|
mp-17911
|
Ba2ZnO3
|
data_[Ba16Zn8O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.8646]
_cell_length_b [11.4584]
_cell_length_c [12.6689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2ZnO3]
_chemical_formula_sum '[Ba16 Zn8 O24]'
_cell_volume [849.9420]
_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 0.2331 0.2049 0.3475 1
Ba Ba1 8 0.2417 0.8964 0.4251 1
Zn Zn2 8 0.2294 0.4978 0.8359 1
O O3 8 0.1839 0.3297 0.8667 1
O O4 8 0.2292 0.0982 0.5361 1
O O5 4 0.0000 0.0039 0.2500 1
O O6 4 0.0000 0.4074 0.2500 1
]
|
0.221
|
0.0067
|
mp-8714
|
Rb2MnS2
|
data_[Rb8Mn4S8]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.0897]
_cell_length_b [13.2469]
_cell_length_c [6.3896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Rb2MnS2]
_chemical_formula_sum '[Rb8 Mn4 S8]'
_cell_volume [600.0912]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1608 0.3521 0.5000 1
Mn Mn1 4 0.0000 0.0000 0.2500 1
S S2 8 0.1848 0.0995 0.5000 1
]
|
10.519
|
0.3169
|
mp-555514
|
OsOF5
|
data_[Os4O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.2062]
_cell_length_b [4.9190]
_cell_length_c [8.4603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [OsOF5]
_chemical_formula_sum '[Os4 O4 F20]'
_cell_volume [383.1240]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Os Os0 4 0.1284 0.0787 0.6655 1
O O1 4 0.2314 0.9403 0.5228 1
F F2 4 0.0001 0.7437 0.0297 1
F F3 4 0.0010 0.2122 0.1795 1
F F4 4 0.0134 0.2309 0.8282 1
F F5 4 0.2347 0.4013 0.6810 1
F F6 4 0.2369 0.9342 0.8321 1
]
|
0.467
|
0.0141
|
mp-568619
|
SiC
|
data_[Si5C5]
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 [P3m1]
_cell_length_a [3.0765]
_cell_length_b [3.0765]
_cell_length_c [12.5837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SiC]
_chemical_formula_sum '[Si5 C5]'
_cell_volume [103.1478]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 1 0.0000 0.0000 0.3997 1
Si Si1 1 0.0000 0.0000 0.8001 1
Si Si2 1 0.3333 0.6667 0.0001 1
Si Si3 1 0.3333 0.6667 0.5998 1
Si Si4 1 0.6667 0.3333 0.1999 1
C C5 1 0.0000 0.0000 0.5497 1
C C6 1 0.0000 0.0000 0.9504 1
C C7 1 0.3333 0.6667 0.1501 1
C C8 1 0.3333 0.6667 0.7501 1
C C9 1 0.6667 0.3333 0.3500 1
]
|
0.072
|
0.0022
|
mp-27167
|
Sn2IF3
|
data_[Sn8I4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [4.3675]
_cell_length_b [14.1361]
_cell_length_c [9.3535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Sn2IF3]
_chemical_formula_sum '[Sn8 I4 F12]'
_cell_volume [577.4745]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.0175 0.6398 0.5421 1
I I1 4 0.0000 0.0065 0.2500 1
F F2 8 0.0031 0.2088 0.5403 1
F F3 4 0.0000 0.2926 0.2500 1
]
|
1.135
|
0.0342
|
mp-22213
|
MnSn(BO3)2
|
data_[Mn3Sn3B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.8334]
_cell_length_b [4.8334]
_cell_length_c [15.5655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MnSn(BO3)2]
_chemical_formula_sum '[Mn3 Sn3 B6 O18]'
_cell_volume [314.9185]
_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
[
Mn Mn0 3 0.0000 0.0000 0.0000 1
Sn Sn1 3 -0.0000 0.0000 0.5000 1
B B2 6 0.0000 0.0000 0.2446 1
O O3 18 0.0120 0.2927 0.2459 1
]
|
0.064
|
0.0019
|
mp-1200403
|
Nb4Ag2O11
|
data_[Nb24Ag12O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.3010]
_cell_length_b [6.3010]
_cell_length_c [37.5794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Nb4Ag2O11]
_chemical_formula_sum '[Nb24 Ag12 O66]'
_cell_volume [1292.1018]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 18 0.0000 0.3639 0.7500 1
Nb Nb1 6 0.0000 0.0000 0.0000 1
Ag Ag2 12 0.0000 0.0000 0.1715 1
O O3 36 0.0327 0.2760 0.0310 1
O O4 18 0.0000 0.2487 0.2500 1
O O5 12 0.0000 0.0000 0.0935 1
]
|
1.48
|
0.0446
|
mp-557605
|
Hg2Pb(SI)2
|
data_[Hg8Pb4S8I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [13.8170]
_cell_length_b [13.8170]
_cell_length_c [4.7107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Hg2Pb(SI)2]
_chemical_formula_sum '[Hg8 Pb4 S8 I8]'
_cell_volume [899.3113]
_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 8 0.0862 0.1676 0.0000 1
Pb Pb1 4 0.1366 0.6367 0.5000 1
S S2 8 0.0754 0.7631 0.0000 1
I I3 4 0.1944 0.3056 0.5000 1
I I4 2 0.0000 0.0000 0.5000 1
I I5 2 0.0000 0.5000 0.0000 1
]
|
11.074
|
0.3336
|
mp-567148
|
Cr(B3H8)2
|
data_[Cr1B6H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4752]
_cell_length_b [5.8843]
_cell_length_c [8.9893]
_cell_angle_alpha [105.9331]
_cell_angle_beta [92.4534]
_cell_angle_gamma [111.6207]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr(B3H8)2]
_chemical_formula_sum '[Cr1 B6 H16]'
_cell_volume [208.8466]
_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
[
Cr Cr0 1 0.0000 0.5000 0.5000 1
B B1 2 0.1109 0.3356 0.1323 1
B B2 2 0.2660 0.3084 0.3129 1
B B3 2 0.3125 0.6119 0.3047 1
H H4 2 0.0734 0.2143 0.3992 1
H H5 2 0.1264 0.1292 0.1856 1
H H6 2 0.1419 0.7154 0.3829 1
H H7 2 0.1797 0.7382 0.8975 1
H H8 2 0.2019 0.6079 0.1714 1
H H9 2 0.2561 0.3086 0.0240 1
H H10 2 0.4104 0.2354 0.6687 1
H H11 2 0.4814 0.7157 0.6581 1
]
|
12.608
|
0.3799
|
mp-672204
|
Ga3Ru
|
data_[Ga12Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.4654]
_cell_length_b [6.4654]
_cell_length_c [6.7311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ga3Ru]
_chemical_formula_sum '[Ga12 Ru4]'
_cell_volume [281.3700]
_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 0.1543 0.1543 0.2655 1
Ga Ga1 4 0.0000 0.5000 0.0000 1
Ru Ru2 4 0.1598 0.8402 0.5000 1
]
|
19.903
|
0.5996
|
mp-14447
|
Ba2SiSe4
|
data_[Ba4Si2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9701]
_cell_length_b [7.1129]
_cell_length_c [9.3002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8599]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2SiSe4]
