Dataset Viewer
Reduced Formula
stringlengths 3
14
| CIF
stringlengths 837
1.36k
| Material ID
stringlengths 6
10
| SLME
stringlengths 3
6
| norm_SLME
stringlengths 3
6
|
|---|---|---|---|---|
Sr3TaAs3O
|
data_[Sr12Ta4As12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4538]
_cell_length_b [10.7841]
_cell_length_c [13.0800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr3TaAs3O]
_chemical_formula_sum '[Sr12 Ta4 As12 O4]'
_cell_volume [910.3424]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2457 0.0429 0.6281 1
Sr Sr1 4 0.2322 0.7500 0.8713 1
Ta Ta2 4 0.1581 0.7500 0.4516 1
As As3 8 0.2368 0.0485 0.8763 1
As As4 4 0.2363 0.7500 0.6363 1
O O5 4 0.1346 0.2500 0.5545 1
]
|
mp-18199
|
22.98
|
0.7015
|
TiZn2O4
|
data_[Ti4Zn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [6.0760]
_cell_length_b [6.0760]
_cell_length_c [8.5156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [TiZn2O4]
_chemical_formula_sum '[Ti4 Zn8 O16]'
_cell_volume [314.3767]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.2393 0.5000 0.7500 1
Zn Zn1 4 0.0000 0.2449 0.0000 1
Zn Zn2 4 0.2528 0.2528 0.3750 1
O O3 8 0.0261 0.2657 0.7493 1
O O4 8 0.2663 0.4858 0.9820 1
]
|
mp-542737
|
1.161
|
0.0354
|
Sc4OsCl4
|
data_[Sc16Os4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Os 2.2000 1.3000 0.6730
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4242]
_cell_length_b [11.2959]
_cell_length_c [6.1567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6957]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc4OsCl4]
_chemical_formula_sum '[Sc16 Os4 Cl16]'
_cell_volume [794.4471]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 8 0.0775 0.1819 0.4840 1
Sc Sc1 8 0.1803 0.0772 0.0129 1
Os Os2 4 0.0000 0.0097 0.7500 1
Cl Cl3 8 0.1207 0.3024 0.1020 1
Cl Cl4 8 0.1939 0.3868 0.6031 1
]
|
mp-1105775
|
28.17
|
0.8599
|
Sr2Ta2O7
|
data_[Sr8Ta8O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9608]
_cell_length_b [27.3732]
_cell_length_c [5.7114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sr2Ta2O7]
_chemical_formula_sum '[Sr8 Ta8 O28]'
_cell_volume [619.2313]
_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 0.2863 0.2500 1
Sr Sr1 4 0.0000 0.4468 0.7500 1
Ta Ta2 4 0.0000 0.0549 0.7500 1
Ta Ta3 4 0.0000 0.1595 0.2500 1
O O4 8 0.0000 0.0991 0.0081 1
O O5 8 0.0000 0.2062 0.0117 1
O O6 4 0.0000 0.0000 0.0000 1
O O7 4 0.0000 0.3510 0.7500 1
O O8 4 0.0000 0.4533 0.2500 1
]
|
mp-12286
|
0.0
|
0.0
|
Ba3TiS5
|
data_[Ba12Ti4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.5326]
_cell_length_b [8.5326]
_cell_length_c [13.9442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba3TiS5]
_chemical_formula_sum '[Ba12 Ti4 S20]'
_cell_volume [1015.1980]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1627 0.3373 0.0000 1
Ba Ba1 4 0.0000 0.0000 0.2500 1
Ti Ti2 4 0.0000 0.5000 0.2500 1
S S3 16 0.1477 0.3523 0.3473 1
S S4 4 0.0000 0.0000 0.0000 1
]
|
mp-9668
|
12.647
|
0.3861
|
K2SrTa2O7
|
data_[K4Sr2Ta4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0179]
_cell_length_b [4.0179]
_cell_length_c [22.0887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2SrTa2O7]
_chemical_formula_sum '[K4 Sr2 Ta4 O14]'
_cell_volume [356.5846]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.1932 1
Sr Sr1 2 0.0000 0.0000 0.0000 1
Ta Ta2 4 0.0000 0.0000 0.4039 1
O O3 8 0.0000 0.5000 0.0874 1
O O4 4 0.0000 0.0000 0.3191 1
O O5 2 0.0000 0.0000 0.5000 1
]
|
mp-7148
|
0.022
|
0.0007
|
CsCuO2
|
data_[Cs4Cu4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.3343]
_cell_length_b [12.1296]
_cell_length_c [5.4251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsCuO2]
_chemical_formula_sum '[Cs4 Cu4 O8]'
_cell_volume [351.0205]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3163 0.2500 1
Cu Cu1 4 0.0000 0.0019 0.2500 1
O O2 8 0.0000 0.1004 0.5034 1
]
|
mp-553310
|
3.092
|
0.0944
|
Sr2In2O5
|
data_[Sr8In8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [15.9760]
_cell_length_b [6.1493]
_cell_length_c [5.9248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Sr2In2O5]
_chemical_formula_sum '[Sr8 In8 O20]'
_cell_volume [582.0532]
_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 0.1075 0.0257 0.4834 1
In In1 4 0.0000 0.0000 0.9985 1
In In2 4 0.2500 0.5638 0.4580 1
O O3 8 0.0175 0.7437 0.2447 1
O O4 8 0.1390 0.0817 0.0463 1
O O5 4 0.2500 0.6173 0.1008 1
]
|
mp-22512
|
2.928
|
0.0894
|
Li6Cu(B2O5)2
|
data_[Li6Cu1B4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.3653]
_cell_length_b [6.7680]
_cell_length_c [9.3662]
_cell_angle_alpha [78.8050]
_cell_angle_beta [89.6004]
_cell_angle_gamma [86.2232]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6Cu(B2O5)2]
_chemical_formula_sum '[Li6 Cu1 B4 O10]'
_cell_volume [208.8093]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0297 0.4806 0.3527 1
Li Li1 2 0.4286 0.7911 0.5300 1
Li Li2 2 0.4853 0.6529 0.1239 1
Cu Cu3 1 0.0000 0.0000 0.0000 1
B B4 2 0.1236 0.1474 0.6862 1
B B5 2 0.3845 0.7811 0.7898 1
O O6 2 0.0247 0.2015 0.8157 1
O O7 2 0.0575 0.2790 0.5562 1
O O8 2 0.3196 0.9587 0.6766 1
O O9 2 0.3540 0.7935 0.9313 1
O O10 2 0.4704 0.6090 0.7351 1
]
|
mp-1191302
|
0.218
|
0.0067
|
KH2N
|
data_[K2H4N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.5476]
_cell_length_b [3.7393]
_cell_length_c [6.1855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KH2N]
_chemical_formula_sum '[K2 H4 N2]'
_cell_volume [104.7327]
