Material ID
string | Reduced Formula
string | CIF
string | SLME
string | norm_SLME
string |
|---|---|---|---|---|
mp-2951
|
CdGeO3
|
data_[Cd8Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [10.2266]
_cell_length_b [9.6943]
_cell_length_c [5.3998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdGeO3]
_chemical_formula_sum '[Cd8 Ge8 O24]'
_cell_volume [523.8069]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0957 0.2500 1
Cd Cd1 4 0.0000 0.2894 0.7500 1
Ge Ge2 8 0.2044 0.4104 0.2749 1
O O3 8 0.1218 0.0934 0.6533 1
O O4 8 0.1249 0.2665 0.1306 1
O O5 8 0.1466 0.4472 0.5627 1
]
|
1.371
|
0.0413
|
mp-570679
|
TaI5
|
data_[Ta8I40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.4671]
_cell_length_b [20.4935]
_cell_length_c [6.8311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TaI5]
_chemical_formula_sum '[Ta8 I40]'
_cell_volume [2025.2807]
_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
[
Ta Ta0 8 0.1260 0.1401 0.4983 1
I I1 8 0.0266 0.6508 0.2718 1
I I2 8 0.0439 0.0587 0.2527 1
I I3 8 0.2076 0.0585 0.7446 1
I I4 8 0.2212 0.6508 0.7693 1
I I5 4 0.0505 0.2500 0.2740 1
I I6 4 0.2017 0.2500 0.7234 1
]
|
22.51
|
0.6782
|
mp-1105091
|
CoBiAsO5
|
data_[Co2Bi2As2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3780]
_cell_length_b [6.8921]
_cell_length_c [6.9596]
_cell_angle_alpha [111.1183]
_cell_angle_beta [107.2397]
_cell_angle_gamma [96.3698]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoBiAsO5]
_chemical_formula_sum '[Co2 Bi2 As2 O10]'
_cell_volume [222.8581]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.3312 0.3645 0.7325 1
Bi Bi1 2 0.0989 0.7620 0.0340 1
As As2 2 0.3450 0.8127 0.6108 1
O O3 2 0.0847 0.7758 0.3738 1
O O4 2 0.2313 0.6533 0.7260 1
O O5 2 0.2694 0.4977 0.0465 1
O O6 2 0.3677 0.2436 0.4288 1
O O7 2 0.4248 0.0818 0.7946 1
]
|
0.265
|
0.008
|
mp-3342
|
ZnPS3
|
data_[Zn4P4S12]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0108]
_cell_length_b [10.4102]
_cell_length_c [7.4926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZnPS3]
_chemical_formula_sum '[Zn4 P4 S12]'
_cell_volume [452.0761]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.3330 0.0000 1
P P1 4 0.0507 0.0000 0.1530 1
S S2 8 0.2384 0.1645 0.2238 1
S S3 4 0.2450 0.5000 0.2236 1
]
|
1.316
|
0.0396
|
mp-7456
|
SnF2
|
data_[Sn4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.9017]
_cell_length_b [5.1635]
_cell_length_c [8.4276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SnF2]
_chemical_formula_sum '[Sn4 F8]'
_cell_volume [213.3016]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.2351 0.9946 0.1229 1
F F1 4 0.0349 0.3766 0.0359 1
F F2 4 0.1010 0.7462 0.7895 1
]
|
0.0
|
0.0
|
mp-1079080
|
CsCd4As3
|
data_[Cs1Cd4As3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5422]
_cell_length_b [4.5422]
_cell_length_c [10.9479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsCd4As3]
_chemical_formula_sum '[Cs1 Cd4 As3]'
_cell_volume [225.8687]
_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 0.5000 1
Cd Cd1 4 0.0000 0.5000 0.1612 1
As As2 2 0.5000 0.5000 0.2969 1
As As3 1 0.0000 0.0000 0.0000 1
]
|
24.879
|
0.7495
|
mp-18006
|
Rb2Cu2SnS4
|
data_[Rb8Cu8Sn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.4807]
_cell_length_b [11.7552]
_cell_length_c [13.8580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Rb2Cu2SnS4]
_chemical_formula_sum '[Rb8 Cu8 Sn4 S16]'
_cell_volume [892.8203]
_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 0.2284 0.6243 0.5000 1
Cu Cu1 8 0.0000 0.2745 0.2500 1
Sn Sn2 4 0.0000 0.0000 0.2500 1
S S3 16 0.2296 0.1322 0.1488 1
]
|
24.682
|
0.7436
|
mp-1193021
|
Cs3SnTe3
|
data_[Cs24Sn8Te24]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.7655]
_cell_length_b [14.6315]
_cell_length_c [10.4553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3SnTe3]
_chemical_formula_sum '[Cs24 Sn8 Te24]'
_cell_volume [2698.9959]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0933 0.3078 0.6341 1
Cs Cs1 8 0.2177 0.0258 0.6873 1
Cs Cs2 4 0.0000 0.0868 0.2500 1
Cs Cs3 4 0.0000 0.3949 0.2500 1
Sn Sn4 8 0.1762 0.2582 0.0454 1
Te Te5 8 0.0800 0.1295 0.9245 1
Te Te6 8 0.1185 0.4304 0.9775 1
Te Te7 8 0.1866 0.2339 0.3103 1
]
|
25.985
|
0.7829
|
mp-23614
|
SrNb2Bi2O9
|
data_[Sr4Nb8Bi8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [25.4047]
_cell_length_b [5.6476]
_cell_length_c [5.6885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SrNb2Bi2O9]
_chemical_formula_sum '[Sr4 Nb8 Bi8 O36]'
_cell_volume [816.1610]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2516 0.9834 1
Nb Nb1 8 0.0827 0.2487 0.4753 1
Bi Bi2 8 0.2003 0.2862 0.0656 1
O O3 8 0.0653 0.4758 0.7160 1
O O4 8 0.0863 0.0290 0.1691 1
O O5 8 0.1551 0.3311 0.4379 1
O O6 8 0.2493 0.0216 0.2744 1
O O7 4 0.0000 0.1935 0.4340 1
]
|
0.63
|
0.019
|
mp-12326
|
CaZn(GeO3)2
|
data_[Ca4Zn4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
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 [10.3180]
_cell_length_b [9.1114]
_cell_length_c [5.5130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaZn(GeO3)2]
_chemical_formula_sum '[Ca4 Zn4 Ge8 O24]'
_cell_volume [499.4256]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.3031 0.2500 1
Zn Zn1 4 0.0000 0.0934 0.7500 1
Ge Ge2 8 0.2157 0.4019 0.7745 1
O O3 8 0.1085 0.0927 0.1342 1
O O4 8 0.1362 0.2394 0.6548 1
O O5 8 0.1415 0.4701 0.0163 1
]
|
0.003
|
0.0001
|
mp-17123
|
Si2Os
|
data_[Si32Os16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [10.1786]
_cell_length_b [8.1088]
_cell_length_c [8.2229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Si2Os]
_chemical_formula_sum '[Si32 Os16]'
_cell_volume [678.6927]
_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
[
Si Si0 16 0.1270 0.4482 0.2248 1
Si Si1 16 0.1279 0.2227 0.4423 1
Os Os2 8 0.0000 0.1892 0.1829 1
Os Os3 8 0.2159 0.0000 0.0000 1
]
|
13.181
|
0.3971
|
mp-556283
|
Na2TiSi4O11
|
data_[Na8Ti4Si16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [10.8862]
_cell_length_b [10.8862]
_cell_length_c [7.9014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Na2TiSi4O11]
_chemical_formula_sum '[Na8 Ti4 Si16 O44]'
_cell_volume [936.3850]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1339 0.1826 0.5000 1
Ti Ti1 4 0.0000 0.0000 0.2438 1
Si Si2 16 0.0121 0.6915 0.1925 1
O O3 16 0.0495 0.8225 0.2686 1
O O4 16 0.0985 0.3679 0.3097 1
O O5 8 0.0421 0.3039 0.0000 1
O O6 2 0.0000 0.0000 0.0000 1
O O7 2 0.0000 0.0000 0.5000 1
]
|
0.0
|
0.0