_chemical_formula_sum '[Ba4 Si2 Se8]'
_cell_volume [436.3233]
_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 0.2088 0.2500 0.5411 1
Ba Ba1 2 0.2912 0.2500 0.0788 1
Si Si2 2 0.2018 0.7500 0.2858 1
Se Se3 4 0.0064 0.5024 0.7753 1
Se Se4 2 0.3530 0.7500 0.5433 1
Se Se5 2 0.4129 0.7500 0.1432 1
]
|
2.444
|
0.0736
|
mp-31493
|
RbGa3
|
data_[Rb6Ga18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [6.3148]
_cell_length_b [6.3148]
_cell_length_c [14.9198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [RbGa3]
_chemical_formula_sum '[Rb6 Ga18]'
_cell_volume [594.9576]
_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
[
Rb Rb0 4 0.0000 0.5000 0.6281 1
Rb Rb1 2 0.0000 0.0000 0.0000 1
Ga Ga2 8 0.0000 0.2079 0.2227 1
Ga Ga3 8 0.0000 0.3063 0.3908 1
Ga Ga4 2 0.0000 0.0000 0.5000 1
]
|
20.678
|
0.623
|
mp-19116
|
Sr2CaMoO6
|
data_[Sr4Ca2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8088]
_cell_length_b [5.9555]
_cell_length_c [10.0977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2CaMoO6]
_chemical_formula_sum '[Sr4 Ca2 Mo2 O12]'
_cell_volume [286.3459]
_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 0.2587 0.0457 0.2482 1
Ca Ca1 2 0.0000 0.0000 0.5000 1
Mo Mo2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1870 0.0301 0.7728 1
O O4 4 0.2704 0.6866 0.5411 1
O O5 4 0.3678 0.2309 0.5502 1
]
|
0.191
|
0.0058
|
mp-10488
|
Cs2Ti(AgS2)2
|
data_[Cs4Ti2Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/mcm]
_cell_length_a [6.1097]
_cell_length_b [6.1097]
_cell_length_c [14.0048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [132]
_chemical_formula_structural [Cs2Ti(AgS2)2]
_chemical_formula_sum '[Cs4 Ti2 Ag4 S8]'
_cell_volume [522.7814]
_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 0.2354 0.2354 0.0000 1
Ti Ti1 2 0.5000 0.5000 0.2500 1
Ag Ag2 4 0.0000 0.5000 0.2500 1
S S3 8 0.2865 0.2865 0.3489 1
]
|
9.003
|
0.2712
|
mp-645282
|
Al3Bi5Br12
|
data_[Al18Bi30Br72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.4344]
_cell_length_b [12.4344]
_cell_length_c [31.2823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Al3Bi5Br12]
_chemical_formula_sum '[Al18 Bi30 Br72]'
_cell_volume [4188.7165]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 18 0.0000 0.4852 0.7500 1
Bi Bi1 18 0.0000 0.1507 0.2500 1
Bi Bi2 12 0.0000 0.0000 0.1728 1
Br Br3 36 0.0103 0.4129 0.1901 1
Br Br4 36 0.0458 0.2103 0.4062 1
]
|
18.687
|
0.563
|
mp-23181
|
SrI2
|
data_[Sr8I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.9938]
_cell_length_b [15.4935]
_cell_length_c [8.2903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SrI2]
_chemical_formula_sum '[Sr8 I16]'
_cell_volume [1026.7688]
_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
[
Sr Sr0 8 0.2243 0.1105 0.9500 1
I I1 8 0.0047 0.0331 0.2668 1
I I2 8 0.1595 0.7033 0.6091 1
]
|
0.0
|
0.0
|
mp-29408
|
AlSeBr7
|
data_[Al2Se2Br14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.8149]
_cell_length_b [6.6171]
_cell_length_c [14.7042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [AlSeBr7]
_chemical_formula_sum '[Al2 Se2 Br14]'
_cell_volume [645.2998]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.3035 0.0061 0.6638 1
Se Se1 2 0.0003 0.4124 0.5027 1
Br Br2 2 0.1075 0.3862 0.8931 1
Br Br3 2 0.3314 0.3399 0.1705 1
Br Br4 2 0.3691 0.1231 0.5249 1
Br Br5 2 0.5261 0.1503 0.7895 1
Br Br6 2 0.7443 0.3885 0.0378 1
Br Br7 2 0.8007 0.1798 0.4002 1
Br Br8 2 0.9819 0.1155 0.6674 1
]
|
3.123
|
0.0941
|
mp-16281
|
Cd2Sb2O7
|
data_[Cd8Sb8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2508]
_cell_length_b [10.2331]
_cell_length_c [7.3982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Cd2Sb2O7]
_chemical_formula_sum '[Cd8 Sb8 O28]'
_cell_volume [548.9314]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
Cd Cd1 4 0.2500 0.2500 0.7500 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
Sb Sb3 4 0.2500 0.2500 0.2500 1
O O4 16 0.2066 0.1177 0.4367 1
O O5 8 0.0000 0.0968 0.7359 1
O O6 4 0.0000 0.2500 0.1532 1
]
|
3.317
|
0.0999
|
mp-8709
|
KIn(GeO3)2
|
data_[K4In4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5177]
_cell_length_b [9.6482]
_cell_length_c [5.7238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KIn(GeO3)2]
_chemical_formula_sum '[K4 In4 Ge8 O24]'
_cell_volume [560.3668]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.3118 0.2500 1
In In1 4 0.0000 0.1040 0.7500 1
Ge Ge2 8 0.2155 0.4110 0.7919 1
O O3 8 0.1099 0.0717 0.1290 1
O O4 8 0.1498 0.4844 0.0239 1
O O5 8 0.1514 0.2461 0.7149 1
]
|
0.006
|
0.0002
|
mp-20343
|
NaAuO2
|
data_[Na4Au4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7796]
_cell_length_b [11.3319]
_cell_length_c [5.9805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaAuO2]
_chemical_formula_sum '[Na4 Au4 O8]'
_cell_volume [256.1492]
_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 0.2874 0.2500 1
Au Au1 4 0.0000 0.0033 0.2500 1
O O2 8 0.0000 0.1222 0.5067 1
]
|
1.571
|
0.0473
|
mp-18934
|
LiV2O5
|
data_[Li2V4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.6222]
_cell_length_b [11.4892]
_cell_length_c [4.7274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [LiV2O5]
_chemical_formula_sum '[Li2 V4 O10]'
_cell_volume [196.7371]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.7848 1
V V1 4 0.0000 0.1507 0.6075 1
O O2 4 0.0000 0.1311 0.9514 1
O O3 4 0.0000 0.3228 0.5244 1
O O4 2 0.0000 0.0000 0.4681 1
]
|
27.869
|
0.8396
|
mp-560330
|
Ba3Fe2Cl2O5
|
data_[Ba12Fe8Cl8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [10.1364]
_cell_length_b [10.1364]
_cell_length_c [10.1364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Ba3Fe2Cl2O5]