_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 0.2249 0.7500 0.3097 1
H H1 4 0.2991 0.5390 0.8697 1
N N2 2 0.2726 0.7500 0.7635 1
]
|
mp-24428
|
1.312
|
0.0401
|
SrTiN2
|
data_[Sr2Ti2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8876]
_cell_length_b [3.8876]
_cell_length_c [7.7104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SrTiN2]
_chemical_formula_sum '[Sr2 Ti2 N4]'
_cell_volume [116.5329]
_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 2 0.0000 0.5000 0.1617 1
Ti Ti1 2 0.0000 0.5000 0.5866 1
N N2 2 0.0000 0.0000 0.5000 1
N N3 2 0.0000 0.5000 0.8242 1
]
|
mp-9517
|
25.136
|
0.7673
|
Li2In2SiSe6
|
data_[Li8In8Si4Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.8698]
_cell_length_b [7.5344]
_cell_length_c [12.8038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6526]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2In2SiSe6]
_chemical_formula_sum '[Li8 In8 Si4 Se24]'
_cell_volume [1169.2162]
_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 0.2906 0.3115 0.3422 1
Li Li1 4 0.4997 0.1001 0.0001 1
In In2 4 0.1568 0.0666 0.9921 1
In In3 4 0.4794 0.4060 0.6890 1
Si Si4 4 0.2253 0.2307 0.7476 1
Se Se5 4 0.0378 0.2473 0.6966 1
Se Se6 4 0.1038 0.2319 0.3789 1
Se Se7 4 0.2715 0.4782 0.6682 1
Se Se8 4 0.2957 0.0183 0.1972 1
Se Se9 4 0.3006 0.2622 0.9357 1
Se Se10 4 0.4841 0.2559 0.5051 1
]
|
mp-1191817
|
11.201
|
0.3419
|
BaMnO3
|
data_[Ba2Mn2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7213]
_cell_length_b [5.7213]
_cell_length_c [4.8819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [BaMnO3]
_chemical_formula_sum '[Ba2 Mn2 O6]'
_cell_volume [138.3919]
_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 0.3333 0.6667 0.2318 1
Mn Mn1 2 0.0000 0.0000 0.4662 1
O O2 6 0.1477 0.2955 0.7160 1
]
|
mp-1205336
|
1.271
|
0.0388
|
V2MoO8
|
data_[V4Mo2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [3.7132]
_cell_length_b [19.3825]
_cell_length_c [4.3332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [V2MoO8]
_chemical_formula_sum '[V4 Mo2 O16]'
_cell_volume [311.8687]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.3121 0.9560 1
Mo Mo1 2 0.0000 0.5000 0.9639 1
O O2 4 0.0000 0.2093 0.0401 1
O O3 4 0.0000 0.3139 0.5828 1
O O4 4 0.0000 0.4024 0.0545 1
O O5 2 0.0000 0.0000 0.0552 1
O O6 2 0.0000 0.5000 0.5672 1
]
|
mp-546989
|
6.954
|
0.2123
|
Na6PbO5
|
data_[Na12Pb2O10]
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 [I4mm]
_cell_length_a [7.6995]
_cell_length_b [7.6995]
_cell_length_c [5.5178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Na6PbO5]
_chemical_formula_sum '[Na12 Pb2 O10]'
_cell_volume [327.1103]
_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 8 0.1985 0.1985 0.4021 1
Na Na1 4 0.0000 0.5000 0.3068 1
Pb Pb2 2 0.0000 0.0000 0.9626 1
O O3 8 0.0000 0.2731 0.0666 1
O O4 2 0.0000 0.0000 0.5792 1
]
|
mp-563025
|
8.084
|
0.2468
|
Nb2Cd2O7
|
data_[Nb8Cd8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.3846]
_cell_length_b [10.4763]
_cell_length_c [7.4409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Nb2Cd2O7]
_chemical_formula_sum '[Nb8 Cd8 O28]'
_cell_volume [575.6515]
_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 0.9896 1
Nb Nb1 4 0.2500 0.7442 0.7337 1
Cd Cd2 4 0.0000 0.0000 0.4870 1
Cd Cd3 4 0.2500 0.2431 0.2441 1
O O4 8 0.0528 0.6243 0.7009 1
O O5 8 0.0586 0.6272 0.3143 1
O O6 4 0.2500 0.0678 0.0115 1
O O7 4 0.2500 0.1258 0.5012 1
O O8 4 0.2500 0.6785 0.0025 1
]
|
mp-560530
|
0.141
|
0.0043
|
HgO
|
data_[Hg4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6961]
_cell_length_b [5.5642]
_cell_length_c [3.5851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HgO]
_chemical_formula_sum '[Hg4 O4]'
_cell_volume [133.5743]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.1150 0.7500 0.7538 1
O O1 4 0.1369 0.2500 0.9175 1
]
|
mp-1224
|
5.712
|
0.1744
|
InCu(MoO4)2
|
data_[In4Cu4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7022]
_cell_length_b [11.7183]
_cell_length_c [5.0516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [InCu(MoO4)2]
_chemical_formula_sum '[In4 Cu4 Mo8 O32]'
_cell_volume [574.2294]
_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 0.0000 0.1550 0.7500 1
Cu Cu1 4 0.0000 0.3414 0.2500 1
Mo Mo2 8 0.2414 0.4096 0.7601 1
O O3 8 0.1202 0.3114 0.6020 1
O O4 8 0.1277 0.1867 0.0998 1
O O5 8 0.1425 0.4467 0.0707 1
O O6 8 0.1433 0.0496 0.5463 1
]
|
mp-616610
|
28.833
|
0.8802
|
LiVPO5
|
data_[Li4V4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5540]
_cell_length_b [6.3679]
_cell_length_c [7.2944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiVPO5]
_chemical_formula_sum '[Li4 V4 P4 O20]'
_cell_volume [350.8851]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
V V1 4 0.1710 0.2500 0.2806 1
P P2 4 0.1255 0.7500 0.3763 1
O O3 8 0.1288 0.5564 0.2469 1
O O4 4 0.0442 0.2500 0.5098 1
O O5 4 0.1133 0.7500 0.8461 1
O O6 4 0.2071 0.2500 0.0009 1
]
|
mp-26963
|
2.81
|
0.0858
|
Sr2NCl
|
data_[Sr6N3Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8931]
_cell_length_b [3.8931]
_cell_length_c [21.1165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr2NCl]
_chemical_formula_sum '[Sr6 N3 Cl3]'
_cell_volume [277.1669]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 6 0.0000 0.0000 0.2304 1
N N1 3 -0.0000 -0.0000 0.5000 1
Cl Cl2 3 0.0000 0.0000 0.0000 1
]
|
mp-23033
|
4.494
|
0.1372
|
K2Cd3Te4
|