|
mp-556605
|
ZrO2
|
data_[Zr4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.2834]
_cell_length_b [5.0747]
_cell_length_c [5.1011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [ZrO2]
_chemical_formula_sum '[Zr4 O8]'
_cell_volume [136.7684]
_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 0.0303 0.7335 0.7491 1
O O1 4 0.1350 0.9326 0.1061 1
O O2 4 0.2299 0.4633 0.5008 1
]
|
0.0
|
0.0
|
mp-23933
|
AlH3
|
data_[Al6H18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.4074]
_cell_length_b [4.4074]
_cell_length_c [11.7106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [AlH3]
_chemical_formula_sum '[Al6 H18]'
_cell_volume [197.0042]
_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 6 0.0000 -0.0000 0.0000 1
H H1 18 0.0000 0.3674 0.2500 1
]
|
0.448
|
0.0135
|
mp-18940
|
Sr2NiMoO6
|
data_[Sr4Ni2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.6125]
_cell_length_b [5.6125]
_cell_length_c [8.0601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sr2NiMoO6]
_chemical_formula_sum '[Sr4 Ni2 Mo2 O12]'
_cell_volume [253.8909]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.2500 1
Ni Ni1 2 0.0000 0.0000 0.5000 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
O O3 8 0.2008 0.7176 0.0000 1
O O4 4 0.0000 0.0000 0.2418 1
]
|
2.108
|
0.0635
|
mp-976401
|
Ge3Rh2Se3
|
data_[Ge36Rh24Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.1249]
_cell_length_b [12.1249]
_cell_length_c [14.9356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ge3Rh2Se3]
_chemical_formula_sum '[Ge36 Rh24 Se36]'
_cell_volume [1901.5606]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 18 0.0105 0.1738 0.8390 1
Ge Ge1 18 0.0588 0.6039 0.1059 1
Rh Rh2 18 0.0010 0.4977 0.2491 1
Rh Rh3 6 0.0000 0.0000 0.2471 1
Se Se4 18 0.0244 0.1868 0.3339 1
Se Se5 18 0.0507 0.5965 0.5965 1
]
|
26.731
|
0.8053
|
mp-18199
|
Sr3TaAs3O
|
data_[Sr12Ta4As12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4538]
_cell_length_b [10.7841]
_cell_length_c [13.0800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr3TaAs3O]
_chemical_formula_sum '[Sr12 Ta4 As12 O4]'
_cell_volume [910.3424]
_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 0.2457 0.0429 0.6281 1
Sr Sr1 4 0.2322 0.7500 0.8713 1
Ta Ta2 4 0.1581 0.7500 0.4516 1
As As3 8 0.2368 0.0485 0.8763 1
As As4 4 0.2363 0.7500 0.6363 1
O O5 4 0.1346 0.2500 0.5545 1
]
|
22.98
|
0.6923
|
mp-696649
|
KH2I3O
|
data_[K2H4I6O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.6907]
_cell_length_b [10.1800]
_cell_length_c [9.7731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3148]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [KH2I3O]
_chemical_formula_sum '[K2 H4 I6 O2]'
_cell_volume [418.3208]
_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 0.0264 0.2364 0.1211 1
H H1 2 0.7140 0.3535 0.3376 1
H H2 2 0.7579 0.2037 0.3739 1
I I3 2 0.3338 0.4547 0.9054 1
I I4 2 0.3660 0.2435 0.7024 1
I I5 2 0.3885 0.0317 0.4992 1
O O6 2 0.6866 0.2671 0.2896 1
]
|
8.511
|
0.2564
|
mp-20431
|
Ca2FeSbO6
|
data_[Ca4Fe2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4865]
_cell_length_b [5.6234]
_cell_length_c [9.5495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2FeSbO6]
_chemical_formula_sum '[Ca4 Fe2 Sb2 O12]'
_cell_volume [241.6410]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2629 0.0503 0.2506 1
Fe Fe1 2 0.5000 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1556 0.0304 0.7479 1
O O4 4 0.2485 0.7070 0.5490 1
O O5 4 0.3429 0.2024 0.5475 1
]
|
0.568
|
0.0171
|
mp-555340
|
AsIF12
|
data_[As4I4F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [9.2572]
_cell_length_b [9.2572]
_cell_length_c [9.2572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [AsIF12]
_chemical_formula_sum '[As4 I4 F48]'
_cell_volume [793.3146]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.0000 0.0000 0.5000 1
I I1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0604 0.1037 0.6456 1
F F3 24 0.0631 0.6179 0.3597 1
]
|
4.973
|
0.1498
|
mp-1202157
|
TlHg6Se4Br5
|
data_[Tl4Hg24Se16Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [14.9254]
_cell_length_b [14.9254]
_cell_length_c [9.0910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [TlHg6Se4Br5]
_chemical_formula_sum '[Tl4 Hg24 Se16 Br20]'
_cell_volume [2025.1763]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.5000 0.2500 1
Hg Hg1 16 0.0394 0.1764 0.2622 1
Hg Hg2 8 0.1363 0.7605 0.0000 1
Se Se3 16 0.1301 0.7959 0.2768 1
Br Br4 8 0.0669 0.3125 0.0000 1
Br Br5 8 0.0699 0.3315 0.5000 1
Br Br6 2 0.0000 0.0000 0.0000 1
Br Br7 2 0.0000 0.0000 0.5000 1
]
|
8.471
|
0.2552
|
mp-554940
|
LiCr3O8
|
data_[Li2Cr6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2541]
_cell_length_b [5.4546]
_cell_length_c [6.1717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCr3O8]
_chemical_formula_sum '[Li2 Cr6 O16]'
_cell_volume [277.8126]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
Cr Cr1 4 0.1426 0.5000 0.2434 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0259 0.2452 0.2306 1
O O4 4 0.2317 0.0000 0.9595 1
O O5 4 0.2430 0.5000 0.4663 1
]
|
0.205
|
0.0062
|
mp-1192582
|
Mg2SiSe4
|
data_[Mg8Si4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.3936]
_cell_length_b [7.8327]
_cell_length_c [6.2559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg2SiSe4]
_chemical_formula_sum '[Mg8 Si4 Se16]'
_cell_volume [656.2997]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.2314 0.2500 0.5041 1
Si Si2 4 0.0890 0.7500 0.5941 1
Se Se3 8 0.1675 0.5215 0.7491 1
Se Se4 4 0.0675 0.2500 0.2570 1
Se Se5 4 0.0924 0.7500 0.2344 1
]
|
2.797
|
0.0843
|
mp-5056
|
Mn2SiS4
|
data_[Mn8Si4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6974]
_cell_length_b [7.4262]
_cell_length_c [5.9359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mn2SiS4]
_chemical_formula_sum '[Mn8 Si4 S16]'
_cell_volume [559.7138]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
Mn Mn1 4 0.2312 0.2500 0.5083 1
Si Si2 4 0.0899 0.7500 0.5924 1
S S3 8 0.1666 0.5242 0.7451 1
S S4 4 0.0649 0.2500 0.2631 1
S S5 4 0.0923 0.7500 0.2378 1
]
|
1.972
|
0.0594
|
mp-18291
|
BaSbTe3
|
data_[Ba8Sb8Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.6886]
_cell_length_b [17.3106]
_cell_length_c [18.2360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaSbTe3]
_chemical_formula_sum '[Ba8 Sb8 Te24]'
_cell_volume [1480.0812]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2330 0.6044 0.4052 1
Ba Ba1 4 0.2367 0.4601 0.1679 1