_chemical_formula_sum '[Ba12 Fe8 Cl8 O20]'
_cell_volume [1041.4702]
_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 12 0.0000 0.2500 0.4068 1
Fe Fe1 8 0.0939 0.0939 0.0939 1
Cl Cl2 8 0.1934 0.3066 0.6934 1
O O3 12 0.0000 0.2500 0.1432 1
O O4 8 0.0119 0.4881 0.5119 1
]
|
0.0
|
0.0
|
mp-1193772
|
Tl2CrO4
|
data_[Tl16Cr8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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 [12.7066]
_cell_length_b [5.7921]
_cell_length_c [14.6845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2CrO4]
_chemical_formula_sum '[Tl16 Cr8 O32]'
_cell_volume [990.6798]
_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
[
Tl Tl0 4 0.0051 0.5000 0.1314 1
Tl Tl1 4 0.0765 0.0000 0.3863 1
Tl Tl2 4 0.1209 0.5000 0.6312 1
Tl Tl3 4 0.1822 0.0000 0.1142 1
Cr Cr4 4 0.1407 0.0000 0.8583 1
Cr Cr5 4 0.2235 0.5000 0.3615 1
O O6 8 0.1107 0.2362 0.7886 1
O O7 8 0.1779 0.2662 0.2910 1
O O8 4 0.0578 0.0000 0.9214 1
O O9 4 0.1349 0.0000 0.5855 1
O O10 4 0.1716 0.5000 0.4479 1
O O11 4 0.2235 0.5000 0.0639 1
]
|
3.061
|
0.0922
|
mp-505034
|
Cs2MnS2
|
data_[Cs8Mn4S8]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.3716]
_cell_length_b [13.9361]
_cell_length_c [6.5135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs2MnS2]
_chemical_formula_sum '[Cs8 Mn4 S8]'
_cell_volume [669.1402]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1606 0.3505 0.0000 1
Mn Mn1 4 0.0000 0.0000 0.2500 1
S S2 8 0.1748 0.0942 0.0000 1
]
|
7.676
|
0.2313
|
mp-27332
|
Cs3MnBr5
|
data_[Cs12Mn4Br20]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.7069]
_cell_length_b [9.7069]
_cell_length_c [15.4568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Cs3MnBr5]
_chemical_formula_sum '[Cs12 Mn4 Br20]'
_cell_volume [1456.4002]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1596 0.3404 0.5000 1
Cs Cs1 4 0.0000 0.0000 0.2500 1
Mn Mn2 4 0.0000 0.5000 0.2500 1
Br Br3 16 0.1452 0.3548 0.1539 1
Br Br4 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
0.0
|
mp-542807
|
Cu2Te2Br2O5
|
data_[Cu4Te4Br4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [7.9817]
_cell_length_b [7.9817]
_cell_length_c [6.4225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [Cu2Te2Br2O5]
_chemical_formula_sum '[Cu4 Te4 Br4 O10]'
_cell_volume [409.1638]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2758 0.4655 0.1531 1
Te Te1 4 0.1806 0.3638 0.6344 1
Br Br2 4 0.0847 0.2347 0.1868 1
O O3 4 0.2417 0.5356 0.4410 1
O O4 4 0.3310 0.4299 0.8583 1
O O5 2 0.0000 0.5000 0.7587 1
]
|
11.596
|
0.3494
|
mp-569862
|
Rb4P2Se9
|
data_[Rb16P8Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7881]
_cell_length_b [10.6313]
_cell_length_c [19.3304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb4P2Se9]
_chemical_formula_sum '[Rb16 P8 Se36]'
_cell_volume [2008.3612]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0323 0.2519 0.4743 1
Rb Rb1 8 0.1597 0.4066 0.8207 1
P P2 8 0.2378 0.4924 0.6180 1
Se Se3 8 0.0276 0.0175 0.8525 1
Se Se4 8 0.1272 0.3723 0.1769 1
Se Se5 8 0.1794 0.3011 0.6415 1
Se Se6 8 0.2451 0.0318 0.9920 1
Se Se7 4 0.0000 0.1008 0.2500 1
]
|
14.684
|
0.4424
|
mp-9703
|
K2LiGaAs2
|
data_[K16Li8Ga8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [12.5896]
_cell_length_b [15.5603]
_cell_length_c [6.2853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [K2LiGaAs2]
_chemical_formula_sum '[K16 Li8 Ga8 As16]'
_cell_volume [1231.2734]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.1706 0.2804 1
K K1 8 0.2500 0.1722 0.7500 1
Li Li2 8 0.1201 0.0000 0.5000 1
Ga Ga3 8 0.1315 0.0000 0.0000 1
As As4 8 0.0000 0.0927 0.7872 1
As As5 8 0.2500 0.0930 0.2500 1
]
|
27.622
|
0.8322
|
mp-1078049
|
Zn(GaS2)2
|
data_[Zn1Ga2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [5.1945]
_cell_length_b [5.1945]
_cell_length_c [5.3687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [Zn(GaS2)2]
_chemical_formula_sum '[Zn1 Ga2 S4]'
_cell_volume [144.8639]
_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
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.0000 0.5000 0.5000 1
S S2 4 0.2623 0.2623 0.2448 1
]
|
4.119
|
0.1241
|
mp-4598
|
Sr4PtO6
|
data_[Sr24Pt6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.7635]
_cell_length_b [9.7635]
_cell_length_c [11.9436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr4PtO6]
_chemical_formula_sum '[Sr24 Pt6 O36]'
_cell_volume [985.9937]
_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 0.3681 0.7500 1
Sr Sr1 6 0.0000 0.0000 0.2500 1
Pt Pt2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0277 0.1856 0.9000 1
]
|
0.252
|
0.0076
|
mp-22913
|
CuBr
|
data_[Cu4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.6571]
_cell_length_b [5.6571]
_cell_length_c [5.6571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CuBr]
_chemical_formula_sum '[Cu4 Br4]'
_cell_volume [181.0477]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2500 0.2500 0.7500 1
Br Br1 4 0.0000 0.0000 0.0000 1
]
|
28.441
|
0.8569
|
mp-15788
|
LiYS2
|
data_[Li3Y3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9069]
_cell_length_b [3.9069]
_cell_length_c [18.4045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiYS2]
_chemical_formula_sum '[Li3 Y3 S6]'
_cell_volume [243.2819]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 -0.0000 0.5000 1
Y Y1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2496 1
]
|
0.079
|
0.0024
|
mp-7293
|
HgPSe3
|
data_[Hg8P8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6409]
_cell_length_b [11.5248]
_cell_length_c [14.1740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3177]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgPSe3]