data_[K8Cd12Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.4280]
_cell_length_b [11.6104]
_cell_length_c [7.4499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2Cd3Te4]
_chemical_formula_sum '[K8 Cd12 Te16]'
_cell_volume [1334.4596]
_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 0.0000 1
K K1 4 0.0344 0.7500 0.4793 1
Cd Cd2 8 0.2439 0.5979 0.1598 1
Cd Cd3 4 0.2023 0.2500 0.2301 1
Te Te4 8 0.1339 0.0329 0.3858 1
Te Te5 4 0.1359 0.7500 0.9254 1
Te Te6 4 0.1453 0.2500 0.8685 1
]
|
mp-18531
|
17.505
|
0.5344
|
Ni2GeO4
|
data_[Ni16Ge8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.2210]
_cell_length_b [8.2210]
_cell_length_c [8.2210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ni2GeO4]
_chemical_formula_sum '[Ni16 Ge8 O32]'
_cell_volume [555.6055]
_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
[
Ni Ni0 16 0.1250 0.1250 0.6250 1
Ge Ge1 8 0.0000 0.0000 0.0000 1
O O2 32 0.1247 0.1247 0.3753 1
]
|
mp-22638
|
0.589
|
0.018
|
Mn(InTe2)2
|
data_[Mn2In4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.2672]
_cell_length_b [6.2672]
_cell_length_c [12.6187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Mn(InTe2)2]
_chemical_formula_sum '[Mn2 In4 Te8]'
_cell_volume [495.6338]
_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
[
Mn Mn0 2 0.0000 0.0000 0.5000 1
In In1 4 0.0000 0.5000 0.2500 1
Te Te2 8 0.2343 0.2343 0.1122 1
]
|
mp-675577
|
13.779
|
0.4206
|
Nb2Bi2PbO9
|
data_[Nb8Bi8Pb4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
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 [Cmc2_1]
_cell_length_a [25.3677]
_cell_length_b [5.6575]
_cell_length_c [5.7005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nb2Bi2PbO9]
_chemical_formula_sum '[Nb8 Bi8 Pb4 O36]'
_cell_volume [818.1231]
_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 0.0850 0.2486 0.2681 1
Bi Bi1 8 0.2007 0.2846 0.6891 1
Pb Pb2 4 0.0000 0.2456 0.7455 1
O O3 8 0.0699 0.4756 0.0281 1
O O4 8 0.0879 0.0313 0.5786 1
O O5 8 0.1576 0.3213 0.3081 1
O O6 8 0.2485 0.0176 0.4795 1
O O7 4 0.0000 0.2006 0.3156 1
]
|
mp-583454
|
1.004
|
0.0306
|
SbBr3
|
data_[Sb4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4863]
_cell_length_b [9.9437]
_cell_length_c [6.8743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SbBr3]
_chemical_formula_sum '[Sb4 Br12]'
_cell_volume [580.0819]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0062 0.7500 0.9791 1
Br Br1 8 0.1799 0.0660 0.1395 1
Br Br2 4 0.0769 0.2500 0.6671 1
]
|
mp-570005
|
1.749
|
0.0534
|
Ca2Sb2O7
|
data_[Ca8Sb8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3177]
_cell_length_b [10.2262]
_cell_length_c [7.4872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ca2Sb2O7]
_chemical_formula_sum '[Ca8 Sb8 O28]'
_cell_volume [560.2772]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Ca Ca1 4 0.2500 0.2500 0.2500 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
Sb Sb3 4 0.2500 0.2500 0.7500 1
O O4 16 0.2084 0.1182 0.5634 1
O O5 8 0.0000 0.0938 0.2715 1
O O6 4 0.0000 0.2500 0.8472 1
]
|
mp-16280
|
0.316
|
0.0096
|
K3BS3
|
data_[K12B4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1875]
_cell_length_b [6.2169]
_cell_length_c [12.6253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0029]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3BS3]
_chemical_formula_sum '[K12 B4 S12]'
_cell_volume [741.3843]
_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 0.0997 0.5571 0.8503 1
K K1 4 0.2359 0.1674 0.1109 1
K K2 4 0.4681 0.7256 0.5920 1
B B3 4 0.2686 0.6280 0.2596 1
S S4 4 0.1617 0.6712 0.1083 1
S S5 4 0.2130 0.0761 0.8395 1
S S6 4 0.4231 0.7027 0.8317 1
]
|
mp-29975
|
0.119
|
0.0036
|
Co(SiP)3
|
data_[Co4Si12P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.9453]
_cell_length_b [5.7388]
_cell_length_c [12.7338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Co(SiP)3]
_chemical_formula_sum '[Co4 Si12 P12]'
_cell_volume [434.4593]
_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 2 0.0067 0.4644 0.8786 1
Co Co1 2 0.4820 0.5333 0.3859 1
Si Si2 2 0.0645 0.0014 0.4274 1
Si Si3 2 0.0780 0.8324 0.9539 1
Si Si4 2 0.1732 0.9697 0.6804 1
Si Si5 2 0.3609 0.4148 0.9272 1
Si Si6 2 0.3726 0.4352 0.2227 1
Si Si7 2 0.4725 0.4017 0.6717 1
P P8 2 0.0254 0.5912 0.1737 1
P P9 2 0.1251 0.6067 0.4261 1
P P10 2 0.1313 0.5748 0.7197 1
P P11 2 0.3461 0.0418 0.1796 1
P P12 2 0.4147 0.1625 0.4502 1
P P13 2 0.4378 0.0169 0.9275 1
]
|
mp-29187
|
19.9
|
0.6075
|
AgAsS2
|
data_[Ag18As18S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.9806]
_cell_length_b [13.9806]
_cell_length_c [9.7890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [AgAsS2]
_chemical_formula_sum '[Ag18 As18 S36]'
_cell_volume [1656.9981]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 18 0.0038 0.4151 0.3183 1
As As1 18 0.0448 0.1664 0.2958 1
S S2 18 0.0229 0.4398 0.8253 1
S S3 18 0.0426 0.1629 0.8151 1
]
|
mp-13740
|
12.239
|
0.3736
|
LiMnVO4
|
data_[Li4Mn4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7468]
_cell_length_b [8.6273]
_cell_length_c [6.2918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiMnVO4]
_chemical_formula_sum '[Li4 Mn4 V4 O16]'
_cell_volume [311.9411]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1631 0.7500 1
Mn Mn1 4 0.0000 0.5000 0.0000 1
V V2 4 0.0000 0.1449 0.2500 1
O O3 8 0.0000 0.2586 0.0279 1
O O4 8 0.2404 0.0190 0.2500 1
]
|
mp-19107
|
4.267
|
0.1303
|
GePtSe