Sb Sb2 4 0.2125 0.8708 0.0276 1
Sb Sb3 4 0.2147 0.7843 0.8015 1
Te Te4 4 0.1738 0.2121 0.8069 1
Te Te5 4 0.2039 0.7369 0.5613 1
Te Te6 4 0.2141 0.3224 0.5921 1
Te Te7 4 0.2338 0.9332 0.7322 1
Te Te8 4 0.2361 0.3975 0.3696 1
Te Te9 4 0.2490 0.9743 0.4737 1
]
|
23.154
|
0.6976
|
mp-1018656
|
Ca2H3Br
|
data_[Ca2H3Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9029]
_cell_length_b [3.9029]
_cell_length_c [6.8535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca2H3Br]
_chemical_formula_sum '[Ca2 H3 Br1]'
_cell_volume [90.4126]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3333 0.6667 0.8142 1
H H1 2 0.3333 0.6667 0.1495 1
H H2 1 0.0000 0.0000 0.0000 1
Br Br3 1 0.0000 0.0000 0.5000 1
]
|
3.813
|
0.1149
|
mp-583615
|
K3In2As3
|
data_[K24In16As24]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [19.8863]
_cell_length_b [6.8214]
_cell_length_c [14.8838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [K3In2As3]
_chemical_formula_sum '[K24 In16 As24]'
_cell_volume [2019.0241]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.1576 0.2289 0.6756 1
K K1 8 0.0000 0.1518 0.3621 1
In In2 8 0.0834 0.0000 0.0000 1
In In3 8 0.2390 0.0000 0.5000 1
As As4 16 0.1744 0.2256 0.9023 1
As As5 8 0.0000 0.1619 0.1184 1
]
|
27.944
|
0.8419
|
mp-8256
|
ZnPtF6
|
data_[Zn3Pt3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.9562]
_cell_length_b [4.9562]
_cell_length_c [13.7659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnPtF6]
_chemical_formula_sum '[Zn3 Pt3 F18]'
_cell_volume [292.8455]
_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
[
Zn Zn0 3 -0.0000 0.0000 0.5000 1
Pt Pt1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0080 0.6572 0.7491 1
]
|
0.0
|
0.0
|
mp-30459
|
ScNiBi
|
data_[Sc4Ni4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2226]
_cell_length_b [6.2226]
_cell_length_c [6.2226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ScNiBi]
_chemical_formula_sum '[Sc4 Ni4 Bi4]'
_cell_volume [240.9414]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.5000 1
Ni Ni1 4 0.2500 0.2500 0.7500 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
]
|
5.106
|
0.1538
|
mp-1188681
|
InHO2
|
data_[In4H4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [5.4135]
_cell_length_b [5.4135]
_cell_length_c [5.4135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [InHO2]
_chemical_formula_sum '[In4 H4 O8]'
_cell_volume [158.6483]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0096 0.0096 0.0096 1
H H1 4 0.0224 0.5224 0.9776 1
O O2 4 0.1329 0.8671 0.3671 1
O O3 4 0.1354 0.6354 0.8646 1
]
|
2.607
|
0.0785
|
mp-9562
|
LiBeAs
|
data_[Li2Be2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7366]
_cell_length_b [3.7366]
_cell_length_c [6.1651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LiBeAs]
_chemical_formula_sum '[Li2 Be2 As2]'
_cell_volume [86.0771]
_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 0.6531 1
Be Be1 2 0.0000 0.0000 0.0000 1
As As2 2 0.0000 0.5000 0.2235 1
]
|
12.505
|
0.3767
|
mp-23562
|
KIO4
|
data_[K4I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.7323]
_cell_length_b [5.7323]
_cell_length_c [12.4484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [KIO4]
_chemical_formula_sum '[K4 I4 O16]'
_cell_volume [409.0454]
_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 0.0000 0.5000 1
I I1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1339 0.2806 0.3299 1
]
|
0.0
|
0.0
|
mp-1008680
|
TiGePt
|
data_[Ti4Ge4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9483]
_cell_length_b [5.9483]
_cell_length_c [5.9483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiGePt]
_chemical_formula_sum '[Ti4 Ge4 Pt4]'
_cell_volume [210.4691]
_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
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
Ge Ge1 4 0.0000 0.0000 0.5000 1
Pt Pt2 4 0.2500 0.2500 0.2500 1
]
|
7.583
|
0.2285
|
mp-29983
|
Cs6Cl4O
|
data_[Cs36Cl24O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.3379]
_cell_length_b [13.3379]
_cell_length_c [16.7728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs6Cl4O]
_chemical_formula_sum '[Cs36 Cl24 O6]'
_cell_volume [2584.1143]
_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
[
Cs Cs0 36 0.0330 0.1888 0.4006 1
Cl Cl1 18 0.0000 0.3829 0.2500 1
Cl Cl2 6 0.0000 0.0000 0.2500 1
O O3 6 0.0000 0.0000 0.0000 1
]
|
1.901
|
0.0573
|
mp-11772
|
Ba3Ti3(BO6)2
|
data_[Ba3Ti3B2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.8892]
_cell_length_b [8.8892]
_cell_length_c [3.8573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ba3Ti3(BO6)2]
_chemical_formula_sum '[Ba3 Ti3 B2 O12]'
_cell_volume [263.9583]
_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 3 0.0000 0.5957 0.5000 1
Ti Ti1 3 0.0000 0.2346 0.0000 1
B B2 2 0.3333 0.6667 0.0000 1
O O3 6 0.1851 0.5057 0.0000 1
O O4 3 0.0000 0.2636 0.5000 1
O O5 3 0.0000 0.8154 0.0000 1
]
|
0.308
|
0.0093
|
mp-11016
|
RbCd(NO2)3
|
data_[Rb3Cd3N9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8163]
_cell_length_b [7.8163]
_cell_length_c [9.4340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [RbCd(NO2)3]
_chemical_formula_sum '[Rb3 Cd3 N9 O18]'
_cell_volume [499.1457]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.0000 0.4552 1
Cd Cd1 3 0.0000 0.0000 0.9869 1
N N2 9 0.0542 0.5466 0.4784 1
O O3 9 0.0454 0.4425 0.3744 1
O O4 9 0.1050 0.6738 0.8347 1
]
|
0.0
|
0.0
|
mp-5827
|
CaTiO3
|
data_[Ca1Ti1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8895]
_cell_length_b [3.8895]
_cell_length_c [3.8895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CaTiO3]
_chemical_formula_sum '[Ca1 Ti1 O3]'
_cell_volume [58.8399]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.5000 0.5000 0.5000 1
Ti Ti1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
]
|
0.666
|
0.0201
|
mp-567780
|
RbSn2Br5
|
data_[Rb4Sn8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.4724]
_cell_length_b [8.4724]
_cell_length_c [15.0957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [RbSn2Br5]
_chemical_formula_sum '[Rb4 Sn8 Br20]'
_cell_volume [1083.5862]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.2500 1
Sn Sn1 8 0.1815 0.3185 0.5000 1
Br Br2 16 0.1631 0.3369 0.1328 1
Br Br3 4 0.0000 0.0000 0.0000 1
]
|
1.476
|
0.0445
|
mp-19083
|
NaVO3
|
data_[Na8V8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6277]
_cell_length_b [9.3976]
_cell_length_c [5.8913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaVO3]