_chemical_formula_sum '[Hg8 P8 Se24]'
_cell_volume [1073.4004]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.1727 0.4041 0.9335 1
P P1 8 0.2047 0.2676 0.4197 1
Se Se2 8 0.1227 0.0810 0.6184 1
Se Se3 8 0.1252 0.3029 0.1068 1
Se Se4 8 0.2175 0.3866 0.6549 1
]
|
19.326
|
0.5822
|
mp-20493
|
Mg(InS2)2
|
data_[Mg8In16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.8053]
_cell_length_b [10.8053]
_cell_length_c [10.8053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mg(InS2)2]
_chemical_formula_sum '[Mg8 In16 S32]'
_cell_volume [1261.5507]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.0000 0.0000 1
In In1 16 0.1250 0.1250 0.6250 1
S S2 32 0.1179 0.1179 0.3821 1
]
|
5.411
|
0.163
|
mp-562537
|
Ta2Ni3S8
|
data_[Ta4Ni6S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.2847]
_cell_length_b [14.2332]
_cell_length_c [3.3283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ta2Ni3S8]
_chemical_formula_sum '[Ta4 Ni6 S16]'
_cell_volume [487.2137]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.1932 0.1236 0.5000 1
Ni Ni1 4 0.1423 0.7295 0.0000 1
Ni Ni2 2 0.0000 0.0000 0.0000 1
S S3 4 0.0189 0.1546 0.0000 1
S S4 4 0.0725 0.6369 0.5000 1
S S5 4 0.2140 0.9976 0.0000 1
S S6 4 0.2377 0.2894 0.5000 1
]
|
28.195
|
0.8495
|
mp-8447
|
K5Ti3F14
|
data_[K10Ti6F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [7.7100]
_cell_length_b [7.7100]
_cell_length_c [11.5963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [K5Ti3F14]
_chemical_formula_sum '[K10 Ti6 F28]'
_cell_volume [689.3271]
_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 8 0.2128 0.2872 0.2500 1
K K1 2 0.0000 0.0000 0.5000 1
Ti Ti2 4 0.0000 0.5000 0.0000 1
Ti Ti3 2 0.0000 0.0000 0.0000 1
F F4 16 0.0480 0.6793 0.3854 1
F F5 8 0.0772 0.2494 0.0000 1
F F6 4 0.0000 0.0000 0.1674 1
]
|
6.857
|
0.2066
|
mp-1103473
|
CsCrP2S7
|
data_[Cs2Cr2P4S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.6909]
_cell_length_b [9.7792]
_cell_length_c [7.0629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsCrP2S7]
_chemical_formula_sum '[Cs2 Cr2 P4 S14]'
_cell_volume [595.5109]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.1035 0.0000 1
Cr Cr1 2 0.0000 0.5128 0.5000 1
P P2 4 0.2006 0.8593 0.5732 1
S S3 4 0.1394 0.6868 0.7051 1
S S4 4 0.1601 0.4819 0.2445 1
S S5 4 0.1798 0.3448 0.6562 1
S S6 2 0.0000 0.9885 0.5000 1
]
|
10.914
|
0.3288
|
mp-556340
|
CaTaNO2
|
data_[Ca4Ta4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [7.8579]
_cell_length_b [5.5967]
_cell_length_c [5.7150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CaTaNO2]
_chemical_formula_sum '[Ca4 Ta4 N4 O8]'
_cell_volume [251.3376]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.2679 0.5375 1
Ca Ca1 2 0.5000 0.2423 0.4507 1
Ta Ta2 4 0.2541 0.2346 0.9880 1
N N3 4 0.2960 0.0357 0.7163 1
O O4 4 0.2020 0.4624 0.2961 1
O O5 2 0.0000 0.1680 0.9820 1
O O6 2 0.5000 0.3467 0.0291 1
]
|
9.887
|
0.2979
|
mp-1190380
|
Ba2ZnTe3
|
data_[Ba8Zn4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8762]
_cell_length_b [4.7322]
_cell_length_c [19.1601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2ZnTe3]
_chemical_formula_sum '[Ba8 Zn4 Te12]'
_cell_volume [895.4649]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0803 0.7500 0.2118 1
Ba Ba1 4 0.2460 0.2500 0.4579 1
Zn Zn2 4 0.1399 0.7500 0.6364 1
Te Te3 4 0.0046 0.2500 0.6015 1
Te Te4 4 0.1210 0.2500 0.0700 1
Te Te5 4 0.1850 0.7500 0.7749 1
]
|
21.218
|
0.6393
|
mp-28908
|
Ba5(RuO5)2
|
data_[Ba10Ru4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9965]
_cell_length_b [5.9965]
_cell_length_c [18.0040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba5(RuO5)2]
_chemical_formula_sum '[Ba10 Ru4 O20]'
_cell_volume [560.6620]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.1370 1
Ba Ba1 4 0.3333 0.6667 0.4848 1
Ba Ba2 2 0.3333 0.6667 0.2500 1
Ru Ru3 4 0.3333 0.6667 0.8269 1
O O4 12 0.0244 0.5122 0.6170 1
O O5 6 0.1873 0.3746 0.7500 1
O O6 2 0.0000 0.0000 0.0000 1
]
|
12.817
|
0.3861
|
mp-1019089
|
KMgAs
|
data_[K2Mg2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.5526]
_cell_length_b [4.5526]
_cell_length_c [7.7336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KMgAs]
_chemical_formula_sum '[K2 Mg2 As2]'
_cell_volume [160.2895]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.3572 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
As As2 2 0.0000 0.5000 0.8090 1
]
|
21.69
|
0.6535
|
mp-28772
|
SbSCl9
|
data_[Sb6S6Cl54]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.6682]
_cell_length_b [10.6682]
_cell_length_c [18.4673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SbSCl9]
_chemical_formula_sum '[Sb6 S6 Cl54]'
_cell_volume [1820.1948]
_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
[
Sb Sb0 3 -0.0000 -0.0000 0.5000 1
Sb Sb1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2935 1
Cl Cl3 18 0.0970 0.1940 0.2479 1
Cl Cl4 18 0.1057 0.2114 0.9256 1
Cl Cl5 18 0.1063 0.2125 0.5741 1
]
|
2.468
|
0.0744
|
mp-690650
|
ZnH4(ClO3)2
|
data_[Zn2H8Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4390]
_cell_length_b [7.0884]
_cell_length_c [8.6666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.0802]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH4(ClO3)2]
_chemical_formula_sum '[Zn2 H8 Cl4 O12]'
_cell_volume [293.5900]
_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 0.0000 0.0000 1
H H1 4 0.2018 0.0680 0.8045 1
H H2 4 0.2442 0.6524 0.3561 1
Cl Cl3 4 0.3540 0.1202 0.5807 1
O O4 4 0.1908 0.5312 0.3801 1
O O5 4 0.2170 0.2335 0.6521 1
O O6 4 0.3198 0.6616 0.7757 1
]
|
0.0
|
0.0
|
mp-5363
|
Hg2TeO5
|