|
data_[Ge4Pt4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.0527]
_cell_length_b [6.1105]
_cell_length_c [6.0289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [GePtSe]
_chemical_formula_sum '[Ge4 Pt4 Se4]'
_cell_volume [222.9814]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.1175 0.6252 0.3815 1
Pt Pt1 4 0.0094 0.7398 0.0025 1
Se Se2 4 0.1167 0.1367 0.1141 1
]
|
mp-20817
|
15.006
|
0.4581
|
KVTeO5
|
data_[K4V4Te4O20]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5466]
_cell_length_b [11.8947]
_cell_length_c [7.0739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KVTeO5]
_chemical_formula_sum '[K4 V4 Te4 O20]'
_cell_volume [526.8321]
_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 0.1776 0.1876 0.6636 1
V V1 4 0.3486 0.6214 0.0940 1
Te Te2 4 0.2363 0.5537 0.6019 1
O O3 4 0.1141 0.0897 0.0123 1
O O4 4 0.1763 0.7009 0.1691 1
O O5 4 0.1927 0.5504 0.8628 1
O O6 4 0.4659 0.2020 0.4517 1
O O7 4 0.4665 0.5169 0.2805 1
]
|
mp-18487
|
0.0
|
0.0
|
InCu(PSe3)2
|
data_[In2Cu2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.4500]
_cell_length_b [6.4500]
_cell_length_c [13.9889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [InCu(PSe3)2]
_chemical_formula_sum '[In2 Cu2 P4 Se12]'
_cell_volume [504.0092]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0000 0.0000 0.2500 1
Cu Cu1 2 0.3333 0.6667 0.7500 1
P P2 4 0.3333 0.6667 0.3311 1
Se Se3 12 0.0070 0.3501 0.8727 1
]
|
mp-22449
|
18.744
|
0.5722
|
Na3Ca3AlSb4
|
data_[Na6Ca6Al2Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.1129]
_cell_length_b [10.1129]
_cell_length_c [7.6001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na3Ca3AlSb4]
_chemical_formula_sum '[Na6 Ca6 Al2 Sb8]'
_cell_volume [673.1317]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.1449 0.2897 0.0489 1
Ca Ca1 6 0.0413 0.5207 0.7304 1
Al Al2 2 0.3333 0.6667 0.3594 1
Sb Sb3 6 0.1877 0.3753 0.4637 1
Sb Sb4 2 0.3333 0.6667 0.9970 1
]
|
mp-1190339
|
22.321
|
0.6814
|
BaCrO4
|
data_[Ba4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.5006]
_cell_length_b [7.1094]
_cell_length_c [7.9255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaCrO4]
_chemical_formula_sum '[Ba4 Cr4 O16]'
_cell_volume [366.2808]
_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 0.2227 0.9093 0.6405 1
Cr Cr1 4 0.2495 0.5880 0.1047 1
O O2 4 0.0414 0.4567 0.1333 1
O O3 4 0.0551 0.5546 0.5703 1
O O4 4 0.2008 0.2894 0.7747 1
O O5 4 0.2157 0.7353 0.9481 1
]
|
mp-1190622
|
0.0
|
0.0
|
ZnCu2SiTe4
|
data_[Zn2Cu4Si2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.9771]
_cell_length_b [5.9771]
_cell_length_c [11.8928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [ZnCu2SiTe4]
_chemical_formula_sum '[Zn2 Cu4 Si2 Te8]'
_cell_volume [424.8783]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.0000 0.5000 0.2500 1
Si Si2 2 0.0000 0.0000 0.5000 1
Te Te3 8 0.2419 0.2419 0.3704 1
]
|
mp-1078498
|
24.456
|
0.7466
|
Y2ZnSe4
|
data_[Y16Zn8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.5575]
_cell_length_b [11.5575]
_cell_length_c [11.5575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Y2ZnSe4]
_chemical_formula_sum '[Y16 Zn8 Se32]'
_cell_volume [1543.7992]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 16 0.1250 0.1250 0.1250 1
Zn Zn1 8 0.0000 0.0000 0.5000 1
Se Se2 32 0.1232 0.1232 0.8768 1
]
|
mp-1001021
|
21.732
|
0.6634
|
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 0.6483
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
]
|
mp-19315
|
1.722
|
0.0526
|
YCuO2
|
data_[Y3Cu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5307]
_cell_length_b [3.5307]
_cell_length_c [17.0182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [YCuO2]
_chemical_formula_sum '[Y3 Cu3 O6]'
_cell_volume [183.7197]
_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
[
Y Y0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1064 1
]
|
mp-6972
|
0.051
|
0.0016
|
HfSnS3
|
data_[Hf4Sn4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3832]
_cell_length_b [3.7023]
_cell_length_c [14.1763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfSnS3]
_chemical_formula_sum '[Hf4 Sn4 S12]'
_cell_volume [492.4677]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.1564 0.2500 0.0503 1
Sn Sn1 4 0.0533 0.2500 0.6680 1
S S2 4 0.0154 0.2500 0.8958 1
S S3 4 0.1779 0.2500 0.4965 1
S S4 4 0.2356 0.7500 0.7127 1
]
|
mp-8725
|
21.104
|
0.6442
|
Rb3IO5
|
data_[Rb12I4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [8.7003]
_cell_length_b [9.2133]
_cell_length_c [9.3127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Rb3IO5]
_chemical_formula_sum '[Rb12 I4 O20]'
_cell_volume [746.4927]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0358 0.7500 0.2500 1
Rb Rb1 4 0.2500 0.0000 0.5246 1
Rb Rb2 4 0.2500 0.0000 0.9791 1
I I3 4 0.0129 0.7500 0.7500 1
O O4 8 0.0195 0.2236 0.4481 1
O O5 8 0.0405 0.0543 0.2241 1
O O6 4 0.2236 0.7500 0.7500 1
]
|
mp-1203699
|
0.529
|
0.0161
|
Ba3NiSb2O9
|
data_[Ba6Ni2Sb4O18]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.8785]
_cell_length_b [5.8785]
_cell_length_c [14.5221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ba3NiSb2O9]
_chemical_formula_sum '[Ba6 Ni2 Sb4 O18]'
_cell_volume [434.6057]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.2561 1
Ba Ba1 2 0.3333 0.6667 0.0905 1
Ba Ba2 2 0.3333 0.6667 0.3937 1
Ni Ni3 2 0.3333 0.6667 0.8499 1
Sb Sb4 2 0.0000 0.0000 0.4985 1