_chemical_formula_sum '[Na8 V8 O24]'
_cell_volume [553.1821]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0869 0.7500 1
Na Na1 4 0.0000 0.2827 0.2500 1
V V2 8 0.2072 0.4099 0.7314 1
O O3 8 0.1264 0.1006 0.1650 1
O O4 8 0.1429 0.2489 0.6743 1
O O5 8 0.1469 0.4984 0.9465 1
]
|
0.0
|
0.0
|
mp-569531
|
Rb2CuBr3
|
data_[Rb8Cu4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.1537]
_cell_length_b [4.4123]
_cell_length_c [13.6478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2CuBr3]
_chemical_formula_sum '[Rb8 Cu4 Br12]'
_cell_volume [792.0865]
_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 0.0132 0.2500 0.8249 1
Rb Rb1 4 0.1744 0.2500 0.4758 1
Cu Cu2 4 0.2434 0.7500 0.6906 1
Br Br3 4 0.0648 0.7500 0.6384 1
Br Br4 4 0.1381 0.2500 0.0515 1
Br Br5 4 0.2265 0.7500 0.2793 1
]
|
5.574
|
0.1679
|
mp-18527
|
CsMoPO6
|
data_[Cs16Mo16P16O96]
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 [Fddd]
_cell_length_a [11.1982]
_cell_length_b [12.9852]
_cell_length_c [16.3534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [CsMoPO6]
_chemical_formula_sum '[Cs16 Mo16 P16 O96]'
_cell_volume [2377.9679]
_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
[
Cs Cs0 16 0.0572 0.2500 0.7500 1
Mo Mo1 16 0.0000 0.2164 0.0000 1
P P2 16 0.0000 0.0000 0.1302 1
O O3 32 0.0583 0.0855 0.9210 1
O O4 32 0.0627 0.1982 0.5694 1
O O5 32 0.0948 0.0514 0.1880 1
]
|
0.0
|
0.0
|
mp-2340
|
Na2O2
|
data_[Na6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.1354]
_cell_length_b [6.1354]
_cell_length_c [4.4249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Na2O2]
_chemical_formula_sum '[Na6 O6]'
_cell_volume [144.2489]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.3657 0.0000 1
Na Na1 3 0.0000 0.7000 0.5000 1
O O2 4 0.3333 0.6667 0.3256 1
O O3 2 0.0000 0.0000 0.1723 1
]
|
0.0
|
0.0
|
mp-25294
|
VP2O7
|
data_[V2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.8008]
_cell_length_b [7.8883]
_cell_length_c [6.8921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [VP2O7]
_chemical_formula_sum '[V2 P4 O14]'
_cell_volume [250.8303]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.2124 0.5016 0.7267 1
P P1 2 0.2334 0.2336 0.1030 1
P P2 2 0.3928 0.8186 0.5081 1
O O3 2 0.0297 0.6782 0.8296 1
O O4 2 0.1377 0.3360 0.9129 1
O O5 2 0.1565 0.9498 0.4613 1
O O6 2 0.2792 0.6405 0.5137 1
O O7 2 0.4114 0.3279 0.6321 1
O O8 2 0.4123 0.3618 0.2704 1
O O9 2 0.4244 0.0831 0.0909 1
]
|
6.729
|
0.2027
|
mp-696216
|
HS3N
|
data_[H8S24N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4738]
_cell_length_b [13.3506]
_cell_length_c [7.4547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HS3N]
_chemical_formula_sum '[H8 S24 N8]'
_cell_volume [843.3459]
_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
[
H H0 4 0.1433 0.2500 0.8656 1
H H1 4 0.1770 0.7500 0.6488 1
S S2 8 0.0227 0.1387 0.6671 1
S S3 8 0.1259 0.1375 0.2278 1
S S4 8 0.1976 0.0992 0.4834 1
N N5 4 0.0652 0.2500 0.7600 1
N N6 4 0.2027 0.2500 0.1653 1
]
|
0.08
|
0.0024
|
mp-1195442
|
TlH(CO2)2
|
data_[Tl4H4C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4496]
_cell_length_b [6.6406]
_cell_length_c [6.4977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlH(CO2)2]
_chemical_formula_sum '[Tl4 H4 C8 O16]'
_cell_volume [449.0635]
_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 0.1919 0.5450 0.4371 1
H H1 4 0.3015 0.0692 0.4437 1
C C2 4 0.0568 0.0457 0.4448 1
C C3 4 0.4908 0.0840 0.4170 1
O O4 4 0.0314 0.1682 0.2985 1
O O5 4 0.1691 0.5138 0.0137 1
O O6 4 0.3711 0.1441 0.3703 1
O O7 4 0.4179 0.6548 0.1640 1
]
|
0.0
|
0.0
|
mp-5280
|
In2Ge2O7
|
data_[In4Ge4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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/m]
_cell_length_a [6.7016]
_cell_length_b [8.8365]
_cell_length_c [4.9538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In2Ge2O7]
_chemical_formula_sum '[In4 Ge4 O14]'
_cell_volume [286.5038]
_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 4 0.0000 0.3070 0.0000 1
Ge Ge1 4 0.2341 0.0000 0.4072 1
O O2 8 0.2398 0.1656 0.2117 1
O O3 4 0.0903 0.5000 0.2735 1
O O4 2 0.0000 0.0000 0.5000 1
]
|
0.785
|
0.0237
|
mp-9511
|
K2AsAuS4
|
data_[K4As2Au2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6177]
_cell_length_b [6.9328]
_cell_length_c [9.5880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2AsAuS4]
_chemical_formula_sum '[K4 As2 Au2 S8]'
_cell_volume [439.3064]
_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 0.2004 0.2500 0.5348 1
K K1 2 0.4710 0.7500 0.8388 1
As As2 2 0.2737 0.7500 0.2809 1
Au Au3 2 0.0000 0.0000 0.0000 1
S S4 4 0.0927 0.0121 0.2339 1
S S5 2 0.3061 0.7500 0.5040 1
S S6 2 0.4519 0.2500 0.8272 1
]
|
18.636
|
0.5615
|
mp-28890
|
K2CoO2
|
data_[K8Co4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6356]
_cell_length_b [9.5872]
_cell_length_c [7.0527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2CoO2]
_chemical_formula_sum '[K8 Co4 O8]'
_cell_volume [397.4411]
_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 0.2183 0.5858 0.8992 1
K K1 4 0.2461 0.2359 0.1348 1
Co Co2 4 0.3057 0.5668 0.4053 1
O O3 4 0.0479 0.6503 0.2304 1
O O4 4 0.4891 0.5175 0.6960 1
]
|
16.621
|
0.5008
|
mp-27595
|
K2ReF8
|
data_[K8Re4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5870]
_cell_length_b [5.8441]
_cell_length_c [12.4050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2ReF8]
_chemical_formula_sum '[K8 Re4 F32]'
_cell_volume [622.5261]
_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 0.0514 0.2500 0.7888 1
K K1 4 0.1702 0.2500 0.4401 1
Re Re2 4 0.2148 0.2500 0.1220 1
F F3 8 0.1027 0.5473 0.6126 1
F F4 8 0.1290 0.5282 0.0639 1
F F5 8 0.2063 0.0468 0.2483 1
F F6 4 0.0049 0.7500 0.8387 1
F F7 4 0.2333 0.7500 0.4676 1
]
|
0.0
|
0.0
|
mp-6013
|
KTa(CuSe2)2
|
data_[K4Ta4Cu8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [7.8153]
_cell_length_b [19.2687]
_cell_length_c [5.7256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [KTa(CuSe2)2]
_chemical_formula_sum '[K4 Ta4 Cu8 Se16]'
_cell_volume [862.2242]
_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 0.2500 0.1841 0.2633 1
Ta Ta1 4 0.2500 0.3917 0.0002 1
Cu Cu2 4 0.0000 0.0000 0.5160 1
Cu Cu3 4 0.2500 0.3933 0.4999 1
Se Se4 8 0.0047 0.1072 0.7473 1
Se Se5 4 0.2500 0.2899 0.7520 1
Se Se6 4 0.2500 0.4970 0.7536 1
]
|
12.116
|
0.365
|
mp-636368
|
Ga3Fe
|
data_[Ga12Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.1835]
