Dataset Viewer
Material ID
string | Reduced Formula
string | CIF
string | SLME
string | norm_SLME
string |
|---|---|---|---|---|
mp-560223
|
K2Se(SO3)2
|
data_[K8Se4S8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7369]
_cell_length_b [6.0497]
_cell_length_c [15.7563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Se(SO3)2]
_chemical_formula_sum '[K8 Se4 S8 O24]'
_cell_volume [866.2899]
_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 0.2238 0.2351 0.0319 1
K K1 4 0.4463 0.2211 0.8202 1
Se Se2 4 0.1268 0.6689 0.2970 1
S S3 4 0.1921 0.7398 0.1727 1
S S4 4 0.3394 0.7104 0.9097 1
O O5 4 0.0504 0.7348 0.0972 1
O O6 4 0.2669 0.5440 0.6866 1
O O7 4 0.2915 0.5571 0.1701 1
O O8 4 0.3259 0.0299 0.4182 1
O O9 4 0.3339 0.6653 0.4884 1
O O10 4 0.4608 0.7281 0.3795 1
]
|
0.0
|
0.0
|
mp-30905
|
Ba3(BN2)2
|
data_[Ba12B8N16]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.2833]
_cell_length_b [11.1169]
_cell_length_c [14.8780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ba3(BN2)2]
_chemical_formula_sum '[Ba12 B8 N16]'
_cell_volume [708.4527]
_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 0.0994 0.8120 0.1141 1
Ba Ba1 4 0.1486 0.5375 0.6703 1
Ba Ba2 4 0.2262 0.6549 0.4070 1
B B3 4 0.0936 0.9997 0.4792 1
B B4 4 0.2343 0.8587 0.7384 1
N N5 4 0.0695 0.5998 0.0046 1
N N6 4 0.0926 0.7545 0.7576 1
N N7 4 0.1486 0.0334 0.2162 1
N N8 4 0.2129 0.8893 0.4636 1
]
|
0.541
|
0.0163
|
mp-29116
|
Ta3SeI7
|
data_[Ta6Se2I14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [7.6437]
_cell_length_b [7.6437]
_cell_length_c [14.8359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ta3SeI7]
_chemical_formula_sum '[Ta6 Se2 I14]'
_cell_volume [750.6798]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 6 0.1298 0.2595 0.7502 1
Se Se1 2 0.0000 0.0000 0.3776 1
I I2 6 0.0041 0.5021 0.3544 1
I I3 6 0.1678 0.3356 0.1238 1
I I4 2 0.3333 0.6667 0.6540 1
]
|
28.77
|
0.8668
|
mp-21459
|
InAgS2
|
data_[In4Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.0620]
_cell_length_b [8.2684]
_cell_length_c [6.7521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [InAgS2]
_chemical_formula_sum '[In4 Ag4 S8]'
_cell_volume [394.2622]
_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 0.0766 0.1266 0.6142 1
Ag Ag1 4 0.0866 0.6272 0.6208 1
S S2 4 0.0753 0.1204 0.9820 1
S S3 4 0.0902 0.6271 0.9979 1
]
|
25.996
|
0.7832
|
mp-9437
|
NbFeSb
|
data_[Nb4Fe4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9413]
_cell_length_b [5.9413]
_cell_length_c [5.9413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NbFeSb]
_chemical_formula_sum '[Nb4 Fe4 Sb4]'
_cell_volume [209.7268]
_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
[
Nb Nb0 4 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.2500 0.2500 0.2500 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
]
|
15.341
|
0.4622
|
mp-7437
|
KZnP
|
data_[K2Zn2P2]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0638]
_cell_length_b [4.0638]
_cell_length_c [10.1455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [KZnP]
_chemical_formula_sum '[K2 Zn2 P2]'
_cell_volume [145.0980]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.3333 0.6667 0.7500 1
P P2 2 0.3333 0.6667 0.2500 1
]
|
28.339
|
0.8538
|
mp-757
|
Li3As
|
data_[Li6As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.3415]
_cell_length_b [4.3415]
_cell_length_c [7.7456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Li3As]
_chemical_formula_sum '[Li6 As2]'
_cell_volume [126.4329]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.3333 0.6667 0.5852 1
Li Li1 2 0.0000 0.0000 0.2500 1
As As2 2 0.3333 0.6667 0.2500 1
]
|
6.43
|
0.1937
|
mp-29218
|
Ge3Bi2O9
|
data_[Ge6Bi4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [6.9621]
_cell_length_b [6.9621]
_cell_length_c [9.9272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ge3Bi2O9]
_chemical_formula_sum '[Ge6 Bi4 O18]'
_cell_volume [416.7120]
_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
[
Ge Ge0 6 0.0747 0.7812 0.7500 1
Bi Bi1 4 0.3333 0.6667 0.4703 1
O O2 12 0.0758 0.6473 0.6026 1
O O3 6 0.0663 0.7977 0.2500 1
]
|
0.0
|
0.0
|
mp-1190335
|
BaCdAs2O7
|
data_[Ba2Cd2As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
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 [5.9235]
_cell_length_b [7.4707]
_cell_length_c [7.9011]
_cell_angle_alpha [100.5760]
_cell_angle_beta [90.7232]
_cell_angle_gamma [97.3488]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCdAs2O7]
_chemical_formula_sum '[Ba2 Cd2 As4 O14]'
_cell_volume [340.6479]
_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 0.2980 0.7248 0.0696 1
Cd Cd1 2 0.3125 0.8364 0.6031 1
As As2 2 0.1866 0.2238 0.1870 1
As As3 2 0.2107 0.3308 0.6002 1
O O4 2 0.0592 0.7710 0.3761 1
O O5 2 0.0770 0.9008 0.8248 1
O O6 2 0.2142 0.3547 0.0321 1
O O7 2 0.2185 0.3852 0.3871 1
O O8 2 0.2849 0.5424 0.7222 1
O O9 2 0.4064 0.0938 0.1821 1
O O10 2 0.4099 0.1811 0.6093 1
]
|
0.0
|
0.0
|
mp-631621
|
VBi(PbO3)2
|
data_[V4Bi4Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3903]
_cell_length_b [5.8023]
_cell_length_c [10.0911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VBi(PbO3)2]
_chemical_formula_sum '[V4 Bi4 Pb8 O24]'
_cell_volume [725.4696]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2073 0.2500 0.4734 1
Bi Bi1 4 0.0894 0.2500 0.9995 1
Pb Pb2 4 0.0986 0.7500 0.2974 1
Pb Pb3 4 0.1257 0.7500 0.7380 1
O O4 8 0.0120 0.5079 0.8639 1
O O5 8 0.2456 0.0124 0.3713 1
O O6 4 0.0739 0.2500 0.5073 1
O O7 4 0.2096 0.7500 0.1107 1
]
|
1.208
|
0.0364
|
mp-1195469
|
BaGeS3
|
data_[Ba8Ge8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.5562]
_cell_length_b [5.8042]
_cell_length_c [13.4896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaGeS3]
_chemical_formula_sum '[Ba8 Ge8 S24]'
_cell_volume [1100.0028]
_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 0.1359 0.7412 0.6056 1
Ba Ba1 4 0.3636 0.2469 0.9697 1
Ge Ge2 4 0.0746 0.1563 0.8069 1
Ge Ge3 4 0.4257 0.6594 0.2337 1
S S4 4 0.0740 0.7376 0.3134 1
S S5 4 0.1002 0.2486 0.9736 1
S S6 4 0.1784 0.2377 0.7447 1
S S7 4 0.3225 0.7426 0.0686 1
S S8 4 0.4007 0.7498 0.3757 1
S S9 4 0.4255 0.2347 0.7391 1
]
|
0.897
|
0.027
|
mp-9854
|
YP5
|
data_[Y2P10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9686]
_cell_length_b [9.4049]
_cell_length_c [5.3591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [YP5]