Sb Sb5 2 0.3333 0.6667 0.6636 1
O O6 6 0.0228 0.5114 0.7466 1
O O7 6 0.1613 0.3225 0.9244 1
O O8 6 0.1648 0.3296 0.5845 1
]
|
mp-18611
|
4.162
|
0.1271
|
TlCd(NO2)3
|
data_[Tl3Cd3N9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8125]
_cell_length_b [7.8125]
_cell_length_c [9.4152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TlCd(NO2)3]
_chemical_formula_sum '[Tl3 Cd3 N9 O18]'
_cell_volume [497.6635]
_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
[
Tl Tl0 3 0.0000 0.0000 0.3846 1
Cd Cd1 3 0.0000 0.0000 0.8983 1
N N2 9 0.0532 0.5506 0.3892 1
O O3 9 0.0422 0.4466 0.2838 1
O O4 9 0.1018 0.6699 0.7476 1
]
|
mp-11018
|
0.018
|
0.0005
|
NaBeAs
|
data_[Na2Be2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8181]
_cell_length_b [3.8181]
_cell_length_c [8.8444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaBeAs]
_chemical_formula_sum '[Na2 Be2 As2]'
_cell_volume [111.6617]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Be Be1 2 0.3333 0.6667 0.7500 1
As As2 2 0.3333 0.6667 0.2500 1
]
|
mp-9573
|
18.947
|
0.5784
|
Zn4P6N12O
|
data_[Zn8P12N24O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.0989]
_cell_length_b [8.0989]
_cell_length_c [8.0989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Zn4P6N12O]
_chemical_formula_sum '[Zn8 P12 N24 O2]'
_cell_volume [531.2190]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1494 0.1494 0.1494 1
P P1 12 0.0000 0.2500 0.5000 1
N N2 24 0.0972 0.3620 0.6380 1
O O3 2 0.0000 0.0000 0.0000 1
]
|
mp-557537
|
0.0
|
0.0
|
HgI2
|
data_[Hg8I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [8.9912]
_cell_length_b [8.9912]
_cell_length_c [12.7064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [HgI2]
_chemical_formula_sum '[Hg8 I16]'
_cell_volume [1027.2126]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.0000 0.2488 0.3753 1
I I1 8 0.2390 0.2390 0.0000 1
I I2 4 0.0000 0.0000 0.2383 1
I I3 4 0.0000 0.5000 0.2388 1
]
|
mp-568742
|
14.572
|
0.4448
|
CrHgO4
|
data_[Cr4Hg4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7565]
_cell_length_b [8.7708]
_cell_length_c [7.1527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CrHgO4]
_chemical_formula_sum '[Cr4 Hg4 O16]'
_cell_volume [361.1297]
_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
[
Cr Cr0 4 0.0000 0.3639 0.2500 1
Hg Hg1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.2591 0.0627 1
O O3 8 0.2399 0.4737 0.2500 1
]
|
mp-19380
|
1.031
|
0.0315
|
K2InP2S7
|
data_[K8In4P8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6544]
_cell_length_b [10.7681]
_cell_length_c [8.8352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2InP2S7]
_chemical_formula_sum '[K8 In4 P8 S28]'
_cell_volume [1314.6100]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1703 0.2177 0.1591 1
In In1 4 0.0000 0.3110 0.5000 1
P P2 4 0.0599 0.0000 0.4407 1
P P3 4 0.1100 0.5000 0.8147 1
S S4 8 0.0311 0.3387 0.8044 1
S S5 8 0.1417 0.1557 0.5339 1
S S6 4 0.0059 0.0000 0.2026 1
S S7 4 0.1385 0.5000 0.5954 1
S S8 4 0.2299 0.5000 0.0097 1
]
|
mp-862780
|
3.293
|
0.1005
|
Ni(AsO3)2
|
data_[Ni1As2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [4.7761]
_cell_length_b [4.7761]
_cell_length_c [4.4201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Ni(AsO3)2]
_chemical_formula_sum '[Ni1 As2 O6]'
_cell_volume [87.3202]
_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
[
Ni Ni0 1 0.0000 0.0000 0.0000 1
As As1 2 0.3333 0.6667 0.5000 1
O O2 6 0.0000 0.3612 0.2720 1
]
|
mp-19384
|
0.0
|
0.0
|
Sr2CoGe2O7
|
data_[Sr4Co2Ge4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [8.2619]
_cell_length_b [8.2619]
_cell_length_c [5.3953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Sr2CoGe2O7]
_chemical_formula_sum '[Sr4 Co2 Ge4 O14]'
_cell_volume [368.2719]
_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 0.1657 0.6657 0.9929 1
Co Co1 2 0.0000 0.0000 0.5000 1
Ge Ge2 4 0.1428 0.3572 0.4515 1
O O3 8 0.0819 0.1789 0.2917 1
O O4 4 0.1385 0.3615 0.7741 1
O O5 2 0.0000 0.5000 0.3156 1
]
|
mp-1191317
|
0.285
|
0.0087
|
Cd(HO)2
|
data_[Cd4H8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.0740]
_cell_length_b [11.3590]
_cell_length_c [3.2717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cd(HO)2]
_chemical_formula_sum '[Cd4 H8 O8]'
_cell_volume [212.0953]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0716 0.8620 0.0318 1
H H1 4 0.0150 0.3192 0.5160 1
H H2 2 0.1157 0.5000 0.4023 1
H H3 2 0.4222 0.0000 0.6535 1
O O4 4 0.4046 0.7534 0.4190 1
O O5 2 0.1037 0.5000 0.6929 1
O O6 2 0.1630 0.0000 0.6015 1
]
|
mp-28508
|
3.586
|
0.1095
|
NaNbO3
|
data_[Na2Nb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.5735]
_cell_length_b [5.5735]
_cell_length_c [4.0179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [NaNbO3]
_chemical_formula_sum '[Na2 Nb2 O6]'
_cell_volume [124.8139]
_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 0.5000 1
Nb Nb1 2 0.0000 0.0000 0.0000 1
O O2 4 0.1989 0.3011 0.0000 1
O O3 2 0.0000 0.0000 0.5000 1
]
|
mp-4419
|
2.34
|
0.0714
|
CdSb
|
data_[Cd8Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.5411]
_cell_length_b [8.3331]
_cell_length_c [8.6482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CdSb]
_chemical_formula_sum '[Cd8 Sb8]'
_cell_volume [471.3993]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 8 0.0475 0.6193 0.8654 1
Sb Sb1 8 0.1387 0.0752 0.1023 1
]
|
mp-1321
|
17.685