_cell_length_b [6.1835]
_cell_length_c [6.4984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ga3Fe]
_chemical_formula_sum '[Ga12 Fe4]'
_cell_volume [248.4730]
_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 0.1554 0.1554 0.2635 1
Ga Ga1 4 0.0000 0.5000 0.0000 1
Fe Fe2 4 0.1568 0.8432 0.5000 1
]
|
2.877
|
0.0867
|
mp-1193658
|
Y3Te3N
|
data_[Y12Te12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1279]
_cell_length_b [11.9811]
_cell_length_c [8.6592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y3Te3N]
_chemical_formula_sum '[Y12 Te12 N4]'
_cell_volume [798.9635]
_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
[
Y Y0 4 0.1618 0.5878 0.2054 1
Y Y1 4 0.2340 0.2093 0.8473 1
Y Y2 4 0.3979 0.5239 0.6377 1
Te Te3 4 0.0461 0.6936 0.4819 1
Te Te4 4 0.2222 0.0210 0.4126 1
Te Te5 4 0.4919 0.7334 0.3117 1
N N6 4 0.3269 0.0348 0.8769 1
]
|
20.708
|
0.6239
|
mp-560600
|
CsNiPdF5
|
data_[Cs4Ni4Pd4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.6537]
_cell_length_b [7.5886]
_cell_length_c [10.7273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsNiPdF5]
_chemical_formula_sum '[Cs4 Ni4 Pd4 F20]'
_cell_volume [541.6451]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2500 0.3809 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
Pd Pd2 4 0.2500 0.2500 0.7500 1
F F3 16 0.2265 0.0621 0.8800 1
F F4 4 0.0000 0.2500 0.0701 1
]
|
1.319
|
0.0397
|
mp-2715
|
CoAs2
|
data_[Co4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8835]
_cell_length_b [5.8449]
_cell_length_c [5.9351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7916]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoAs2]
_chemical_formula_sum '[Co4 As8]'
_cell_volume [183.7684]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2710 0.5015 0.7844 1
As As1 4 0.1541 0.1331 0.8671 1
As As2 4 0.3433 0.6340 0.1743 1
]
|
0.495
|
0.0149
|
mp-17730
|
K2SnO3
|
data_[K8Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7684]
_cell_length_b [10.3366]
_cell_length_c [7.0332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2SnO3]
_chemical_formula_sum '[K8 Sn4 O12]'
_cell_volume [419.3560]
_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 0.2341 0.0876 0.8872 1
Sn Sn1 4 0.2301 0.7500 0.8405 1
O O2 8 0.0088 0.1203 0.2744 1
O O3 4 0.1562 0.7500 0.1090 1
]
|
0.381
|
0.0115
|
mp-560861
|
Cs2KMnF6
|
data_[Cs4K2Mn2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.8775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.4221]
_cell_length_b [6.4221]
_cell_length_c [9.5058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2KMnF6]
_chemical_formula_sum '[Cs4 K2 Mn2 F12]'
_cell_volume [392.0496]
_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
K K1 2 0.0000 0.0000 0.5000 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
F F3 8 0.2104 0.2104 0.0000 1
F F4 4 0.0000 0.0000 0.2255 1
]
|
0.359
|
0.0108
|
mp-15953
|
P2Rh
|
data_[P8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7614]
_cell_length_b [5.8032]
_cell_length_c [5.8539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2Rh]
_chemical_formula_sum '[P8 Rh4]'
_cell_volume [181.0097]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1602 0.6196 0.3668 1
P P1 4 0.3343 0.1221 0.6873 1
Rh Rh2 4 0.2721 0.0017 0.2898 1
]
|
15.301
|
0.461
|
mp-542737
|
TiZn2O4
|
data_[Ti4Zn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [6.0760]
_cell_length_b [6.0760]
_cell_length_c [8.5156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [TiZn2O4]
_chemical_formula_sum '[Ti4 Zn8 O16]'
_cell_volume [314.3767]
_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
[
Ti Ti0 4 0.2393 0.5000 0.7500 1
Zn Zn1 4 0.0000 0.2449 0.0000 1
Zn Zn2 4 0.2528 0.2528 0.3750 1
O O3 8 0.0261 0.2657 0.7493 1
O O4 8 0.2663 0.4858 0.9820 1
]
|
1.161
|
0.035
|
mp-23444
|
AsCl2F3
|
data_[As4Cl8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [8.6519]
_cell_length_b [8.6519]
_cell_length_c [6.2106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [AsCl2F3]
_chemical_formula_sum '[As4 Cl8 F12]'
_cell_volume [464.8964]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 2 0.0000 0.0000 0.0000 1
As As1 2 0.0000 0.5000 0.3239 1
Cl Cl2 8 0.0369 0.8099 0.8044 1
F F3 8 0.0677 0.6905 0.3263 1
F F4 2 0.0000 0.5000 0.0451 1
F F5 2 0.0000 0.5000 0.6064 1
]
|
0.0
|
0.0
|
mp-19098
|
Ba2CaWO6
|
data_[Ba4Ca2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4290]
_cell_length_b [6.0191]
_cell_length_c [6.0466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2CaWO6]
_chemical_formula_sum '[Ba4 Ca2 W2 O12]'
_cell_volume [309.6071]
_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 0.2497 0.0000 0.7480 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
W W2 2 0.0000 0.5000 0.5000 1
O O3 8 0.0220 0.2699 0.2938 1
O O4 4 0.2287 0.5000 0.7715 1
]
|
0.0
|
0.0
|
mp-570044
|
NbI4
|
data_[Nb8I32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.8047]
_cell_length_b [13.7462]
_cell_length_c [14.4806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NbI4]
_chemical_formula_sum '[Nb8 I32]'
_cell_volume [1553.5575]
_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
[
Nb Nb0 8 0.2126 0.1239 0.6229 1
I I1 8 0.2439 0.2335 0.7782 1
I I2 8 0.2454 0.0132 0.4682 1
I I3 4 0.0000 0.0099 0.2087 1
I I4 4 0.0000 0.2580 0.5376 1
I I5 4 0.0000 0.2612 0.0487 1
I I6 4 0.0000 0.4907 0.1977 1
]
|
14.402
|
0.4339
|
mp-569512
|
SbICl8
|
data_[Sb4I4Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [7.1334]
_cell_length_b [7.1334]
_cell_length_c [24.2668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [SbICl8]
_chemical_formula_sum '[Sb4 I4 Cl32]'
_cell_volume [1234.8286]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0032 0.2328 0.2513 1
I I1 4 0.1429 0.7600 0.3715 1
Cl Cl2 4 0.0498 0.8088 0.9426 1
Cl Cl3 4 0.0658 0.8968 0.5446 1
Cl Cl4 4 0.0825 0.5093 0.2042 1
Cl Cl5 4 0.1787 0.2669 0.9364 1
Cl Cl6 4 0.2202 0.6103 0.8062 1
Cl Cl7 4 0.2239 0.4007 0.5619 1
Cl Cl8 4 0.2406 0.2634 0.3177 1
Cl Cl9 4 0.3053 0.5866 0.4380 1
]
|
6.742
|
0.2031
|
mp-18642
|
Ca(YS2)2
|
data_[Ca4Y8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9951]
_cell_length_b [3.8986]
_cell_length_c [13.1380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca(YS2)2]
_chemical_formula_sum '[Ca4 Y8 S16]'
_cell_volume [665.6043]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1300 0.7500 0.9182 1
Y Y1 4 0.1080 0.2500 0.5835 1
Y Y2 4 0.1462 0.2500 0.2031 1
S S3 4 0.0290 0.7500 0.1178 1
S S4 4 0.0334 0.2500 0.3827 1