_chemical_formula_sum '[Y2 P10]'
_cell_volume [244.7059]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0033 0.7500 0.3474 1
P P1 4 0.2889 0.0289 0.4028 1
P P2 4 0.3857 0.0920 0.0458 1
P P3 2 0.2812 0.7500 0.8936 1
]
|
12.494
|
0.3764
|
mp-1078085
|
Cs2PdCl4
|
data_[Cs2Pd1Cl4]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [7.5092]
_cell_length_b [7.5092]
_cell_length_c [4.6735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cs2PdCl4]
_chemical_formula_sum '[Cs2 Pd1 Cl4]'
_cell_volume [263.5320]
_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 2 0.0000 0.5000 0.5000 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.2187 0.2187 0.0000 1
]
|
0.283
|
0.0085
|
mp-18038
|
KBaFeO3
|
data_[K8Ba8Fe8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.9367]
_cell_length_b [11.7263]
_cell_length_c [12.9733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [KBaFeO3]
_chemical_formula_sum '[K8 Ba8 Fe8 O24]'
_cell_volume [903.1471]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.0464 0.1406 1
Ba Ba1 8 0.0000 0.1434 0.5816 1
Fe Fe2 8 0.0000 0.2305 0.3365 1
O O3 8 0.0000 0.0763 0.3765 1
O O4 8 0.0000 0.1712 0.9516 1
O O5 8 0.2500 0.2276 0.7500 1
]
|
0.0
|
0.0
|
mp-504953
|
Na2As4O11
|
data_[Na8As16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0493]
_cell_length_b [8.3055]
_cell_length_c [11.5521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2As4O11]
_chemical_formula_sum '[Na8 As16 O44]'
_cell_volume [847.4750]
_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 0.1385 0.4009 0.4663 1
As As1 8 0.0434 0.0426 0.6177 1
As As2 8 0.2450 0.2890 0.1665 1
O O3 8 0.0809 0.1036 0.4742 1
O O4 8 0.1015 0.1997 0.8989 1
O O5 8 0.1103 0.4199 0.1175 1
O O6 8 0.1835 0.1998 0.6815 1
O O7 8 0.2141 0.0878 0.1412 1
O O8 4 0.0000 0.0398 0.2500 1
]
|
0.041
|
0.0012
|
mp-13992
|
Cs2Pt3S4
|
data_[Cs8Pt12S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.4633]
_cell_length_b [10.9967]
_cell_length_c [13.8789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Cs2Pt3S4]
_chemical_formula_sum '[Cs8 Pt12 S16]'
_cell_volume [986.4479]
_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 0.0000 0.0000 0.3459 1
Pt Pt1 8 0.2500 0.2500 0.0000 1
Pt Pt2 4 0.0000 0.0000 0.0000 1
S S3 16 0.0000 0.1679 0.1059 1
]
|
7.583
|
0.2285
|
mp-22950
|
CsNiCl3
|
data_[Cs2Ni2Cl6]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.2088]
_cell_length_b [7.2088]
_cell_length_c [5.9402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsNiCl3]
_chemical_formula_sum '[Cs2 Ni2 Cl6]'
_cell_volume [267.3323]
_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 0.3333 0.6667 0.7500 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
Cl Cl2 6 0.1521 0.3041 0.2500 1
]
|
14.084
|
0.4243
|
mp-505381
|
NaLi3(H2N)4
|
data_[Na2Li6H16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.1168]
_cell_length_b [5.1168]
_cell_length_c [11.6941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [NaLi3(H2N)4]
_chemical_formula_sum '[Na2 Li6 H16 N8]'
_cell_volume [306.1766]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.7500 1
Li Li1 4 0.0000 0.5000 0.5102 1
Li Li2 2 0.0000 0.0000 0.0000 1
H H3 8 0.0871 0.1678 0.3919 1
H H4 8 0.1080 0.7575 0.1679 1
N N5 8 0.2358 0.7624 0.1000 1
]
|
0.0
|
0.0
|
mp-1079541
|
ZnCu2SnS4
|
data_[Zn2Cu4Sn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.4103]
_cell_length_b [5.4103]
_cell_length_c [10.8224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [ZnCu2SnS4]
_chemical_formula_sum '[Zn2 Cu4 Sn2 S8]'
_cell_volume [316.7861]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.5000 0.2500 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Cu Cu2 2 0.0000 0.5000 0.7500 1
Sn Sn3 2 0.0000 0.0000 0.5000 1
S S4 8 0.2353 0.7578 0.8710 1
]
|
25.206
|
0.7594
|
mp-2815
|
MoS2
|
data_[Mo2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1922]
_cell_length_b [3.1922]
_cell_length_c [13.3783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MoS2]
_chemical_formula_sum '[Mo2 S4]'
_cell_volume [118.0652]
_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
[
Mo Mo0 2 0.3333 0.6667 0.7500 1
S S1 4 0.3333 0.6667 0.1331 1
]
|
14.576
|
0.4391
|
mp-30996
|
RbAuBr4
|
data_[Rb2Au2Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5282]
_cell_length_b [6.2236]
_cell_length_c [10.5102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbAuBr4]
_chemical_formula_sum '[Rb2 Au2 Br8]'
_cell_volume [415.8618]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.5000 0.0000 0.5000 1
Au Au1 2 0.0000 0.0000 0.0000 1
Br Br2 4 0.0418 0.7077 0.1715 1
Br Br3 4 0.3818 0.0147 0.1197 1
]
|
12.578
|
0.3789
|
mp-14285
|
CoP2
|
data_[Co4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5144]
_cell_length_b [5.5196]
_cell_length_c [5.5826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3263]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoP2]
_chemical_formula_sum '[Co4 P8]'
_cell_volume [154.8327]
_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 0.2718 0.0019 0.2878 1
P P1 4 0.1580 0.6262 0.3676 1
P P2 4 0.3394 0.1274 0.6818 1
]
|
10.772
|
0.3245
|
mp-4198
|
Ag3PO4
|
data_[Ag6P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [6.0141]
_cell_length_b [6.0141]
_cell_length_c [6.0141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Ag3PO4]
_chemical_formula_sum '[Ag6 P2 O8]'
_cell_volume [217.5310]
_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 6 0.0000 0.5000 0.2500 1
P P1 2 0.0000 0.0000 0.0000 1
O O2 8 0.1487 0.1487 0.8513 1
]
|
1.999
|
0.0602
|
mp-560582
|
KMoAsO6
|
data_[K4Mo4As4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9422]
_cell_length_b [6.7594]
_cell_length_c [7.1396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KMoAsO6]
_chemical_formula_sum '[K4 Mo4 As4 O24]'
_cell_volume [528.0622]
_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
Mo Mo1 4 0.1600 0.2500 0.0484 1
As As2 4 0.1543 0.7500 0.9574 1
O O3 8 0.1496 0.5440 0.1029 1
O O4 4 0.0279 0.7500 0.8152 1
O O5 4 0.0908 0.2500 0.8285 1
O O6 4 0.1864 0.7500 0.4878 1
O O7 4 0.2052 0.2500 0.3498 1
]
|
0.0
|
0.0
|
mp-556369
|
CdHg2SeO6
|
data_[Cd2Hg4Se2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0229]
_cell_length_b [7.3548]
_cell_length_c [7.6948]
_cell_angle_alpha [74.4297]
_cell_angle_beta [68.5498]
_cell_angle_gamma [64.2940]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdHg2SeO6]