|
0.5399
|
K4ZnP2
|
data_[K12Zn3P6]
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 [R-3m]
_cell_length_a [5.6362]
_cell_length_b [5.6362]
_cell_length_c [26.0891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4ZnP2]
_chemical_formula_sum '[K12 Zn3 P6]'
_cell_volume [717.7237]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.2086 1
K K1 6 0.0000 0.0000 0.3853 1
Zn Zn2 3 0.0000 0.0000 0.0000 1
P P3 6 0.0000 0.0000 0.0842 1
]
|
mp-11719
|
16.3
|
0.4976
|
CuAg3S2
|
data_[Cu8Ag24S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [8.7677]
_cell_length_b [8.7677]
_cell_length_c [11.7728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [CuAg3S2]
_chemical_formula_sum '[Cu8 Ag24 S16]'
_cell_volume [905.0166]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.0000 0.0000 0.3448 1
Ag Ag1 16 0.1544 0.2190 0.5198 1
Ag Ag2 8 0.0000 0.2500 0.1250 1
S S3 16 0.0123 0.2508 0.9101 1
]
|
mp-644883
|
20.035
|
0.6116
|
Al2BiS4
|
data_[Al8Bi4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/nnc]
_cell_length_a [7.6078]
_cell_length_b [7.6078]
_cell_length_c [11.9236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [126]
_chemical_formula_structural [Al2BiS4]
_chemical_formula_sum '[Al8 Bi4 S16]'
_cell_volume [690.1283]
_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 0.0000 1
Al Al1 4 0.0000 0.5000 0.2500 1
Bi Bi2 4 0.0000 0.0000 0.1315 1
S S3 16 0.1562 0.3398 0.1248 1
]
|
mp-557737
|
1.408
|
0.043
|
RbSe
|
data_[Rb6Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.3562]
_cell_length_b [9.3562]
_cell_length_c [6.2425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [RbSe]
_chemical_formula_sum '[Rb6 Se6]'
_cell_volume [473.2467]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.3139 0.5000 1
Rb Rb1 3 0.0000 0.6485 0.0000 1
Se Se2 4 0.3333 0.6667 0.3060 1
Se Se3 2 0.0000 0.0000 0.1927 1
]
|
mp-9063
|
8.177
|
0.2496
|
K4GeO4
|
data_[K16Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4361]
_cell_length_b [6.5597]
_cell_length_c [10.4882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4GeO4]
_chemical_formula_sum '[K16 Ge4 O16]'
_cell_volume [666.9199]
_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 0.0674 0.6957 0.6999 1
K K1 4 0.1352 0.1655 0.6109 1
K K2 4 0.3365 0.1059 0.4148 1
K K3 4 0.4419 0.5915 0.3039 1
Ge Ge4 4 0.2581 0.6340 0.5079 1
O O5 4 0.1347 0.6654 0.9780 1
O O6 4 0.1994 0.0299 0.8615 1
O O7 4 0.2761 0.0010 0.1603 1
O O8 4 0.4213 0.7435 0.5340 1
]
|
mp-17015
|
0.0
|
0.0
|
Rb7NbAs4
|
data_[Rb14Nb2As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.6782]
_cell_length_b [9.5432]
_cell_length_c [8.6689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Rb7NbAs4]
_chemical_formula_sum '[Rb14 Nb2 As8]'
_cell_volume [883.3945]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2098 0.5305 0.3748 1
Rb Rb1 4 0.2141 0.1655 0.2064 1
Rb Rb2 2 0.0000 0.0356 0.8752 1
Rb Rb3 2 0.0000 0.3403 0.6638 1
Rb Rb4 2 0.0000 0.8972 0.3941 1
Nb Nb5 2 0.0000 0.6744 0.9989 1
As As6 4 0.1959 0.8026 0.0911 1
As As7 2 0.0000 0.4190 0.0738 1
As As8 2 0.0000 0.6844 0.7106 1
]
|
mp-18440
|
22.178
|
0.677
|
Pd(Se3Br)2
|
data_[Pd1Se6Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5952]
_cell_length_b [7.6662]
_cell_length_c [8.0845]
_cell_angle_alpha [66.0628]
_cell_angle_beta [86.1456]
_cell_angle_gamma [80.3967]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pd(Se3Br)2]
_chemical_formula_sum '[Pd1 Se6 Br2]'
_cell_volume [256.6513]
_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
[
Pd Pd0 1 0.0000 0.0000 0.0000 1
Se Se1 2 0.0537 0.5177 0.7577 1
Se Se2 2 0.1530 0.7316 0.2822 1
Se Se3 2 0.1675 0.2186 0.4891 1
Br Br4 2 0.3856 0.8358 0.8638 1
]
|
mp-568146
|
18.912
|
0.5773
|
Bi2O3
|
data_[Bi2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8535]
_cell_length_b [3.8535]
_cell_length_c [5.9273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Bi2O3]
_chemical_formula_sum '[Bi2 O3]'
_cell_volume [76.2255]
_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
[
Bi Bi0 2 0.3333 0.6667 0.2435 1
O O1 2 0.3333 0.6667 0.6315 1
O O2 1 0.0000 0.0000 0.0000 1
]
|
mp-1017552
|
9.869
|
0.3013
|
K2HgS2
|
data_[K8Hg4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [10.8274]
_cell_length_b [8.0630]
_cell_length_c [7.0920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [K2HgS2]
_chemical_formula_sum '[K8 Hg4 S8]'
_cell_volume [619.1392]
_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 0.1125 0.0481 0.2500 1
K K1 4 0.3954 0.2500 0.0000 1
Hg Hg2 4 0.2853 0.6634 0.2500 1
S S3 4 0.1646 0.0761 0.7500 1
S S4 4 0.3922 0.5851 0.7500 1
]
|
mp-28859
|
2.049
|
0.0625
|
TlPd2Se3
|
data_[Tl2Pd4Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.4188]
_cell_length_b [7.4188]
_cell_length_c [5.9514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TlPd2Se3]
_chemical_formula_sum '[Tl2 Pd4 Se6]'
_cell_volume [283.6757]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.3333 0.6667 0.3573 1
Pd Pd1 3 0.0000 0.5000 0.0000 1
Pd Pd2 1 0.0000 0.0000 0.0000 1
Se Se3 6 0.1695 0.3389 0.7856 1
]
|
mp-7038
|
2.68
|
0.0818
|
TlCu3S2
|
data_[Tl4Cu12S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4270]
_cell_length_b [3.8111]
_cell_length_c [8.3955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCu3S2]
_chemical_formula_sum '[Tl4 Cu12 S8]'
_cell_volume [430.4695]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.1404 0.0000 0.0508 1