S S5 4 0.2178 0.2500 0.7633 1
S S6 4 0.2436 0.7500 0.5256 1
]
|
6.346
|
0.1912
|
mp-571015
|
CuP4Se4I
|
data_[Cu8P32Se32I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.9297]
_cell_length_b [12.8075]
_cell_length_c [12.6090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CuP4Se4I]
_chemical_formula_sum '[Cu8 P32 Se32 I8]'
_cell_volume [2410.9934]
_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
[
Cu Cu0 8 0.0991 0.0000 0.5000 1
P P1 16 0.1090 0.1449 0.2451 1
P P2 16 0.1827 0.0388 0.3546 1
Se Se3 16 0.2029 0.1491 0.0999 1
Se Se4 8 0.0000 0.0297 0.1911 1
Se Se5 8 0.2500 0.0834 0.7500 1
I I6 8 0.0000 0.1702 0.5241 1
]
|
11.365
|
0.3424
|
mp-556541
|
InSb2S4Cl
|
data_[In4Sb8S16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
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 [C2/m]
_cell_length_a [20.2360]
_cell_length_b [3.8922]
_cell_length_c [11.8277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InSb2S4Cl]
_chemical_formula_sum '[In4 Sb8 S16 Cl4]'
_cell_volume [817.4459]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.1635 0.0000 0.4386 1
Sb Sb1 4 0.0491 0.5000 0.7793 1
Sb Sb2 4 0.2031 0.0000 0.0938 1
S S3 4 0.0361 0.0000 0.2207 1
S S4 4 0.0992 0.5000 0.0186 1
S S5 4 0.1821 0.0000 0.8673 1
S S6 4 0.2126 0.5000 0.3488 1
Cl Cl7 4 0.1046 0.5000 0.5251 1
]
|
16.403
|
0.4942
|
mp-28179
|
NaTaCl6
|
data_[Na4Ta4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4610]
_cell_length_b [6.9073]
_cell_length_c [19.2218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaTaCl6]
_chemical_formula_sum '[Na4 Ta4 Cl24]'
_cell_volume [857.4911]
_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 0.2067 0.1910 0.2538 1
Ta Ta1 4 0.2578 0.7158 0.6166 1
Cl Cl2 4 0.0409 0.0365 0.8447 1
Cl Cl3 4 0.0818 0.0033 0.6566 1
Cl Cl4 4 0.1113 0.7460 0.0083 1
Cl Cl5 4 0.3836 0.6812 0.7386 1
Cl Cl6 4 0.4131 0.0753 0.0918 1
Cl Cl7 4 0.4508 0.1040 0.4050 1
]
|
0.002
|
0.0001
|
mp-7352
|
MgCuP
|
data_[Mg4Cu4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4951]
_cell_length_b [3.8239]
_cell_length_c [7.0705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgCuP]
_chemical_formula_sum '[Mg4 Cu4 P4]'
_cell_volume [175.6042]
_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 0.0310 0.2500 0.3184 1
Cu Cu1 4 0.1279 0.2500 0.9377 1
P P2 4 0.2457 0.7500 0.1204 1
]
|
7.336
|
0.221
|
mp-541283
|
InGaBr4
|
data_[In4Ga4Br16]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.9397]
_cell_length_b [7.5067]
_cell_length_c [13.1739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8623]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [InGaBr4]
_chemical_formula_sum '[In4 Ga4 Br16]'
_cell_volume [850.4070]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0000 0.1089 0.2500 1
In In1 2 0.5000 0.4178 0.7500 1
Ga Ga2 4 0.2171 0.2847 0.9530 1
Br Br3 4 0.0510 0.2342 0.6041 1
Br Br4 4 0.2858 0.4299 0.4106 1
Br Br5 4 0.3013 0.2427 0.1371 1
Br Br6 4 0.3420 0.0741 0.8728 1
]
|
0.04
|
0.0012
|
mp-23281
|
SbI3
|
data_[Sb6I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.5502]
_cell_length_b [7.5502]
_cell_length_c [21.3888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [SbI3]
_chemical_formula_sum '[Sb6 I18]'
_cell_volume [1055.9339]
_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 6 0.0000 0.0000 0.1676 1
I I1 18 0.0036 0.3470 0.4171 1
]
|
7.126
|
0.2147
|
mp-28875
|
Hg2P3Cl
|
data_[Hg8P12Cl4]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.9150]
_cell_length_b [8.8940]
_cell_length_c [7.6964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hg2P3Cl]
_chemical_formula_sum '[Hg8 P12 Cl4]'
_cell_volume [536.5273]
_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 0.2254 0.3640 0.1692 1
P P1 8 0.1162 0.0571 0.4728 1
P P2 4 0.0000 0.1936 0.2500 1
Cl Cl3 4 0.0000 0.3721 0.7500 1
]
|
13.946
|
0.4202
|
mp-1103539
|
Cs2CdI4
|
data_[Cs4Cd2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.0330]
_cell_length_b [8.4962]
_cell_length_c [11.0810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cs2CdI4]
_chemical_formula_sum '[Cs4 Cd2 I8]'
_cell_volume [710.1223]
_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 0.1937 0.7500 0.0350 1
Cs Cs1 2 0.3022 0.7500 0.5898 1
Cd Cd2 2 0.1915 0.2500 0.7788 1
I I3 4 0.0359 0.0105 0.2853 1
I I4 2 0.3589 0.2500 0.0486 1
I I5 2 0.4235 0.2500 0.6417 1
]
|
0.093
|
0.0028
|
mp-3136
|
NaNbO3
|
data_[Na1Nb1O3]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0093]
_cell_length_b [4.0093]
_cell_length_c [4.0093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NaNbO3]
_chemical_formula_sum '[Na1 Nb1 O3]'
_cell_volume [64.4491]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.0000 1
Nb Nb1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
1.207
|
0.0364
|
mp-23174
|
ReCl3
|
data_[Re18Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.2920]
_cell_length_b [10.2920]
_cell_length_c [21.6221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ReCl3]
_chemical_formula_sum '[Re18 Cl54]'
_cell_volume [1983.4727]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 18 0.0786 0.1572 0.2769 1
Cl Cl1 18 0.0207 0.5104 0.3882 1
Cl Cl2 18 0.1055 0.2110 0.1749 1
Cl Cl3 18 0.1060 0.2121 0.3848 1
]
|
30.203
|
0.9099
|
mp-22956
|
K2PdCl4
|
data_[K2Pd1Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [7.0576]
_cell_length_b [7.0576]
_cell_length_c [4.0963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [K2PdCl4]
_chemical_formula_sum '[K2 Pd1 Cl4]'
_cell_volume [204.0405]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.5000 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.2322 0.2322 0.0000 1
]
|
0.264
|
0.008
|
mp-558306
|
RbCrClO3
|
data_[Rb4Cr4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2863]
_cell_length_b [7.7648]
_cell_length_c [8.2563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbCrClO3]
_chemical_formula_sum '[Rb4 Cr4 Cl4 O12]'
_cell_volume [531.1783]
_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 0.1851 0.1430 0.6341 1
Cr Cr1 4 0.2222 0.6255 0.6258 1
Cl Cl2 4 0.4453 0.7238 0.1386 1
O O3 4 0.0717 0.7396 0.1128 1
O O4 4 0.2066 0.5092 0.7889 1
O O5 4 0.2262 0.0000 0.9687 1
]
|
0.0
|
0.0
|
mp-30126
|
Ba(BS2)2
|
data_[Ba4B8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.7632]
_cell_length_b [15.8458]
_cell_length_c [6.0647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba(BS2)2]
_chemical_formula_sum '[Ba4 B8 S16]'
_cell_volume [610.2459]