_chemical_formula_sum '[Cd2 Hg4 Se2 O12]'
_cell_volume [330.4429]
_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 2 0.3339 0.1367 0.2122 1
Hg Hg1 2 0.1555 0.3565 0.7906 1
Hg Hg2 2 0.3425 0.6415 0.2080 1
Se Se3 2 0.2025 0.8660 0.6869 1
O O4 2 0.0581 0.0794 0.1695 1
O O5 2 0.1529 0.4771 0.2435 1
O O6 2 0.2214 0.0793 0.5447 1
O O7 2 0.2781 0.6743 0.5701 1
O O8 2 0.3636 0.7939 0.8298 1
O O9 2 0.4497 0.1969 0.8619 1
]
|
2.367
|
0.0713
|
mp-23492
|
Si(Bi3O5)4
|
data_[Si2Bi24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I23]
_cell_length_a [10.1060]
_cell_length_b [10.1060]
_cell_length_c [10.1060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [197]
_chemical_formula_structural [Si(Bi3O5)4]
_chemical_formula_sum '[Si2 Bi24 O40]'
_cell_volume [1032.1524]
_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
[
Si Si0 2 0.0000 0.0000 0.0000 1
Bi Bi1 24 0.0154 0.3184 0.8243 1
O O2 24 0.0120 0.2455 0.3680 1
O O3 8 0.0944 0.9056 0.9056 1
O O4 8 0.1986 0.8014 0.1986 1
]
|
0.366
|
0.011
|
mp-9881
|
KAuSe
|
data_[K4Au4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.5087]
_cell_length_b [8.0714]
_cell_length_c [6.8685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KAuSe]
_chemical_formula_sum '[K4 Au4 Se4]'
_cell_volume [360.8322]
_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 0.3643 0.7500 1
Au Au1 4 0.0000 0.0000 0.0000 1
Se Se2 4 0.0000 0.2140 0.2500 1
]
|
3.673
|
0.1107
|
mp-1189520
|
NaPS3
|
data_[Na4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7397]
_cell_length_b [7.8905]
_cell_length_c [9.1326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaPS3]
_chemical_formula_sum '[Na4 P4 S12]'
_cell_volume [485.6659]
_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 0.2869 0.5136 0.7093 1
P P1 2 0.2126 0.2500 0.3877 1
P P2 2 0.3230 0.2500 0.0766 1
S S3 4 0.2346 0.0515 0.2283 1
S S4 2 0.0512 0.7500 0.5136 1
S S5 2 0.1450 0.2500 0.9036 1
S S6 2 0.3827 0.7500 0.9511 1
S S7 2 0.4502 0.2500 0.5203 1
]
|
3.028
|
0.0912
|
mp-27641
|
CsBr3
|
data_[Cs4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.0564]
_cell_length_b [6.6386]
_cell_length_c [9.6842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsBr3]
_chemical_formula_sum '[Cs4 Br12]'
_cell_volume [646.5269]
_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 0.1847 0.2500 0.4584 1
Br Br1 4 0.0580 0.7500 0.2386 1
Br Br2 4 0.1249 0.2500 0.9369 1
Br Br3 4 0.1763 0.7500 0.6167 1
]
|
1.847
|
0.0556
|
mp-18924
|
Sr3(FeO3)2
|
data_[Sr6Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8918]
_cell_length_b [3.8918]
_cell_length_c [20.0043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr3(FeO3)2]
_chemical_formula_sum '[Sr6 Fe4 O12]'
_cell_volume [302.9869]
_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 0.0000 0.3199 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.0000 0.1012 1
O O3 8 0.0000 0.5000 0.0850 1
O O4 4 0.0000 0.0000 0.1960 1
]
|
0.872
|
0.0263
|
mp-555212
|
Ba2InBrO3
|
data_[Ba4In2Br2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3142]
_cell_length_b [4.3142]
_cell_length_c [15.7332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Ba2InBrO3]
_chemical_formula_sum '[Ba4 In2 Br2 O6]'
_cell_volume [292.8270]
_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 0.6598 1
Ba Ba1 2 0.0000 0.5000 0.9079 1
In In2 2 0.0000 0.5000 0.2065 1
Br Br3 2 0.0000 0.5000 0.4243 1
O O4 4 0.0000 0.0000 0.2300 1
O O5 2 0.0000 0.5000 0.0723 1
]
|
1.497
|
0.0451
|
mp-1204039
|
CsSb
|
data_[Cs16Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.4287]
_cell_length_b [7.4346]
_cell_length_c [14.5176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3617]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsSb]
_chemical_formula_sum '[Cs16 Sb16]'
_cell_volume [1528.7453]
_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 4 0.1323 0.1189 0.1448 1
Cs Cs1 4 0.1458 0.6435 0.9617 1
Cs Cs2 4 0.3423 0.5854 0.3202 1
Cs Cs3 4 0.3897 0.1900 0.5258 1
Sb Sb4 4 0.0692 0.6324 0.1995 1
Sb Sb5 4 0.0901 0.1305 0.8537 1
Sb Sb6 4 0.4105 0.0745 0.2691 1
Sb Sb7 4 0.4302 0.6930 0.6332 1
]
|
31.072
|
0.9361
|
mp-13986
|
Li2PtF6
|
data_[Li4Pt2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pt 2.2800 1.3500 0.8050
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.6094]
_cell_length_b [4.6094]
_cell_length_c [9.0787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Li2PtF6]
_chemical_formula_sum '[Li4 Pt2 F12]'
_cell_volume [192.8920]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.3368 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
F F2 8 0.1943 0.8057 0.1639 1
F F3 4 0.2005 0.7995 0.5000 1
]
|
0.0
|
0.0
|
mp-19390
|
WO3
|
data_[W1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8062]
_cell_length_b [3.8062]
_cell_length_c [3.8062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [WO3]
_chemical_formula_sum '[W1 O3]'
_cell_volume [55.1412]
_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
[
W W0 1 0.0000 0.0000 0.0000 1
O O1 3 0.0000 0.0000 0.5000 1
]
|
1.908
|
0.0575
|
mp-553975
|
K3Na2InO4
|
data_[K12Na8In4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3521]
_cell_length_b [9.8156]
_cell_length_c [12.5497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3Na2InO4]
_chemical_formula_sum '[K12 Na8 In4 O16]'
_cell_volume [741.7594]
_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 0.0709 0.6622 0.3977 1
K K1 4 0.2183 0.0070 0.4820 1
K K2 4 0.4413 0.2453 0.8376 1
Na Na3 4 0.2517 0.1653 0.0075 1
Na Na4 4 0.3151 0.5676 0.2748 1
In In5 4 0.2053 0.6335 0.7291 1
O O6 4 0.0915 0.0818 0.7901 1
O O7 4 0.1047 0.7055 0.0918 1
O O8 4 0.3398 0.0243 0.1824 1
O O9 4 0.4303 0.7126 0.9172 1
]
|
1.473
|
0.0444
|
mp-1361
|
IrSe2
|
data_[Ir8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [21.1580]
_cell_length_b [3.7658]
_cell_length_c [5.9859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [IrSe2]
_chemical_formula_sum '[Ir8 Se16]'
_cell_volume [476.9405]
_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
[
Ir Ir0 4 0.0764 0.2500 0.5699 1
Ir Ir1 4 0.1951 0.7500 0.0584 1
Se Se2 4 0.0089 0.7500 0.7237 1
Se Se3 4 0.1221 0.2500 0.9512 1
Se Se4 4 0.1387 0.7500 0.4278 1
Se Se5 4 0.2382 0.7500 0.6826 1
]
|
11.975
|
0.3608
|
mp-27420
|
NaBiF6
|
data_[Na3Bi3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.2748]
_cell_length_b [5.2748]