Cu Cu1 4 0.0585 0.0000 0.4035 1
Cu Cu2 4 0.0890 0.5000 0.6373 1
Cu Cu3 4 0.1869 0.5000 0.4209 1
S S4 4 0.0238 0.5000 0.2321 1
S S5 4 0.1863 0.0000 0.6685 1
]
|
mp-13829
|
28.037
|
0.8559
|
Rb2TeBr6
|
data_[Rb4Te2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [7.6442]
_cell_length_b [7.6442]
_cell_length_c [10.9781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Rb2TeBr6]
_chemical_formula_sum '[Rb4 Te2 Br12]'
_cell_volume [641.4871]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1
Te Te1 2 0.0000 0.0000 0.0000 1
Br Br2 8 0.2265 0.7268 0.0000 1
Br Br3 4 0.0000 0.0000 0.2476 1
]
|
mp-570324
|
4.643
|
0.1417
|
Ba2Si5N8
|
data_[Ba4Si10N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.7925]
_cell_length_b [6.9832]
_cell_length_c [9.3965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ba2Si5N8]
_chemical_formula_sum '[Ba4 Si10 N16]'
_cell_volume [380.0968]
_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 0.8545 0.0001 1
Ba Ba1 2 0.0000 0.8786 0.6320 1
Si Si2 4 0.2494 0.3362 0.8209 1
Si Si3 2 0.0000 0.0524 0.3224 1
Si Si4 2 0.0000 0.3998 0.1036 1
Si Si5 2 0.0000 0.4195 0.5393 1
N N6 4 0.2373 0.9046 0.3302 1
N N7 4 0.2468 0.4461 0.9933 1
N N8 2 0.0000 0.1765 0.1654 1
N N9 2 0.0000 0.1993 0.4701 1
N N10 2 0.0000 0.4179 0.7295 1
N N11 2 0.0000 0.5759 0.2356 1
]
|
mp-9711
|
0.001
|
0.0
|
Al5C3N
|
data_[Al10C6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.3087]
_cell_length_b [3.3087]
_cell_length_c [21.8276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Al5C3N]
_chemical_formula_sum '[Al10 C6 N2]'
_cell_volume [206.9447]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.1590 1
Al Al1 2 0.0000 0.0000 0.3475 1
Al Al2 2 0.3333 0.6667 0.0447 1
Al Al3 2 0.3333 0.6667 0.2624 1
Al Al4 2 0.3333 0.6667 0.4528 1
C C5 2 0.0000 0.0000 0.0023 1
C C6 2 0.0000 0.0000 0.2489 1
C C7 2 0.3333 0.6667 0.3658 1
N N8 2 0.3333 0.6667 0.1297 1
]
|
mp-570079
|
5.727
|
0.1748
|
Tl2S5
|
data_[Tl8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.6593]
_cell_length_b [6.7971]
_cell_length_c [16.8149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Tl2S5]
_chemical_formula_sum '[Tl8 S20]'
_cell_volume [761.1147]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0691 0.8035 0.6470 1
Tl Tl1 4 0.1807 0.6034 0.0335 1
S S2 4 0.0561 0.2520 0.6729 1
S S3 4 0.0732 0.3774 0.3025 1
S S4 4 0.0765 0.6251 0.3753 1
S S5 4 0.0777 0.0637 0.0226 1
S S6 4 0.2355 0.8266 0.8517 1
]
|
mp-30520
|
10.762
|
0.3285
|
Na3As
|
data_[Na12As4]
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
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0752]
_cell_length_b [7.0752]
_cell_length_c [7.0752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na3As]
_chemical_formula_sum '[Na12 As4]'
_cell_volume [354.1740]
_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 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
]
|
mp-8860
|
22.775
|
0.6953
|
As2Rh
|
data_[As8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0884]
_cell_length_b [6.1035]
_cell_length_c [6.1789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2Rh]
_chemical_formula_sum '[As8 Rh4]'
_cell_volume [209.6005]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1568 0.6277 0.3701 1
As As1 4 0.3385 0.1289 0.6824 1
Rh Rh2 4 0.2721 0.0011 0.2891 1
]
|
mp-15954
|
19.825
|
0.6052
|
Ti4Bi2O11
|
data_[Ti8Bi4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7244]
_cell_length_b [3.7821]
_cell_length_c [10.1587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.7820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti4Bi2O11]
_chemical_formula_sum '[Ti8 Bi4 O22]'
_cell_volume [415.2081]
_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 4 0.1187 0.5000 0.5321 1
Ti Ti1 4 0.1626 0.5000 0.2175 1
Bi Bi2 4 0.1097 0.0000 0.8592 1
O O3 4 0.0637 0.5000 0.6694 1
O O4 4 0.1258 0.5000 0.3551 1
O O5 4 0.1446 0.0000 0.5705 1
O O6 4 0.2008 0.0000 0.2395 1
O O7 4 0.2088 0.5000 0.0499 1
O O8 2 0.0000 0.5000 0.0000 1
]
|
mp-28962
|
0.379
|
0.0116
|
Cs2S3
|
data_[Cs8S12]
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 [Cmc2_1]
_cell_length_a [7.7521]
_cell_length_b [11.0520]
_cell_length_c [8.2140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2S3]
_chemical_formula_sum '[Cs8 S12]'
_cell_volume [703.7462]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1028 0.4698 1
Cs Cs1 4 0.0000 0.4300 0.6903 1
S S2 8 0.2171 0.1651 0.8536 1
S S3 4 0.0000 0.2059 0.9922 1
]
|
mp-1079600
|
8.706
|
0.2658
|
Cs2GeSe4
|
data_[Cs8Ge4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.4682]
_cell_length_b [7.7379]
_cell_length_c [10.2581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2GeSe4]
_chemical_formula_sum '[Cs8 Ge4 Se16]'
_cell_volume [1045.4733]
_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 0.0918 0.5000 0.8580 1
Cs Cs1 4 0.1590 0.0000 0.2864 1
Ge Ge2 4 0.1572 0.0000 0.7027 1
Se Se3 8 0.0860 0.2478 0.5343 1
Se Se4 4 0.1258 0.0000 0.8971 1
Se Se5 4 0.1848 0.5000 0.2697 1
]
|
mp-1104024
|
8.732
|
0.2666
|
PtF4
|
data_[Pt8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [9.2988]
_cell_length_b [9.5887]
_cell_length_c [5.6653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [PtF4]
_chemical_formula_sum '[Pt8 F32]'
_cell_volume [505.1352]
_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
[
Pt Pt0 8 0.0000 0.0000 0.2556 1
F F1 16 0.1202 0.0841 0.0282 1
F F2 16 0.1215 0.0861 0.5180 1