data_[Hg8Te4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.3653]
_cell_length_b [5.9218]
_cell_length_c [10.0343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Hg2TeO5]
_chemical_formula_sum '[Hg8 Te4 O20]'
_cell_volume [437.6535]
_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 0.0200 0.2697 0.1645 1
Hg Hg1 4 0.2340 0.2770 0.8258 1
Te Te2 4 0.1349 0.7591 0.9978 1
O O3 4 0.0574 0.4592 0.9463 1
O O4 4 0.0908 0.6582 0.1798 1
O O5 4 0.1173 0.1293 0.4985 1
O O6 4 0.1657 0.8498 0.8165 1
O O7 4 0.2149 0.0441 0.0597 1
]
|
19.807
|
0.5967
|
mp-571464
|
RbPSe3
|
data_[Rb6P6Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [7.4740]
_cell_length_b [7.4740]
_cell_length_c [19.3663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [RbPSe3]
_chemical_formula_sum '[Rb6 P6 Se18]'
_cell_volume [936.8783]
_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
[
Rb Rb0 6 0.2674 0.5815 0.7517 1
P P1 6 0.0278 0.1035 0.9473 1
Se Se2 6 0.0433 0.7433 0.2736 1
Se Se3 6 0.0822 0.2416 0.2201 1
Se Se4 6 0.2055 0.4255 0.9251 1
]
|
16.484
|
0.4966
|
mp-29839
|
Bi2SeO5
|
data_[Bi16Se8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [11.3971]
_cell_length_b [16.3468]
_cell_length_c [5.4942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [Bi2SeO5]
_chemical_formula_sum '[Bi16 Se8 O40]'
_cell_volume [1023.6098]
_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
[
Bi Bi0 8 0.3892 0.0849 0.0109 1
Bi Bi1 4 0.1241 0.2500 0.0045 1
Bi Bi2 4 0.3832 0.2500 0.4773 1
Se Se3 8 0.1409 0.0868 0.5180 1
O O4 8 0.0790 0.1484 0.3013 1
O O5 8 0.2017 0.1563 0.7189 1
O O6 8 0.2675 0.0539 0.3867 1
O O7 8 0.4908 0.1625 0.2768 1
O O8 4 0.2982 0.2500 0.1113 1
O O9 4 0.5000 0.0000 0.2295 1
]
|
0.001
|
0.0
|
mp-2739
|
TeO2
|
data_[Te4O8]
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
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [4.8259]
_cell_length_b [4.8259]
_cell_length_c [7.6541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [TeO2]
_chemical_formula_sum '[Te4 O8]'
_cell_volume [178.2575]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0272 0.0272 0.0000 1
O O1 8 0.1395 0.2599 0.8153 1
]
|
0.006
|
0.0002
|
mp-17458
|
V2Zn2O7
|
data_[V8Zn8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4812]
_cell_length_b [8.2805]
_cell_length_c [10.1251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V2Zn2O7]
_chemical_formula_sum '[V8 Zn8 O28]'
_cell_volume [583.2986]
_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 0.2439 0.2446 0.7936 1
Zn Zn1 8 0.1776 0.4257 0.4791 1
O O2 8 0.1105 0.4055 0.1055 1
O O3 8 0.2149 0.2297 0.3622 1
O O4 8 0.2158 0.0837 0.1133 1
O O5 4 0.0000 0.1872 0.7500 1
]
|
1.584
|
0.0477
|
mp-18702
|
AgPO3
|
data_[Ag8P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3170]
_cell_length_b [5.9775]
_cell_length_c [13.5993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgPO3]
_chemical_formula_sum '[Ag8 P8 O24]'
_cell_volume [523.5448]
_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
[
Ag Ag0 4 0.2675 0.5855 0.5343 1
Ag Ag1 4 0.4930 0.6722 0.8794 1
P P2 4 0.0644 0.1066 0.3887 1
P P3 4 0.2588 0.1944 0.7718 1
O O4 4 0.0210 0.2017 0.9438 1
O O5 4 0.0671 0.1849 0.2763 1
O O6 4 0.1385 0.0452 0.6630 1
O O7 4 0.2544 0.5320 0.9556 1
O O8 4 0.3666 0.0499 0.8735 1
O O9 4 0.3845 0.1402 0.2476 1
]
|
0.027
|
0.0008
|
mp-1077553
|
Sr2BBrN2
|
data_[Sr6B3Br3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1492]
_cell_length_b [4.1492]
_cell_length_c [26.6875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr2BBrN2]
_chemical_formula_sum '[Sr6 B3 Br3 N6]'
_cell_volume [397.8930]
_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
[
Sr Sr0 6 0.0000 0.0000 0.2478 1
B B1 3 -0.0000 -0.0000 0.5000 1
Br Br2 3 0.0000 0.0000 0.0000 1
N N3 6 0.0000 0.0000 0.4494 1
]
|
0.01
|
0.0003
|
mp-8086
|
Na2Zn2O3
|
data_[Na4Zn4O6]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7855]
_cell_length_b [5.8774]
_cell_length_c [5.9263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Zn2O3]
_chemical_formula_sum '[Na4 Zn4 O6]'
_cell_volume [177.5322]
_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 0.1360 0.6565 0.9020 1
Zn Zn1 4 0.3411 0.1230 0.0790 1
O O2 4 0.3558 0.0869 0.7433 1
O O3 2 0.0000 0.0000 0.0000 1
]
|
21.087
|
0.6353
|
mp-607298
|
Cs2Pd(ICl2)2
|
data_[Cs4Pd2I4Cl8]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.3937]
_cell_length_b [8.3937]
_cell_length_c [9.0462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2Pd(ICl2)2]
_chemical_formula_sum '[Cs4 Pd2 I4 Cl8]'
_cell_volume [637.3434]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.5000 0.2500 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
I I2 4 0.0000 0.0000 0.3422 1
Cl Cl3 8 0.1967 0.1967 0.0000 1
]
|
21.393
|
0.6445
|
mp-9307
|
Ba2ZnN2
|
data_[Ba4Zn2N4]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1967]
_cell_length_b [4.1967]
_cell_length_c [12.9837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2ZnN2]
_chemical_formula_sum '[Ba4 Zn2 N4]'
_cell_volume [228.6787]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.3453 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
N N2 4 0.0000 0.0000 0.1407 1
]
|
22.461
|
0.6767
|
mp-504580
|
VCuO3
|
data_[V6Cu6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0003]
_cell_length_b [5.0003]
_cell_length_c [14.2615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [VCuO3]
_chemical_formula_sum '[V6 Cu6 O18]'
_cell_volume [308.8050]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 6 0.0000 0.0000 0.3528 1
Cu Cu1 6 0.0000 0.0000 0.1404 1
O O2 18 0.0097 0.6395 0.9239 1
]
|
30.057
|
0.9055
|
mp-559919
|
CsMo2P3O13
|
data_[Cs2Mo4P6O26]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.8403]