_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 0.0458 0.1538 0.9589 1
B B1 4 0.2334 0.3671 0.8730 1
B B2 4 0.4752 0.0189 0.5596 1
S S3 4 0.0688 0.3653 0.0560 1
S S4 4 0.2287 0.4502 0.6663 1
S S5 4 0.2993 0.0125 0.7471 1
S S6 4 0.4242 0.7151 0.4211 1
]
|
0.185
|
0.0056
|
mp-7049
|
ZrTlCuS3
|
data_[Zr4Tl4Cu4S12]
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
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7411]
_cell_length_b [14.3972]
_cell_length_c [9.8259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrTlCuS3]
_chemical_formula_sum '[Zr4 Tl4 Cu4 S12]'
_cell_volume [529.2311]
_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 0.0000 0.0000 1
Tl Tl1 4 0.0000 0.2545 0.2500 1
Cu Cu2 4 0.0000 0.4643 0.7500 1
S S3 8 0.0000 0.3792 0.5524 1
S S4 4 0.0000 0.0625 0.7500 1
]
|
25.685
|
0.7738
|
mp-559119
|
IN2O4F5
|
data_[I2N4O8F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9942]
_cell_length_b [8.0504]
_cell_length_c [9.9579]
_cell_angle_alpha [110.3774]
_cell_angle_beta [97.7593]
_cell_angle_gamma [90.4475]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [IN2O4F5]
_chemical_formula_sum '[I2 N4 O8 F10]'
_cell_volume [371.2162]
_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
[
I I0 2 0.0332 0.1827 0.8007 1
N N1 2 0.1182 0.2885 0.4863 1
N N2 2 0.4228 0.6117 0.6672 1
O O3 2 0.0631 0.8260 0.5266 1
O O4 2 0.1344 0.3543 0.3896 1
O O5 2 0.2929 0.3402 0.6035 1
O O6 2 0.4689 0.6615 0.7883 1
F F7 2 0.1053 0.7511 0.0246 1
F F8 2 0.1584 0.6169 0.2160 1
F F9 2 0.1896 0.0053 0.8720 1
F F10 2 0.3081 0.9595 0.2684 1
F F11 2 0.3247 0.3468 0.9188 1
]
|
4.161
|
0.1254
|
mp-9870
|
K3Ta3(BO6)2
|
data_[K3Ta3B2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.8887]
_cell_length_b [8.8887]
_cell_length_c [3.9472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [K3Ta3(BO6)2]
_chemical_formula_sum '[K3 Ta3 B2 O12]'
_cell_volume [270.0829]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.4039 0.5000 1
Ta Ta1 3 0.0000 0.7534 0.0000 1
B B2 2 0.3333 0.6667 0.0000 1
O O3 6 0.1886 0.6853 0.0000 1
O O4 3 0.0000 0.1790 0.0000 1
O O5 3 0.0000 0.7369 0.5000 1
]
|
0.001
|
0.0
|
mp-559824
|
Au2Se3O10
|
data_[Au8Se12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
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 [16.9187]
_cell_length_b [6.3214]
_cell_length_c [8.4205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Au2Se3O10]
_chemical_formula_sum '[Au8 Se12 O40]'
_cell_volume [900.5732]
_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
[
Au Au0 8 0.1595 0.4755 0.3168 1
Se Se1 8 0.1614 0.0335 0.6969 1
Se Se2 4 0.0000 0.3572 0.9661 1
O O3 8 0.0789 0.4727 0.4912 1
O O4 8 0.1531 0.1619 0.3377 1
O O5 8 0.1693 0.2145 0.8511 1
O O6 8 0.2399 0.4785 0.1419 1
O O7 4 0.0000 0.1985 0.1168 1
O O8 4 0.0000 0.2641 0.7866 1
]
|
5.993
|
0.1806
|
mp-5461
|
Rb3TaO8
|
data_[Rb6Ta2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.0915]
_cell_length_b [7.0915]
_cell_length_c [7.9919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Rb3TaO8]
_chemical_formula_sum '[Rb6 Ta2 O16]'
_cell_volume [401.9094]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1
Rb Rb1 2 0.0000 0.0000 0.5000 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1354 0.1354 0.8150 1
O O4 8 0.2052 0.2052 0.9820 1
]
|
0.0
|
0.0
|
mp-559676
|
SnS
|
data_[Sn4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0904]
_cell_length_b [11.7962]
_cell_length_c [4.0903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SnS]
_chemical_formula_sum '[Sn4 S4]'
_cell_volume [197.3655]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.1282 0.7500 1
S S1 4 0.0000 0.3461 0.7500 1
]
|
16.402
|
0.4942
|
mp-569066
|
Cs2PdI6
|
data_[Cs8Pd4I24]
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
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5494]
_cell_length_b [11.5494]
_cell_length_c [11.5494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2PdI6]
_chemical_formula_sum '[Cs8 Pd4 I24]'
_cell_volume [1540.5410]
_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
Pd Pd1 4 0.0000 0.0000 0.0000 1
I I2 24 0.0000 0.0000 0.2349 1
]
|
2.863
|
0.0863
|
mp-561641
|
Cs2Sn(AuS2)2
|
data_[Cs16Sn8Au16S32]
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
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.2618]
_cell_length_b [14.8754]
_cell_length_c [25.6867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Cs2Sn(AuS2)2]
_chemical_formula_sum '[Cs16 Sn8 Au16 S32]'
_cell_volume [2392.6280]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 16 0.0000 0.0000 0.1801 1
Sn Sn1 8 0.0000 0.0000 0.0000 1
Au Au2 16 0.0000 0.0000 0.4387 1
S S3 32 0.0413 0.1524 0.3077 1
]
|
2.563
|
0.0772
|
mp-28983
|
Pd(PbBr3)2
|
data_[Pd2Pb4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6757]
_cell_length_b [6.7624]
_cell_length_c [8.3284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pd(PbBr3)2]
_chemical_formula_sum '[Pd2 Pb4 Br12]'
_cell_volume [544.9085]
_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
[
Pd Pd0 2 0.0000 0.0000 0.0000 1
Pb Pb1 4 0.2809 0.5448 0.1211 1
Br Br2 4 0.0601 0.6989 0.8497 1
Br Br3 4 0.2393 0.1200 0.9746 1
Br Br4 4 0.4444 0.6556 0.8314 1
]
|
11.252
|
0.339
|
mp-7449
|
Cs2Se3
|
data_[Cs8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.0217]
_cell_length_b [11.6503]
_cell_length_c [8.3834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2Se3]
_chemical_formula_sum '[Cs8 Se12]'
_cell_volume [783.4644]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0977 0.9572 1
Cs Cs1 4 0.0000 0.4195 0.1800 1
Se Se2 8 0.2356 0.1638 0.3335 1
Se Se3 4 0.0000 0.2078 0.4949 1
]
|
23.65
|
0.7125
|
mp-554238
|
CuBiSCl2
|
data_[Cu4Bi4S4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0597]
_cell_length_b [13.0286]
_cell_length_c [8.4840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CuBiSCl2]
_chemical_formula_sum '[Cu4 Bi4 S4 Cl8]'
_cell_volume [448.7331]
_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 0.0000 0.0000 0.0000 1
Bi Bi1 4 0.0000 0.2977 0.2500 1
S S2 4 0.0000 0.0632 0.7500 1
Cl Cl3 8 0.0000 0.3516 0.5630 1
]
|
21.559
|
0.6495
|
mp-14795
|
K6CoSe4
|
data_[K12Co2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.2170]
_cell_length_b [10.2170]
_cell_length_c [8.0161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6CoSe4]
_chemical_formula_sum '[K12 Co2 Se8]'
_cell_volume [724.6774]
_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 6 0.0563 0.5282 0.8664 1
K K1 6 0.1467 0.2934 0.5434 1