_cell_length_c [15.2904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [NaBiF6]
_chemical_formula_sum '[Na3 Bi3 F18]'
_cell_volume [368.4348]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 0.0000 0.5000 1
Bi Bi1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0072 0.3154 0.0768 1
]
|
0.0
|
0.0
|
mp-18751
|
Mn2ZnO4
|
data_[Mn8Zn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.7162]
_cell_length_b [5.7162]
_cell_length_c [9.2628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Mn2ZnO4]
_chemical_formula_sum '[Mn8 Zn4 O16]'
_cell_volume [302.6672]
_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 8 0.0000 0.2500 0.1250 1
Zn Zn1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.2265 0.8796 1
]
|
10.292
|
0.3101
|
mp-1191849
|
Cu2SnSe3
|
data_[Cu16Sn8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.0699]
_cell_length_b [12.2306]
_cell_length_c [13.4587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cu2SnSe3]
_chemical_formula_sum '[Cu16 Sn8 Se24]'
_cell_volume [1146.5702]
_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 4 0.0023 0.0826 0.2586 1
Cu Cu1 4 0.2341 0.0794 0.0085 1
Cu Cu2 4 0.2463 0.4106 0.0080 1
Cu Cu3 4 0.4870 0.2532 0.2565 1
Sn Sn4 4 0.0015 0.4248 0.2504 1
Sn Sn5 4 0.2498 0.2463 0.4992 1
Se Se6 4 0.0422 0.0750 0.4400 1
Se Se7 4 0.0460 0.4305 0.4518 1
Se Se8 4 0.0804 0.2470 0.9391 1
Se Se9 4 0.2959 0.0957 0.1901 1
Se Se10 4 0.2999 0.2601 0.7010 1
Se Se11 4 0.3314 0.4192 0.1896 1
]
|
2.902
|
0.0874
|
mp-1345
|
CaP
|
data_[Ca6P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.6536]
_cell_length_b [7.6536]
_cell_length_c [5.7215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CaP]
_chemical_formula_sum '[Ca6 P6]'
_cell_volume [290.2501]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0000 0.3082 0.0000 1
Ca Ca1 3 0.0000 0.6426 0.5000 1
P P2 4 0.3333 0.6667 0.2004 1
P P3 2 0.0000 0.0000 0.3047 1
]
|
11.63
|
0.3504
|
mp-1189054
|
Sr3(GaAs2)2
|
data_[Sr12Ga8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5621]
_cell_length_b [10.5249]
_cell_length_c [6.8319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr3(GaAs2)2]
_chemical_formula_sum '[Sr12 Ga8 As16]'
_cell_volume [975.1794]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1235 0.1274 0.9649 1
Sr Sr1 4 0.0000 0.4000 0.2500 1
Ga Ga2 8 0.2038 0.3792 0.5834 1
As As3 8 0.1175 0.1755 0.4768 1
As As4 8 0.1566 0.4159 0.9277 1
]
|
27.993
|
0.8434
|
mp-22356
|
In2HgS4
|
data_[In16Hg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.9515]
_cell_length_b [10.9515]
_cell_length_c [10.9515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [In2HgS4]
_chemical_formula_sum '[In16 Hg8 S32]'
_cell_volume [1313.4831]
_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
[
In In0 16 0.1250 0.1250 0.1250 1
Hg Hg1 8 0.0000 0.0000 0.5000 1
S S2 32 0.1149 0.1149 0.8851 1
]
|
21.779
|
0.6562
|
mp-1095289
|
LiCaAs
|
data_[Li4Ca4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2330]
_cell_length_b [4.3142]
_cell_length_c [7.8771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCaAs]
_chemical_formula_sum '[Li4 Ca4 As4]'
_cell_volume [245.8048]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1485 0.2500 0.9304 1
Ca Ca1 4 0.0139 0.2500 0.3019 1
As As2 4 0.2312 0.7500 0.1018 1
]
|
17.537
|
0.5284
|
mp-1200124
|
PPb2IO4
|
data_[P4Pb8I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1428]
_cell_length_b [8.7917]
_cell_length_c [8.6119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PPb2IO4]
_chemical_formula_sum '[P4 Pb8 I4 O16]'
_cell_volume [644.5158]
_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 0.0399 0.0497 0.7316 1
Pb Pb1 4 0.1539 0.7020 0.5458 1
Pb Pb2 4 0.2691 0.1751 0.4743 1
I I3 4 0.4990 0.5629 0.2527 1
O O4 4 0.0836 0.0963 0.9164 1
O O5 4 0.0898 0.6154 0.2267 1
O O6 4 0.1155 0.1650 0.6482 1
O O7 4 0.1407 0.5640 0.8588 1
]
|
0.125
|
0.0038
|
mp-1102214
|
BaCaPb
|
data_[Ba4Ca4Pb4]
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
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9683]
_cell_length_b [5.3567]
_cell_length_c [9.7968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaCaPb]
_chemical_formula_sum '[Ba4 Ca4 Pb4]'
_cell_volume [470.6443]
_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 0.0212 0.2500 0.8179 1
Ca Ca1 4 0.1445 0.2500 0.4289 1
Pb Pb2 4 0.2252 0.7500 0.6080 1
]
|
14.195
|
0.4277
|
mp-4103
|
Sr2Sb2O7
|
data_[Sr8Sb8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4819]
_cell_length_b [10.3985]
_cell_length_c [7.7199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Sr2Sb2O7]
_chemical_formula_sum '[Sr8 Sb8 O28]'
_cell_volume [600.6112]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Sr Sr1 4 0.2500 0.2500 0.7500 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
Sb Sb3 4 0.2500 0.2500 0.2500 1
O O4 16 0.2029 0.1189 0.4306 1
O O5 8 0.0000 0.0912 0.7180 1
O O6 4 0.0000 0.2500 0.1534 1
]
|
1.191
|
0.0359
|
mp-19006
|
MnO
|
data_[Mn4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.4478]
_cell_length_b [4.4478]
_cell_length_c [4.4478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MnO]
_chemical_formula_sum '[Mn4 O4]'
_cell_volume [87.9914]
_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
O O1 4 0.0000 0.0000 0.5000 1
]
|
0.071
|
0.0021
|
mp-1193748
|
Cs3AlTe3
|
data_[Cs12Al4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2103]
_cell_length_b [14.6156]
_cell_length_c [12.0518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4896]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3AlTe3]
_chemical_formula_sum '[Cs12 Al4 Te12]'
_cell_volume [1304.3107]
_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 0.1251 0.1896 0.4118 1
Cs Cs1 4 0.3528 0.5806 0.1120 1
Cs Cs2 4 0.3758 0.6247 0.5147 1
Al Al3 4 0.0672 0.5589 0.6587 1
Te Te4 4 0.1136 0.0578 0.7383 1
Te Te5 4 0.1415 0.1069 0.1111 1
Te Te6 4 0.3504 0.6653 0.8062 1
]
|
4.247
|
0.128
|
mp-1106233
|
KNb(CuS2)2
|
data_[K4Nb4Cu8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [7.4303]
_cell_length_b [18.3749]
_cell_length_c [5.5456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [KNb(CuS2)2]
_chemical_formula_sum '[K4 Nb4 Cu8 S16]'
_cell_volume [757.1478]
_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 0.3176 0.2458 1
Nb Nb1 4 0.2500 0.1130 0.5000 1
Cu Cu2 4 0.0000 0.0000 0.4789 1
Cu Cu3 4 0.2500 0.1087 0.9999 1
S S4 8 0.0024 0.3926 0.7541 1