_cell_length_b [8.6319]
_cell_length_c [9.1665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CsMo2P3O13]
_chemical_formula_sum '[Cs2 Mo4 P6 O26]'
_cell_volume [609.4066]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.5000 0.2285 0.2500 1
Mo Mo1 4 0.2094 0.2348 0.5677 1
P P2 4 0.1480 0.4398 0.8622 1
P P3 2 0.0000 0.0446 0.2500 1
O O4 4 0.0544 0.3282 0.9493 1
O O5 4 0.1172 0.0526 0.6689 1
O O6 4 0.1215 0.1489 0.3603 1
O O7 4 0.2584 0.4388 0.4586 1
O O8 4 0.2605 0.3588 0.7650 1
O O9 4 0.4166 0.1657 0.5810 1
O O10 2 0.0000 0.4651 0.2500 1
]
|
0.0
|
0.0
|
mp-23494
|
Ti(Bi3O5)4
|
data_[Ti2Bi24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I23]
_cell_length_a [10.1799]
_cell_length_b [10.1799]
_cell_length_c [10.1799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [197]
_chemical_formula_structural [Ti(Bi3O5)4]
_chemical_formula_sum '[Ti2 Bi24 O40]'
_cell_volume [1054.9328]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Bi Bi1 24 0.0148 0.1766 0.3195 1
O O2 24 0.0114 0.6321 0.2485 1
O O3 8 0.1039 0.1039 0.8961 1
O O4 8 0.1941 0.1941 0.1941 1
]
|
0.293
|
0.0088
|
mp-539
|
Ga2S3
|
data_[Ga8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.2301]
_cell_length_b [6.4552]
_cell_length_c [7.0534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ga2S3]
_chemical_formula_sum '[Ga8 S12]'
_cell_volume [438.2122]
_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 0.2971 0.4337 0.8804 1
Ga Ga1 4 0.4559 0.0969 0.3709 1
S S2 4 0.1601 0.4114 0.4972 1
S S3 4 0.3265 0.0870 0.9881 1
S S4 4 0.4994 0.4104 0.5144 1
]
|
5.146
|
0.155
|
mp-6057
|
TlSnPS4
|
data_[Tl4Sn4P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.2281]
_cell_length_b [8.9583]
_cell_length_c [6.7984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TlSnPS4]
_chemical_formula_sum '[Tl4 Sn4 P4 S16]'
_cell_volume [744.7254]
_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 0.1099 0.3679 0.4976 1
Sn Sn1 4 0.1294 0.8854 0.5471 1
P P2 4 0.1549 0.1312 0.9765 1
S S3 4 0.0427 0.3033 0.9933 1
S S4 4 0.0703 0.9314 0.9513 1
S S5 4 0.2437 0.6562 0.2413 1
S S6 4 0.2486 0.6334 0.7242 1
]
|
11.271
|
0.3396
|
mp-551826
|
NbTlBr4O
|
data_[Nb2Tl2Br8O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.9307]
_cell_length_b [4.0830]
_cell_length_c [7.8405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9969]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NbTlBr4O]
_chemical_formula_sum '[Nb2 Tl2 Br8 O2]'
_cell_volume [426.4739]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.5568 0.5000 1
Tl Tl1 2 0.0000 0.0003 0.0000 1
Br Br2 4 0.1340 0.4865 0.3354 1
Br Br3 4 0.1385 0.4869 0.7999 1
O O4 2 0.0000 0.9952 0.5000 1
]
|
14.258
|
0.4296
|
mp-29301
|
Ba4Ga2S7
|
data_[Ba8Ga4S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.0984]
_cell_length_b [7.1835]
_cell_length_c [11.9375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba4Ga2S7]
_chemical_formula_sum '[Ba8 Ga4 S14]'
_cell_volume [737.9736]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0092 0.2500 0.3871 1
Ba Ba1 2 0.0769 0.2500 0.9332 1
Ba Ba2 2 0.3702 0.7500 0.3914 1
Ba Ba3 2 0.4687 0.7500 0.8181 1
Ga Ga4 2 0.2677 0.2500 0.6877 1
Ga Ga5 2 0.3127 0.7500 0.0808 1
S S6 4 0.2419 0.0022 0.1655 1
S S7 4 0.3139 0.0005 0.5889 1
S S8 2 0.0105 0.2500 0.6577 1
S S9 2 0.1643 0.7500 0.8886 1
S S10 2 0.4181 0.2500 0.8878 1
]
|
0.689
|
0.0208
|
mp-15219
|
Rb2VCuS4
|
data_[Rb16V8Cu8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.4317]
_cell_length_b [13.4058]
_cell_length_c [23.5794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Rb2VCuS4]
_chemical_formula_sum '[Rb16 V8 Cu8 S32]'
_cell_volume [1716.9602]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 16 0.0000 0.0000 0.3220 1
V V1 8 0.0000 0.0000 0.5000 1
Cu Cu2 8 0.0000 0.0000 0.0000 1
S S3 32 0.0183 0.1563 0.8027 1
]
|
16.071
|
0.4842
|
mp-19207
|
Sr2CoWO6
|
data_[Sr4Co2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7227]
_cell_length_b [5.6798]
_cell_length_c [9.8346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2CoWO6]
_chemical_formula_sum '[Sr4 Co2 W2 O12]'
_cell_volume [259.7266]
_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 0.2532 0.5128 0.2511 1
Co Co1 2 0.5000 0.0000 0.5000 1
W W2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1880 0.5076 0.7415 1
O O4 4 0.2485 0.2395 0.5289 1
O O5 4 0.2856 0.7214 0.5269 1
]
|
1.151
|
0.0347
|
mp-559470
|
AgPbBrO
|
data_[Ag2Pb2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0272]
_cell_length_b [4.0272]
_cell_length_c [14.2419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [AgPbBrO]
_chemical_formula_sum '[Ag2 Pb2 Br2 O2]'
_cell_volume [230.9773]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0000 0.5000 0.5922 1
Pb Pb1 2 0.0000 0.5000 0.0847 1
Br Br2 2 0.0000 0.5000 0.3858 1
O O3 2 0.0000 0.0000 0.0000 1
]
|
25.434
|
0.7663
|
mp-29455
|
Ga4GeO8
|
data_[Ga8Ge2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2441]
_cell_length_b [3.0104]
_cell_length_c [9.4187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ga4GeO8]
_chemical_formula_sum '[Ga8 Ge2 O16]'
_cell_volume [283.9938]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0372 0.5000 0.7170 1
Ga Ga1 4 0.2417 0.0000 0.6395 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
O O3 4 0.0590 0.5000 0.9279 1
O O4 4 0.1106 0.0000 0.6949 1
O O5 4 0.1460 0.5000 0.4626 1
O O6 4 0.1599 0.0000 0.2152 1
]
|
0.053
|
0.0016
|
mp-551816
|
YBi2IO4
|
data_[Y1Bi2I1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9521]
_cell_length_b [3.9521]
_cell_length_c [9.6890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YBi2IO4]