Co Co2 2 0.3333 0.6667 0.2526 1
Se Se3 6 0.1989 0.3979 0.1548 1
Se Se4 2 0.3333 0.6667 0.5633 1
]
|
23.088
|
0.6956
|
mp-1105550
|
NaTi(SiO3)2
|
data_[Na2Ti2Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3146]
_cell_length_b [6.6508]
_cell_length_c [6.6544]
_cell_angle_alpha [83.5469]
_cell_angle_beta [77.8989]
_cell_angle_gamma [77.9594]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaTi(SiO3)2]
_chemical_formula_sum '[Na2 Ti2 Si4 O12]'
_cell_volume [224.3436]
_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 0.2471 0.1948 0.2997 1
Ti Ti1 2 0.2508 0.5894 0.9115 1
Si Si2 2 0.2414 0.1148 0.7988 1
Si Si3 2 0.2586 0.6993 0.3862 1
O O4 2 0.0158 0.1418 0.6545 1
O O5 2 0.1505 0.2946 0.9642 1
O O6 2 0.1956 0.6080 0.6223 1
O O7 2 0.3057 0.8793 0.8924 1
O O8 2 0.3478 0.5340 0.2065 1
O O9 2 0.4845 0.8433 0.3590 1
]
|
12.098
|
0.3645
|
mp-10161
|
KZnSb
|
data_[K1Zn1Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.5167]
_cell_length_b [4.5167]
_cell_length_c [5.3621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [KZnSb]
_chemical_formula_sum '[K1 Zn1 Sb1]'
_cell_volume [94.7343]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
Zn Zn1 1 0.3333 0.6667 0.5000 1
Sb Sb2 1 0.6667 0.3333 0.5000 1
]
|
26.746
|
0.8058
|
mp-8921
|
Cd4P6SN12
|
data_[Cd8P12S2N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.5583]
_cell_length_b [8.5583]
_cell_length_c [8.5583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Cd4P6SN12]
_chemical_formula_sum '[Cd8 P12 S2 N24]'
_cell_volume [626.8567]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 8 0.1681 0.8319 0.8319 1
P P1 12 0.0000 0.2500 0.5000 1
S S2 2 0.0000 0.0000 0.0000 1
N N3 24 0.0699 0.3551 0.6449 1
]
|
0.0
|
0.0
|
mp-4019
|
CaTiO3
|
data_[Ca4Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4628]
_cell_length_b [7.6364]
_cell_length_c [5.3720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaTiO3]
_chemical_formula_sum '[Ca4 Ti4 O12]'
_cell_volume [224.0997]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0424 0.7500 0.9909 1
Ti Ti1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2104 0.0402 0.2097 1
O O3 4 0.0187 0.2500 0.5768 1
]
|
0.73
|
0.022
|
mp-21275
|
Ni(SbO2)2
|
data_[Ni4Sb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [8.3836]
_cell_length_b [8.3836]
_cell_length_c [5.9360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Ni(SbO2)2]
_chemical_formula_sum '[Ni4 Sb8 O16]'
_cell_volume [417.2089]
_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
[
Ni Ni0 4 0.0000 0.5000 0.2500 1
Sb Sb1 8 0.1642 0.8293 0.5000 1
O O2 8 0.0978 0.6386 0.0000 1
O O3 8 0.1755 0.3245 0.2500 1
]
|
4.773
|
0.1438
|
mp-505263
|
VInO4
|
data_[V8In8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3285]
_cell_length_b [9.4452]
_cell_length_c [7.0777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [VInO4]
_chemical_formula_sum '[V8 In8 O32]'
_cell_volume [667.2825]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.2516 0.0000 1
V V1 4 0.2269 0.5000 0.5937 1
In In2 4 0.0000 0.1873 0.5000 1
In In3 4 0.2111 0.0000 0.8692 1
O O4 8 0.0478 0.1549 0.8127 1
O O5 8 0.1332 0.3498 0.1084 1
O O6 8 0.1402 0.3504 0.5249 1
O O7 4 0.1409 0.0000 0.5394 1
O O8 4 0.2063 0.0000 0.1625 1
]
|
0.0
|
0.0
|
mp-22937
|
Na4I2O
|
data_[Na8I4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6410]
_cell_length_b [4.6410]
_cell_length_c [15.8701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Na4I2O]
_chemical_formula_sum '[Na8 I4 O2]'
_cell_volume [341.8307]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.1425 1
Na Na1 4 0.0000 0.5000 0.0000 1
I I2 4 0.0000 0.0000 0.3481 1
O O3 2 0.0000 0.0000 0.0000 1
]
|
1.024
|
0.0309
|
mp-19349
|
NaMn(SiO3)2
|
data_[Na4Mn4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.8775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6607]
_cell_length_b [8.7542]
_cell_length_c [5.4343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaMn(SiO3)2]
_chemical_formula_sum '[Na4 Mn4 Si8 O24]'
_cell_volume [443.2027]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2964 0.7500 1
Mn Mn1 4 0.0000 0.0956 0.2500 1
Si Si2 8 0.2062 0.4124 0.2535 1
O O3 8 0.1179 0.0760 0.6613 1
O O4 8 0.1392 0.2423 0.1965 1
O O5 8 0.1446 0.4933 0.4795 1
]
|
7.513
|
0.2263
|
mp-22978
|
Rb2MnCl4
|
data_[Rb4Mn2Cl8]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0447]
_cell_length_b [5.0447]
_cell_length_c [16.2231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2MnCl4]
_chemical_formula_sum '[Rb4 Mn2 Cl8]'
_cell_volume [412.8560]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.3583 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.1561 1
Cl Cl3 4 0.0000 0.5000 0.0000 1
]
|
0.0
|
0.0
|
mp-8725
|
HfSnS3
|
data_[Hf4Sn4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3832]
_cell_length_b [3.7023]
_cell_length_c [14.1763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfSnS3]
_chemical_formula_sum '[Hf4 Sn4 S12]'
_cell_volume [492.4677]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.1564 0.2500 0.0503 1
Sn Sn1 4 0.0533 0.2500 0.6680 1
S S2 4 0.0154 0.2500 0.8958 1
S S3 4 0.1779 0.2500 0.4965 1
S S4 4 0.2356 0.7500 0.7127 1
]
|
21.104
|
0.6358
|
mp-1080650
|
BaCuSF
|
data_[Ba2Cu2S2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1299]
_cell_length_b [4.1299]
_cell_length_c [9.1065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaCuSF]
_chemical_formula_sum '[Ba2 Cu2 S2 F2]'
_cell_volume [155.3225]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.8199 1
Cu Cu1 2 0.0000 0.0000 0.5000 1
S S2 2 0.0000 0.5000 0.3565 1
F F3 2 0.0000 0.0000 0.0000 1
]
|
10.48
|
0.3157
|
mp-27966
|
Ag2Mo2O7
|
data_[Ag4Mo4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0698]
_cell_length_b [7.4999]
_cell_length_c [7.6714]
_cell_angle_alpha [111.5995]
_cell_angle_beta [92.6179]
_cell_angle_gamma [113.0905]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ag2Mo2O7]
_chemical_formula_sum '[Ag4 Mo4 O14]'
_cell_volume [291.2231]
_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 0.2085 0.2188 0.7276 1
Ag Ag1 2 0.2260 0.7254 0.0429 1
Mo Mo2 2 0.2415 0.7309 0.5443 1
Mo Mo3 2 0.3281 0.3224 0.2476 1
O O4 2 0.0747 0.3774 0.3923 1
O O5 2 0.1384 0.7489 0.3381 1
O O6 2 0.1662 0.0505 0.1637 1
O O7 2 0.2512 0.3900 0.0659 1
O O8 2 0.3576 0.6428 0.7689 1
O O9 2 0.3746 0.9935 0.7165 1
O O10 2 0.4937 0.3328 0.5312 1
]
|
4.196
|
0.1264
|
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