S S5 4 0.2500 0.0081 0.7371 1
S S6 4 0.2500 0.2120 0.7530 1
]
|
10.073
|
0.3035
|
mp-1079232
|
Cs2HgPdCl6
|
data_[Cs4Hg2Pd2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.6294]
_cell_length_b [7.6294]
_cell_length_c [11.1208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2HgPdCl6]
_chemical_formula_sum '[Cs4 Hg2 Pd2 Cl12]'
_cell_volume [647.3212]
_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
Hg Hg1 2 0.0000 0.0000 0.5000 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
Cl Cl3 8 0.2172 0.2172 0.0000 1
Cl Cl4 4 0.0000 0.0000 0.2874 1
]
|
7.985
|
0.2406
|
mp-27771
|
Nb3Br8
|
data_[Nb18Br48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.1506]
_cell_length_b [7.1506]
_cell_length_c [41.0929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nb3Br8]
_chemical_formula_sum '[Nb18 Br48]'
_cell_volume [1819.6468]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 18 0.0650 0.5325 0.0823 1
Br Br1 18 0.0015 0.5008 0.2081 1
Br Br2 18 0.0050 0.5025 0.6193 1
Br Br3 6 0.0000 0.0000 0.2166 1
Br Br4 6 0.0000 0.0000 0.3670 1
]
|
0.0
|
0.0
|
mp-15220
|
K2VCuSe4
|
data_[K16V8Cu8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.6472]
_cell_length_b [13.5608]
_cell_length_c [23.8806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2VCuSe4]
_chemical_formula_sum '[K16 V8 Cu8 Se32]'
_cell_volume [1828.8026]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.0000 0.0000 0.3200 1
V V1 8 0.0000 0.0000 0.5000 1
Cu Cu2 8 0.0000 0.0000 0.0000 1
Se Se3 32 0.0167 0.1503 0.8063 1
]
|
23.082
|
0.6954
|
mp-23061
|
VClO
|
data_[V2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.3301]
_cell_length_b [3.7627]
_cell_length_c [8.1266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [VClO]
_chemical_formula_sum '[V2 Cl2 O2]'
_cell_volume [101.8270]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.5000 0.8863 1
Cl Cl1 2 0.0000 0.0000 0.3222 1
O O2 2 0.0000 0.0000 0.9578 1
]
|
6.169
|
0.1859
|
mp-7798
|
MgGeN2
|
data_[Mg4Ge4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.5010]
_cell_length_b [6.6089]
_cell_length_c [5.1744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [MgGeN2]
_chemical_formula_sum '[Mg4 Ge4 N8]'
_cell_volume [188.1203]
_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 0.0853 0.6230 0.9997 1
Ge Ge1 4 0.0735 0.1258 0.0076 1
N N2 4 0.0597 0.1067 0.3671 1
N N3 4 0.1007 0.6439 0.4056 1
]
|
0.0
|
0.0
|
mp-28460
|
Br2O
|
data_[Br8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.2690]
_cell_length_b [3.9899]
_cell_length_c [6.9743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Br2O]
_chemical_formula_sum '[Br8 O4]'
_cell_volume [285.7522]
_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
[
Br Br0 4 0.0059 0.8724 0.3195 1
Br Br1 4 0.2212 0.0796 0.5018 1
O O2 4 0.1483 0.3224 0.7006 1
]
|
10.295
|
0.3102
|
mp-22598
|
In2O3
|
data_[In32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.1767]
_cell_length_b [10.1767]
_cell_length_c [10.1767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [In2O3]
_chemical_formula_sum '[In32 O48]'
_cell_volume [1053.9594]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 24 0.0000 0.2500 0.4660 1
In In1 8 0.2500 0.2500 0.2500 1
O O2 48 0.1100 0.1548 0.6179 1
]
|
5.535
|
0.1668
|
mp-27827
|
Rb2TiCl6
|
data_[Rb8Ti4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.9929]
_cell_length_b [9.9929]
_cell_length_c [9.9929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2TiCl6]
_chemical_formula_sum '[Rb8 Ti4 Cl24]'
_cell_volume [997.8645]
_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 0.2500 0.2500 0.2500 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2353 1
]
|
1.324
|
0.0399
|
mp-613910
|
BaNiF6
|
data_[Ba3Ni3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3151]
_cell_length_b [7.3151]
_cell_length_c [6.9754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaNiF6]
_chemical_formula_sum '[Ba3 Ni3 F18]'
_cell_volume [323.2534]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.5000 1
Ni Ni1 3 0.0000 0.0000 0.0000 1
F F2 18 0.1075 0.5537 0.8189 1
]
|
1.866
|
0.0562
|
mp-23536
|
SbI3Cl8
|
data_[Sb1I3Cl8]
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 [P-1]
_cell_length_a [7.1515]
_cell_length_b [7.3246]
_cell_length_c [7.8870]
_cell_angle_alpha [91.0398]
_cell_angle_beta [95.7457]
_cell_angle_gamma [98.9105]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SbI3Cl8]
_chemical_formula_sum '[Sb1 I3 Cl8]'
_cell_volume [405.8659]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 1 0.0000 0.5000 0.5000 1
I I1 2 0.3373 0.2381 0.1636 1
I I2 1 0.0000 0.0000 0.0000 1
Cl Cl3 2 0.1114 0.5266 0.7926 1
Cl Cl4 2 0.1592 0.2282 0.4719 1
Cl Cl5 2 0.2788 0.6983 0.4380 1
Cl Cl6 2 0.4989 0.2438 0.9169 1
]
|
13.224
|
0.3984
|
mp-1188913
|
CsS3
|
data_[Cs4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7467]
_cell_length_b [9.3153]
_cell_length_c [11.6516]
_cell_angle_alpha [84.9346]
_cell_angle_beta [84.6925]
_cell_angle_gamma [89.5998]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsS3]
_chemical_formula_sum '[Cs4 S12]'
_cell_volume [510.9896]
_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 2 0.0444 0.3267 0.9040 1
Cs Cs1 2 0.1069 0.6920 0.6124 1
S S2 2 0.2024 0.0136 0.2100 1
S S3 2 0.3572 0.9644 0.3708 1
S S4 2 0.3688 0.2094 0.6363 1
S S5 2 0.4227 0.6119 0.3296 1
S S6 2 0.4643 0.3475 0.1482 1
S S7 2 0.4858 0.1401 0.1033 1
]
|
7.762
|
0.2339
|
mp-19315
|
Sr2MnWO6
|
data_[Sr4Mn2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.8775
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7466]
_cell_length_b [5.7900]
_cell_length_c [9.9495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2MnWO6]
_chemical_formula_sum '[Sr4 Mn2 W2 O12]'
_cell_volume [270.5045]
_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 0.2447 0.0322 0.2507 1
Mn Mn1 2 0.5000 0.0000 0.0000 1
W W2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1611 0.2298 0.9620 1
O O4 4 0.2349 0.7018 0.9656 1
O O5 4 0.3045 0.0171 0.7355 1
]
|
1.722
|
0.0519
|
mp-1105728
|
Ba(GaP)2
|
data_[Ba4Ga8P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4220]
_cell_length_b [9.7813]
_cell_length_c [7.4947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba(GaP)2]
_chemical_formula_sum '[Ba4 Ga8 P8]'
_cell_volume [491.7333]
_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 0.4177 0.6017 0.2241 1