_chemical_formula_sum '[Y1 Bi2 I1 O4]'
_cell_volume [151.3342]
_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
[
Y Y0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2575 1
I I2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1431 1
]
|
7.546
|
0.2273
|
mp-27532
|
Si(PbSe2)2
|
data_[Si4Pb8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6902]
_cell_length_b [7.2862]
_cell_length_c [13.8495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0331]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Si(PbSe2)2]
_chemical_formula_sum '[Si4 Pb8 Se16]'
_cell_volume [833.8594]
_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
[
Si Si0 4 0.2025 0.7471 0.6443 1
Pb Pb1 4 0.0557 0.6470 0.8732 1
Pb Pb2 4 0.4435 0.1409 0.6376 1
Se Se3 4 0.0656 0.2346 0.4447 1
Se Se4 4 0.2536 0.0189 0.2343 1
Se Se5 4 0.2686 0.5231 0.2618 1
Se Se6 4 0.3650 0.7249 0.0431 1
]
|
11.117
|
0.3349
|
mp-3163
|
BaSnO3
|
data_[Ba1Sn1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1435]
_cell_length_b [4.1435]
_cell_length_c [4.1435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaSnO3]
_chemical_formula_sum '[Ba1 Sn1 O3]'
_cell_volume [71.1363]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.5000 1
Sn Sn1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
]
|
7.779
|
0.2344
|
mp-540625
|
GeSe2
|
data_[Ge16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1081]
_cell_length_b [17.1017]
_cell_length_c [12.2454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0796]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GeSe2]
_chemical_formula_sum '[Ge16 Se32]'
_cell_volume [1488.2818]
_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
[
Ge Ge0 4 0.1576 0.6511 0.2762 1
Ge Ge1 4 0.1669 0.0001 0.2949 1
Ge Ge2 4 0.3361 0.6550 0.7195 1
Ge Ge3 4 0.3404 0.1888 0.2253 1
Se Se4 4 0.0925 0.1626 0.0993 1
Se Se5 4 0.1510 0.7447 0.1349 1
Se Se6 4 0.1608 0.5252 0.1951 1
Se Se7 4 0.2280 0.6164 0.8940 1
Se Se8 4 0.2776 0.5379 0.6204 1
Se Se9 4 0.3371 0.1812 0.7921 1
Se Se10 4 0.3453 0.1034 0.3768 1
Se Se11 4 0.4114 0.6720 0.3999 1
]
|
12.74
|
0.3838
|
mp-10159
|
K3Sb
|
data_[K12Sb4]
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
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4551]
_cell_length_b [8.4551]
_cell_length_c [8.4551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3Sb]
_chemical_formula_sum '[K12 Sb4]'
_cell_volume [604.4505]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
]
|
30.718
|
0.9255
|
mp-1189464
|
ZrTl2PbSe4
|
data_[Zr4Tl8Pb4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.0999]
_cell_length_b [8.6172]
_cell_length_c [7.1764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrTl2PbSe4]
_chemical_formula_sum '[Zr4 Tl8 Pb4 Se16]'
_cell_volume [942.1749]
_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
[
Zr Zr0 4 0.0000 0.1248 0.2500 1
Tl Tl1 8 0.2483 0.3741 0.2306 1
Pb Pb2 4 0.0000 0.3767 0.7500 1
Se Se3 8 0.0991 0.1038 0.0034 1
Se Se4 8 0.1081 0.3438 0.4667 1
]
|
18.377
|
0.5537
|
mp-1022
|
K2S
|
data_[K8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4139]
_cell_length_b [7.4139]
_cell_length_c [7.4139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2S]
_chemical_formula_sum '[K8 S4]'
_cell_volume [407.5083]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
S S1 4 0.0000 0.0000 0.0000 1
]
|
1.404
|
0.0423
|
mp-555526
|
RbAg(NO3)2
|
data_[Rb4Ag4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5345]
_cell_length_b [5.1331]
_cell_length_c [14.6461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbAg(NO3)2]
_chemical_formula_sum '[Rb4 Ag4 N8 O24]'
_cell_volume [635.0681]
_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 0.2663 0.0472 0.0617 1
Ag Ag1 4 0.1925 0.5708 0.2795 1
N N2 4 0.0595 0.0311 0.3952 1
N N3 4 0.4313 0.1331 0.3334 1
O O4 4 0.0099 0.1364 0.6631 1
O O5 4 0.0162 0.2335 0.8888 1
O O6 4 0.1688 0.5432 0.9562 1
O O7 4 0.3235 0.0326 0.2759 1
O O8 4 0.4084 0.1392 0.8668 1
O O9 4 0.4393 0.5202 0.1413 1
]
|
0.0
|
0.0
|
mp-8098
|
InGaO3
|
data_[In2Ga2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3296]
_cell_length_b [3.3296]
_cell_length_c [12.0661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [InGaO3]
_chemical_formula_sum '[In2 Ga2 O6]'
_cell_volume [115.8466]
_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 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.4126 1
O O3 2 0.0000 0.0000 0.2500 1
]
|
2.058
|
0.062
|
mp-27215
|
CrI2
|
data_[Cr2I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8709]
_cell_length_b [3.9470]
_cell_length_c [8.0964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrI2]
_chemical_formula_sum '[Cr2 I4]'
_cell_volume [227.2149]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.0000 1
I I1 4 0.2236 0.5000 0.2233 1
]
|
24.689
|
0.7438
|
mp-365
|
MgB4
|
data_[Mg4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4695]
_cell_length_b [4.3782]
_cell_length_c [7.4130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgB4]
_chemical_formula_sum '[Mg4 B16]'
_cell_volume [177.5126]
_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 0.0462 0.2500 0.1391 1
B B1 8 0.1331 0.0580 0.4372 1
B B2 4 0.0531 0.2500 0.6474 1
B B3 4 0.2216 0.2500 0.8473 1
]
|
15.203
|
0.458
|
mp-29531
|
CsBi3S5
|
data_[Cs4Bi12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2287]
_cell_length_b [4.0872]
_cell_length_c [21.3091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsBi3S5]
_chemical_formula_sum '[Cs4 Bi12 S20]'
_cell_volume [1065.0432]
_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 0.0043 0.7500 0.1115 1
Bi Bi1 4 0.1291 0.7500 0.6465 1
Bi Bi2 4 0.1466 0.7500 0.3082 1
Bi Bi3 4 0.1648 0.2500 0.4743 1