Ga Ga1 4 0.0604 0.2119 0.6265 1
Ga Ga2 4 0.0604 0.5121 0.7379 1
P P3 4 0.2044 0.6129 0.5310 1
P P4 4 0.2623 0.1789 0.4449 1
]
|
23.098
|
0.6959
|
mp-1191888
|
KAgCO3
|
data_[K8Ag8C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [5.8614]
_cell_length_b [5.9382]
_cell_length_c [20.4778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [KAgCO3]
_chemical_formula_sum '[K8 Ag8 C8 O24]'
_cell_volume [712.7576]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.2500 0.3197 1
Ag Ag1 8 0.2500 0.1330 0.5000 1
C C2 8 0.0000 0.2500 0.1231 1
O O3 16 0.1504 0.3724 0.5917 1
O O4 8 0.0000 0.2500 0.1860 1
]
|
0.879
|
0.0265
|
mp-13032
|
MgS
|
data_[Mg4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.6662]
_cell_length_b [5.6662]
_cell_length_c [5.6662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgS]
_chemical_formula_sum '[Mg4 S4]'
_cell_volume [181.9219]
_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
S S1 4 0.2500 0.2500 0.7500 1
]
|
0.0
|
0.0
|
mp-570520
|
ZrHg3(SeCl3)2
|
data_[Zr2Hg6Se4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7859]
_cell_length_b [7.7323]
_cell_length_c [13.5037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZrHg3(SeCl3)2]
_chemical_formula_sum '[Zr2 Hg6 Se4 Cl12]'
_cell_volume [708.2131]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.5000 0.0000 0.0000 1
Hg Hg1 4 0.0069 0.7056 0.2609 1
Hg Hg2 2 0.0000 0.0000 0.5000 1
Se Se3 4 0.1790 0.0371 0.6690 1
Cl Cl4 4 0.1908 0.1489 0.9418 1
Cl Cl5 4 0.3515 0.5505 0.6641 1
Cl Cl6 4 0.3634 0.7219 0.9344 1
]
|
0.182
|
0.0055
|
mp-9793
|
Ba3BAsO3
|
data_[Ba6B2As2O6]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.5964]
_cell_length_b [5.5964]
_cell_length_c [14.0325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3BAsO3]
_chemical_formula_sum '[Ba6 B2 As2 O6]'
_cell_volume [380.6110]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.3985 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
B B2 2 0.3333 0.6667 0.7500 1
As As3 2 0.0000 0.0000 0.0000 1
O O4 6 0.0446 0.5223 0.7500 1
]
|
9.099
|
0.2741
|
mp-505172
|
NaZrCuSe3
|
data_[Na4Zr4Cu4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5613]
_cell_length_b [3.8494]
_cell_length_c [10.3282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaZrCuSe3]
_chemical_formula_sum '[Na4 Zr4 Cu4 Se12]'
_cell_volume [539.1620]
_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 0.2285 0.2500 0.0444 1
Zr Zr1 4 0.0104 0.2500 0.3218 1
Cu Cu2 4 0.0081 0.7500 0.0910 1
Se Se3 4 0.1037 0.2500 0.5644 1
Se Se4 4 0.1043 0.7500 0.8821 1
Se Se5 4 0.1378 0.7500 0.2516 1
]
|
20.261
|
0.6104
|
mp-29924
|
Nb3Cl5O2
|
data_[Nb12Cl20O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.1528]
_cell_length_b [14.7214]
_cell_length_c [6.7489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Nb3Cl5O2]
_chemical_formula_sum '[Nb12 Cl20 O8]'
_cell_volume [810.0146]
_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
[
Nb Nb0 8 0.2392 0.2398 0.2107 1
Nb Nb1 4 0.0272 0.1352 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.2398 1
Cl Cl3 4 0.1722 0.6114 0.5000 1
Cl Cl4 4 0.2061 0.3582 0.5000 1
Cl Cl5 4 0.2090 0.3728 0.0000 1
Cl Cl6 4 0.2262 0.6301 0.0000 1
O O7 8 0.0099 0.7739 0.2219 1
]
|
25.712
|
0.7746
|
mp-29091
|
Ti(CuS)4
|
data_[Ti2Cu8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.4086]
_cell_length_b [5.4086]
_cell_length_c [10.5480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ti(CuS)4]
_chemical_formula_sum '[Ti2 Cu8 S8]'
_cell_volume [308.5536]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.0000 0.0000 0.2581 1
Cu Cu2 4 0.0000 0.5000 0.0000 1
S S3 8 0.2444 0.2444 0.8745 1
]
|
9.938
|
0.2994
|
mp-19320
|
K2FeO4
|
data_[K8Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6381]
_cell_length_b [5.7906]
_cell_length_c [10.2441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2FeO4]
_chemical_formula_sum '[K8 Fe4 O16]'
_cell_volume [453.0861]
_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 0.0143 0.2500 0.6960 1
K K1 4 0.1602 0.7500 0.9121 1
Fe Fe2 4 0.2302 0.7500 0.5781 1
O O3 8 0.1918 0.0186 0.1507 1
O O4 4 0.0160 0.7500 0.5843 1
O O5 4 0.1994 0.2500 0.9259 1
]
|
3.027
|
0.0912
|
mp-23064
|
Bi2MoO6
|
data_[Bi8Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.5270]
_cell_length_b [16.2980]
_cell_length_c [5.5281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Bi2MoO6]
_chemical_formula_sum '[Bi8 Mo4 O24]'
_cell_volume [497.9734]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0230 0.0772 0.0397 1
Bi Bi1 4 0.0241 0.5773 0.5556 1
Mo Mo2 4 0.0071 0.2496 0.5267 1
O O3 4 0.0773 0.1434 0.4289 1
O O4 4 0.0862 0.6448 0.9470 1
O O5 4 0.1972 0.7736 0.2610 1
O O6 4 0.2240 0.2729 0.1849 1
O O7 4 0.2382 0.9989 0.7585 1
O O8 4 0.2387 0.4988 0.2753 1
]
|
2.497
|
0.0752
|
mp-23543
|
Hg5(BrO2)2
|
data_[Hg20Br8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.2581]
_cell_length_b [12.0227]
_cell_length_c [11.7730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Hg5(BrO2)2]
_chemical_formula_sum '[Hg20 Br8 O16]'
_cell_volume [885.7835]
_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 0.0000 0.3391 0.2500 1
Hg Hg1 8 0.2132 0.1419 0.5000 1
Hg Hg2 4 0.0000 0.0000 0.2500 1
Br Br3 8 0.2284 0.3925 0.5000 1
O O4 16 0.2000 0.1450 0.3220 1
]
|
19.952
|
0.6011
|
mp-556118
|
BaHgO2
|
data_[Ba6Hg6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [6.9817]
_cell_length_b [6.9817]
_cell_length_c [12.6798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [BaHgO2]
_chemical_formula_sum '[Ba6 Hg6 O12]'
_cell_volume [535.2640]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.9675 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Hg Hg2 6 0.1748 0.3497 0.2500 1
O O3 12 0.0373 0.3499 0.1098 1
]
|
0.307
|
0.0092
|
mp-29711
|
Tl2Te3
|
data_[Tl8Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4279]
_cell_length_b [6.6444]
_cell_length_c [8.1230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2968]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2Te3]
_chemical_formula_sum '[Tl8 Te12]'
_cell_volume [695.6126]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.1078 0.3393 0.9491 1
Te Te1 8 0.1809 0.1462 0.5732 1
Te Te2 4 0.0000 0.1421 0.2500 1
]
|
27.593
|
0.8313
|
mp-762
|
PtS2
|
data_[Pt1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5487]
_cell_length_b [3.5487]
_cell_length_c [5.5971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [PtS2]
_chemical_formula_sum '[Pt1 S2]'
_cell_volume [61.0436]
_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
[
Pt Pt0 1 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.2203 1
]
|
21.033
|
0.6337
|
mp-27264
|
NaTiF4
|
data_[Na4Ti4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.0200]
_cell_length_b [5.7425]
_cell_length_c [10.8570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [NaTiF4]
_chemical_formula_sum '[Na4 Ti4 F16]'
_cell_volume [312.9800]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.5000 0.0000 1
Ti Ti1 4 0.0000 0.1576 0.7500 1
F F2 8 0.1762 0.1841 0.5966 1
F F3 8 0.2445 0.4160 0.8152 1
]
|
4.005
|
0.1207
|
mp-1197050
|
Y2ZrS5
|
data_[Y8Zr4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5847]
_cell_length_b [7.7561]
_cell_length_c [7.2634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y2ZrS5]
_chemical_formula_sum '[Y8 Zr4 S20]'
_cell_volume [652.6327]
_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 8 0.1791 0.0025 0.9786 1
Zr Zr1 4 0.0062 0.7500 0.4225 1
S S2 8 0.0944 0.0367 0.3395 1
S S3 4 0.0027 0.7500 0.0512 1
S S4 4 0.1817 0.7500 0.6685 1
S S5 4 0.2082 0.2500 0.6904 1
]
|
15.735
|
0.4741
|
mp-9579
|
AlTlSe2
|
data_[Al4Tl4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.1639]
_cell_length_b [8.1639]
_cell_length_c [6.3826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [AlTlSe2]
_chemical_formula_sum '[Al4 Tl4 Se8]'
_cell_volume [425.3968]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.5000 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.2500 1
Se Se2 8 0.1570 0.3430 0.0000 1
]
|
10.552
|
0.3179
|
mp-562854
|
CsNb2BiO7
|
data_[Cs2Nb4Bi2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [Pmc2_1]
_cell_length_a [11.6625]
_cell_length_b [5.4911]
_cell_length_c [5.5875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CsNb2BiO7]
_chemical_formula_sum '[Cs2 Nb4 Bi2 O14]'
_cell_volume [357.8236]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.5000 0.2572 0.2478 1
Nb Nb1 4 0.2054 0.2461 0.7534 1
Bi Bi2 2 0.0000 0.2753 0.1873 1
O O3 4 0.1565 0.0326 0.4866 1
O O4 4 0.1837 0.4449 0.0744 1
O O5 4 0.3589 0.2217 0.7498 1
O O6 2 0.0000 0.3254 0.7935 1
]
|
0.145
|
0.0044
|
mp-8615
|
NbBO4
|
data_[Nb4B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.2777]
_cell_length_b [6.2777]
_cell_length_c [5.5130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NbBO4]
_chemical_formula_sum '[Nb4 B4 O16]'
_cell_volume [217.2627]
_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
[
Nb Nb0 4 0.0000 0.0000 0.0000 1
B B1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1774 0.3259 1
]
|
0.026
|
0.0008
|
mp-4172
|
Na5GeP3
|
data_[Na20Ge4P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0203]
_cell_length_b [7.3242]
_cell_length_c [15.3397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na5GeP3]
_chemical_formula_sum '[Na20 Ge4 P12]'
_cell_volume [768.6344]
_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 0.0863 0.5170 0.9124 1
Na Na1 4 0.1592 0.6630 0.5811 1
Na Na2 4 0.1670 0.1484 0.2420 1
Na Na3 4 0.2481 0.0327 0.9157 1
Na Na4 4 0.4384 0.5063 0.2580 1
Ge Ge5 4 0.4853 0.6430 0.9134 1
P P6 4 0.1873 0.7363 0.7727 1
P P7 4 0.2372 0.2374 0.0811 1
P P8 4 0.4790 0.6867 0.0665 1
]
|
25.222
|
0.7599
|
mp-1193894
|
Cs3SbS3
|
data_[Cs12Sb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.3791]
_cell_length_b [10.3791]
_cell_length_c [10.3791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Cs3SbS3]
_chemical_formula_sum '[Cs12 Sb4 S12]'
_cell_volume [1118.0887]
_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 0.0582 0.0582 0.0582 1
Cs Cs1 4 0.0606 0.9394 0.4394 1
Cs Cs2 4 0.1785 0.3215 0.6785 1
Sb Sb3 4 0.2243 0.7243 0.7757 1
S S4 12 0.0512 0.2582 0.3416 1
]
|
1.336
|
0.0403
|
mp-10226
|
NaYS2
|
data_[Na3Y3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9755]
_cell_length_b [3.9755]
_cell_length_c [19.8026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaYS2]
_chemical_formula_sum '[Na3 Y3 S6]'
_cell_volume [271.0444]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.0000 1
Y Y1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2429 1
]
|
0.001
|
0.0
|
mp-557401
|
Na6PbO5
|
data_[Na24Pb4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.6171]
_cell_length_b [5.6520]
_cell_length_c [10.9069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na6PbO5]
_chemical_formula_sum '[Na24 Pb4 O20]'
_cell_volume [654.4956]
_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 0.0000 0.1766 0.5596 1
Na Na1 8 0.2019 0.1317 0.7500 1
Na Na2 8 0.2191 0.5000 0.0000 1
Pb Pb3 4 0.0000 0.2925 0.2500 1
O O4 16 0.1398 0.1941 0.1138 1
O O5 4 0.0000 0.3312 0.7500 1
]
|
5.065
|
0.1526
|
mp-5339
|
CsNaTe
|
data_[Cs2Na2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.3193]
_cell_length_b [5.3193]
_cell_length_c [8.6044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [CsNaTe]
_chemical_formula_sum '[Cs2 Na2 Te2]'
_cell_volume [243.4607]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.5000 0.3443 1
Na Na1 2 0.0000 0.0000 0.0000 1
Te Te2 2 0.0000 0.5000 0.8009 1
]
|
6.397
|
0.1927
|
mp-568478
|
Nb6Tl2VCl18
|
data_[Nb18Tl6V3Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.2931]
_cell_length_b [9.2931]
_cell_length_c [25.5490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nb6Tl2VCl18]
_chemical_formula_sum '[Nb18 Tl6 V3 Cl54]'
_cell_volume [1910.8398]
_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
[
Nb Nb0 18 0.0446 0.2015 0.5470 1
Tl Tl1 6 0.0000 0.0000 0.2780 1
V V2 3 0.0000 0.0000 0.0000 1
Cl Cl3 18 0.0266 0.2369 0.9425 1
Cl Cl4 18 0.0485 0.2457 0.1676 1
Cl Cl5 18 0.0514 0.2355 0.3892 1
]
|
21.29
|
0.6414
|
mp-9993
|
Al2CdS4
|
data_[Al16Cd8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.2780]
_cell_length_b [10.2780]
_cell_length_c [10.2780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Al2CdS4]
_chemical_formula_sum '[Al16 Cd8 S32]'
_cell_volume [1085.7250]
_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
[
Al Al0 16 0.1250 0.1250 0.1250 1
Cd Cd1 8 0.0000 0.0000 0.5000 1
S S2 32 0.1105 0.1105 0.8895 1
]
|
0.986
|
0.0297
|
mp-5625
|
Ag2SO4
|
data_[Ag16S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.5394]
_cell_length_b [11.0341]
_cell_length_c [12.4860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ag2SO4]