S S4 4 0.0114 0.7500 0.4168 1
S S5 4 0.0142 0.2500 0.2592 1
S S6 4 0.2197 0.2500 0.0275 1
S S7 4 0.2267 0.7500 0.8683 1
S S8 4 0.2492 0.2500 0.6923 1
]
|
20.204
|
0.6087
|
mp-1191678
|
K3NaMnCl6
|
data_[K18Na6Mn6Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.8775
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.1880]
_cell_length_b [12.1880]
_cell_length_c [14.0672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K3NaMnCl6]
_chemical_formula_sum '[K18 Na6 Mn6 Cl36]'
_cell_volume [1809.6806]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 18 0.0000 0.3775 0.7500 1
Na Na1 6 0.0000 0.0000 0.2500 1
Mn Mn2 6 0.0000 0.0000 0.0000 1
Cl Cl3 36 0.0272 0.1805 0.8914 1
]
|
0.0
|
0.0
|
mp-17676
|
Sr2SnS3F2
|
data_[Sr8Sn4S12F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0142]
_cell_length_b [19.0946]
_cell_length_c [6.0347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2SnS3F2]
_chemical_formula_sum '[Sr8 Sn4 S12 F8]'
_cell_volume [693.0164]
_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 0.2469 0.5737 0.4977 1
Sn Sn1 4 0.1570 0.2500 0.5744 1
S S2 8 0.2435 0.6331 0.9861 1
S S3 4 0.2487 0.2500 0.9764 1
F F4 8 0.0009 0.5002 0.7523 1
]
|
2.967
|
0.0894
|
mp-20546
|
Ba2In2O5
|
data_[Ba8In8O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [16.8067]
_cell_length_b [6.1501]
_cell_length_c [6.0000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ba2In2O5]
_chemical_formula_sum '[Ba8 In8 O20]'
_cell_volume [620.1794]
_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 0.1092 0.5147 0.0202 1
In In1 4 0.0000 0.0000 0.0249 1
In In2 4 0.2500 0.0633 0.9942 1
O O3 8 0.0077 0.2458 0.7712 1
O O4 8 0.1371 0.5512 0.5462 1
O O5 4 0.2500 0.1337 0.6525 1
]
|
6.098
|
0.1837
|
mp-1192922
|
Cs2HgBr4
|
data_[Cs8Hg4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9158]
_cell_length_b [10.3935]
_cell_length_c [16.1732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2HgBr4]
_chemical_formula_sum '[Cs8 Hg4 Br16]'
_cell_volume [1162.1030]
_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 0.1613 0.6155 0.3976 1
Cs Cs1 4 0.4064 0.5141 0.1705 1
Hg Hg2 4 0.1792 0.2209 0.4253 1
Br Br3 4 0.1527 0.5299 0.9109 1
Br Br4 4 0.1715 0.6875 0.6891 1
Br Br5 4 0.3020 0.1717 0.0939 1
Br Br6 4 0.4083 0.1755 0.8666 1
]
|
0.639
|
0.0193
|
mp-7939
|
NaNbSe2
|
data_[Na2Nb2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5745]
_cell_length_b [3.5745]
_cell_length_c [14.8100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaNbSe2]
_chemical_formula_sum '[Na2 Nb2 Se4]'
_cell_volume [163.8764]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Nb Nb1 2 0.0000 0.0000 0.2500 1
Se Se2 4 0.3333 0.6667 0.1388 1
]
|
14.358
|
0.4326
|
mp-17649
|
TlSnF7
|
data_[Tl4Sn4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7646]
_cell_length_b [5.4356]
_cell_length_c [11.9388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlSnF7]
_chemical_formula_sum '[Tl4 Sn4 F28]'
_cell_volume [504.2650]
_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 0.1854 0.7405 0.7645 1
Sn Sn1 4 0.2711 0.2399 0.5428 1
F F2 4 0.0178 0.2427 0.4500 1
F F3 4 0.0407 0.1069 0.2296 1
F F4 4 0.2647 0.0485 0.6826 1
F F5 4 0.2657 0.5763 0.9579 1
F F6 4 0.2823 0.5353 0.6426 1
F F7 4 0.2917 0.0612 0.9128 1
F F8 4 0.4759 0.7090 0.8659 1
]
|
0.377
|
0.0114
|
mp-1104042
|
Sr2Zn2As3
|
data_[Sr8Zn8As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.2837]
_cell_length_b [4.2839]
_cell_length_c [11.9680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3039]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2Zn2As3]
_chemical_formula_sum '[Sr8 Zn8 As12]'
_cell_volume [672.8006]
_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 0.1067 0.5000 0.9504 1
Sr Sr1 4 0.2338 0.5000 0.3368 1
Zn Zn2 4 0.0382 0.0000 0.3135 1
Zn Zn3 4 0.0883 0.5000 0.6502 1
As As4 4 0.0750 0.0000 0.1252 1
As As5 4 0.1088 0.5000 0.4566 1
As As6 4 0.1504 0.0000 0.7947 1
]
|
20.552
|
0.6192
|
mp-555918
|
Hg2SeO3
|
data_[Hg16Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.2739]
_cell_length_b [16.3683]
_cell_length_c [5.0349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Hg2SeO3]
_chemical_formula_sum '[Hg16 Se8 O24]'
_cell_volume [929.1164]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.1130 0.0837 0.5237 1
Hg Hg1 8 0.1131 0.2438 0.0445 1
Se Se2 8 0.1769 0.3939 0.5859 1
O O3 8 0.1918 0.0670 0.9884 1
O O4 8 0.1962 0.3927 0.9260 1
O O5 8 0.1975 0.2912 0.5130 1
]
|
3.128
|
0.0942
|
mp-1047
|
Ca3N2
|
data_[Ca18N12]
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
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.1783]
_cell_length_b [6.1783]
_cell_length_c [16.5700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca3N2]
_chemical_formula_sum '[Ca18 N12]'
_cell_volume [547.7650]
_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
[
Ca Ca0 18 0.0000 0.2993 0.7500 1
N N1 12 0.0000 0.0000 0.1463 1
]
|
21.096
|
0.6356
|
mp-1105212
|
Rb2AgPS4
|
data_[Rb4Ag2P2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7244]
_cell_length_b [7.0363]
_cell_length_c [11.1474]
_cell_angle_alpha [95.6205]
_cell_angle_beta [106.9883]
_cell_angle_gamma [111.1339]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2AgPS4]
_chemical_formula_sum '[Rb4 Ag2 P2 S8]'
_cell_volume [458.1123]
_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 0.1506 0.2713 0.8995 1
Rb Rb1 2 0.4408 0.9780 0.6878 1
Ag Ag2 2 0.2205 0.4127 0.5832 1
P P3 2 0.1335 0.3572 0.2675 1
S S4 2 0.1246 0.1391 0.3789 1
S S5 2 0.1468 0.7680 0.8973 1
S S6 2 0.1489 0.6252 0.3738 1
S S7 2 0.4270 0.4403 0.2203 1
]
|
1.131
|
0.0341
|
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