_chemical_formula_sum '[Ag16 S8 O32]'
_cell_volume [763.1757]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 16 0.0000 0.1998 0.5000 1
S S1 8 0.0000 0.0000 0.0000 1
O O2 32 0.0976 0.1713 0.3186 1
]
|
0.499
|
0.015
|
mp-559951
|
SrTa2Bi2O9
|
data_[Sr4Ta8Bi8O36]
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
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [5.5324]
_cell_length_b [25.0225]
_cell_length_c [5.5477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [SrTa2Bi2O9]
_chemical_formula_sum '[Sr4 Ta8 Bi8 O36]'
_cell_volume [767.9998]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0182 1
Ta Ta1 8 0.0027 0.4157 0.0130 1
Bi Bi2 8 0.0178 0.2999 0.4232 1
O O3 8 0.0308 0.3410 0.0350 1
O O4 8 0.2335 0.4258 0.2888 1
O O5 8 0.2367 0.0781 0.2582 1
O O6 8 0.2408 0.2491 0.7135 1
O O7 4 0.0000 0.0000 0.5249 1
]
|
0.369
|
0.0111
|
mp-1188637
|
Tl5Te2Br
|
data_[Tl20Te8Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.1286]
_cell_length_b [9.1286]
_cell_length_c [13.1585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Tl5Te2Br]
_chemical_formula_sum '[Tl20 Te8 Br4]'
_cell_volume [1096.5242]
_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 16 0.1472 0.3528 0.1515 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
Te Te2 8 0.1571 0.3429 0.5000 1
Br Br3 4 0.0000 0.0000 0.2500 1
]
|
0.15
|
0.0045
|
mp-5966
|
Cd2SnO4
|
data_[Cd4Sn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.6044]
_cell_length_b [9.9755]
_cell_length_c [3.2074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Cd2SnO4]
_chemical_formula_sum '[Cd4 Sn2 O8]'
_cell_volume [179.3169]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0601 0.3235 0.5000 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
O O2 4 0.1343 0.8081 0.0000 1
O O3 4 0.2345 0.0398 0.5000 1
]
|
8.997
|
0.2711
|
mp-1019888
|
KNa2BN2
|
data_[K2Na4B2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2668]
_cell_length_b [4.2668]
_cell_length_c [10.3601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [KNa2BN2]
_chemical_formula_sum '[K2 Na4 B2 N4]'
_cell_volume [188.6121]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.5000 1
Na Na1 4 0.0000 0.5000 0.2500 1
B B2 2 0.0000 0.0000 0.0000 1
N N3 4 0.0000 0.0000 0.1308 1
]
|
0.741
|
0.0223
|
mp-9634
|
Na3AgS2
|
data_[Na12Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.3883]
_cell_length_b [12.5020]
_cell_length_c [6.9083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Na3AgS2]
_chemical_formula_sum '[Na12 Ag4 S8]'
_cell_volume [551.7464]
_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 0.0000 0.2324 0.2500 1
Na Na1 4 0.0000 0.5000 0.2500 1
Ag Ag2 4 0.0000 0.0000 0.0000 1
S S3 8 0.2296 0.3686 0.5000 1
]
|
1.008
|
0.0304
|
mp-19410
|
ZnCr2O4
|
data_[Zn8Cr16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.3441]
_cell_length_b [8.3441]
_cell_length_c [8.3441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ZnCr2O4]
_chemical_formula_sum '[Zn8 Cr16 O32]'
_cell_volume [580.9570]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0000 0.0000 0.0000 1
Cr Cr1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1134 0.1134 0.3866 1
]
|
0.0
|
0.0
|
mp-29590
|
Sn2OF5
|
data_[Sn8O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1877]
_cell_length_b [6.6919]
_cell_length_c [8.3231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5133]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn2OF5]
_chemical_formula_sum '[Sn8 O4 F20]'
_cell_volume [457.9136]
_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 0.0276 0.0000 0.3234 1
Sn Sn1 2 0.0000 0.5000 0.0000 1
Sn Sn2 2 0.0000 0.5000 0.5000 1
O O3 4 0.0000 0.1949 0.5000 1
F F4 8 0.0867 0.2097 0.1991 1
F F5 4 0.1047 0.5000 0.7625 1
F F6 4 0.2024 0.0000 0.8533 1
F F7 4 0.2228 0.5000 0.4982 1
]
|
0.822
|
0.0248
|
mp-754329
|
CdSnO3
|
data_[Cd6Sn6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.4931]
_cell_length_b [5.4931]
_cell_length_c [15.0440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CdSnO3]
_chemical_formula_sum '[Cd6 Sn6 O18]'
_cell_volume [393.1218]
_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
[
Cd Cd0 6 0.0000 0.0000 0.3657 1
Sn Sn1 6 0.0000 0.0000 0.1541 1
O O2 18 0.0203 0.6351 0.4235 1
]
|
4.834
|
0.1456
|
mp-29721
|
B3H5
|
data_[B24H40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.6556]
_cell_length_b [9.3482]
_cell_length_c [8.5967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [B3H5]
_chemical_formula_sum '[B24 H40]'
_cell_volume [615.2296]
_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
[
B B0 8 0.1070 0.0699 0.6753 1
B B1 8 0.1840 0.2077 0.7910 1
B B2 4 0.0000 0.2412 0.6752 1
B B3 4 0.0000 0.3020 0.8669 1
H H4 8 0.1242 0.2329 0.9387 1
H H5 8 0.1725 0.2451 0.2929 1
H H6 8 0.1748 0.0667 0.8175 1
H H7 8 0.2109 0.0235 0.5861 1
H H8 4 0.0000 0.3216 0.5685 1
H H9 4 0.0000 0.4214 0.9126 1
]
|
0.0
|
0.0
|
mp-17743
|
Sr3Sn2O7
|
data_[Sr12Sn8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [20.5792]
_cell_length_b [5.8053]
_cell_length_c [5.7292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sr3Sn2O7]
_chemical_formula_sum '[Sr12 Sn8 O28]'
_cell_volume [684.4626]
_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 0.1868 0.2393 0.7500 1
Sr Sr1 4 0.0000 0.2467 0.7500 1
Sn Sn2 8 0.0984 0.2510 0.2500 1
O O3 8 0.0840 0.0000 0.0000 1
O O4 8 0.1103 0.5000 0.0000 1
O O5 8 0.1969 0.1962 0.2500 1
O O6 4 0.0000 0.3167 0.2500 1
]
|
0.245
|
0.0074
|
mp-430
|
TiO2
|
data_[Ti4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8127]
_cell_length_b [4.8719]
_cell_length_c [5.0410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiO2]
_chemical_formula_sum '[Ti4 O8]'
_cell_volume [116.4513]
_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 0.2774 0.0528 0.2131 1
O O1 4 0.0638 0.1770 0.8516 1
O O2 4 0.4454 0.7424 0.9668 1
]
|
0.546
|
0.0164
|
mp-11008
|
BaPSe3
|
data_[Ba4P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1099]
_cell_length_b [8.0082]
_cell_length_c [12.5370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaPSe3]
_chemical_formula_sum '[Ba4 P4 Se12]'
_cell_volume [594.5640]
_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 0.2920 0.0935 0.7513 1
P P1 4 0.3947 0.6092 0.9401 1
Se Se2 4 0.1766 0.5155 0.7451 1
Se Se3 4 0.2174 0.7018 0.0258 1
Se Se4 4 0.3608 0.2059 0.0389 1
]
|
2.867
|
0.0864
|
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