]
|
mp-8943
|
3.064
|
0.0935
|
CsSb
|
data_[Cs8Sb8]
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_12_12_1]
_cell_length_a [7.4605]
_cell_length_b [7.7257]
_cell_length_c [13.4606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CsSb]
_chemical_formula_sum '[Cs8 Sb8]'
_cell_volume [775.8403]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0925 0.6050 0.4164 1
Cs Cs1 4 0.1748 0.8366 0.7829 1
Sb Sb2 4 0.0891 0.0665 0.5300 1
Sb Sb3 4 0.1758 0.6762 0.1134 1
]
|
mp-573514
|
30.147
|
0.9203
|
RbSnIO6
|
data_[Rb2Sn2I2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [5.3859]
_cell_length_b [5.3859]
_cell_length_c [12.7318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [RbSnIO6]
_chemical_formula_sum '[Rb2 Sn2 I2 O12]'
_cell_volume [319.8377]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
Sn Sn1 2 0.3333 0.6667 0.7500 1
I I2 2 0.3333 0.6667 0.2500 1
O O3 12 0.0257 0.3975 0.3378 1
]
|
mp-554199
|
0.015
|
0.0005
|
NaMn(GeO3)2
|
data_[Na4Mn4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0212]
_cell_length_b [8.8672]
_cell_length_c [5.6884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaMn(GeO3)2]
_chemical_formula_sum '[Na4 Mn4 Ge8 O24]'
_cell_volume [487.5302]
_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 0.1993 0.2500 1
Mn Mn1 4 0.0000 0.4095 0.7500 1
Ge Ge2 8 0.2093 0.0920 0.7593 1
O O3 8 0.1084 0.4204 0.1514 1
O O4 8 0.1356 0.0103 0.9827 1
O O5 8 0.1389 0.2723 0.6899 1
]
|
mp-1105628
|
11.065
|
0.3378
|
NaCuO
|
data_[Na8Cu8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.7341]
_cell_length_b [8.7341]
_cell_length_c [4.6527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NaCuO]
_chemical_formula_sum '[Na8 Cu8 O8]'
_cell_volume [354.9271]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.3279 0.0000 1
Cu Cu1 8 0.1494 0.1494 0.5000 1
O O2 8 0.0000 0.2959 0.5000 1
]
|
mp-7469
|
10.494
|
0.3203
|
Nb2Tl5S4Br9
|
data_[Nb4Tl10S8Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [7.4503]
_cell_length_b [10.3911]
_cell_length_c [16.2684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Nb2Tl5S4Br9]
_chemical_formula_sum '[Nb4 Tl10 S8 Br18]'
_cell_volume [1259.4476]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.0895 1
Tl Tl1 8 0.0000 0.2177 0.3344 1
Tl Tl2 2 0.0000 0.5000 0.0000 1
S S3 8 0.2392 0.0971 0.0000 1
Br Br4 8 0.0000 0.2608 0.1338 1
Br Br5 8 0.2452 0.0000 0.2125 1
Br Br6 2 0.0000 0.0000 0.5000 1
]
|
mp-558099
|
6.01
|
0.1835
|
CsPbBr3
|
data_[Cs4Pb4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8455]
_cell_length_b [4.6091]
_cell_length_c [16.9508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsPbBr3]
_chemical_formula_sum '[Cs4 Pb4 Br12]'
_cell_volume [769.2072]
_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 0.0876 0.7500 0.3284 1
Pb Pb1 4 0.1635 0.2500 0.0620 1
Br Br2 4 0.0282 0.2500 0.8872 1
Br Br3 4 0.1642 0.2500 0.4994 1
Br Br4 4 0.1986 0.7500 0.7111 1
]
|
mp-567681
|
0.121
|
0.0037
|
Ta2Pt3S8
|
data_[Ta4Pt6S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.5772]
_cell_length_b [14.6415]
_cell_length_c [3.4629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ta2Pt3S8]
_chemical_formula_sum '[Ta4 Pt6 S16]'
_cell_volume [536.2878]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.2008 0.1228 0.5000 1
Pt Pt1 4 0.1386 0.7237 0.0000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
S S3 4 0.0337 0.1571 0.0000 1
S S4 4 0.0674 0.6269 0.5000 1
S S5 4 0.2214 0.0006 0.0000 1
S S6 4 0.2388 0.2880 0.5000 1
]
|
mp-560046
|
27.714
|
0.846
|
RbFe(SeO4)2
|
data_[Rb1Fe1Se2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [5.2617]
_cell_length_b [5.2617]
_cell_length_c [8.8876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [RbFe(SeO4)2]
_chemical_formula_sum '[Rb1 Fe1 Se2 O8]'
_cell_volume [213.0889]
_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
[
Rb Rb0 1 0.0000 0.0000 0.0000 1
Fe Fe1 1 0.0000 0.0000 0.5000 1
Se Se2 2 0.3333 0.6667 0.7065 1
O O3 6 0.0851 0.3292 0.6465 1
O O4 2 0.3333 0.6667 0.8917 1
]
|
mp-22038
|
0.561
|
0.0171
|
Tl2PtCl6
|
data_[Tl8Pt4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pt 2.2800 1.3500 0.8050
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.8274]
_cell_length_b [9.8274]
_cell_length_c [9.8274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tl2PtCl6]
_chemical_formula_sum '[Tl8 Pt4 Cl24]'
_cell_volume [949.1077]
_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 0.2500 0.2500 0.2500 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2372 1
]
|
mp-27834
|
2.128
|
0.065
|
PtS
|
data_[Pt8S8]
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 [P4_2/m]
_cell_length_a [6.4520]
_cell_length_b [6.4520]
_cell_length_c [6.6185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [PtS]
_chemical_formula_sum '[Pt8 S8]'
_cell_volume [275.5214]
_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
[
Pt Pt0 4 0.2559 0.4715 0.0000 1
Pt Pt1 2 0.0000 0.0000 0.2500 1
Pt Pt2 2 0.0000 0.5000 0.5000 1
S S3 8 0.1940 0.6929 0.2733 1
]
|
mp-1205321
|
23.908
|
0.7298
|
RbH
|
data_[Rb4H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0082]
_cell_length_b [6.0082]
_cell_length_c [6.0082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [RbH]
_chemical_formula_sum '[Rb4 H4]'
_cell_volume [216.8828]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.5000 1
H H1 4 0.0000 0.0000 0.0000 1
]
|
mp-24721
|
0.067
|
0.002
|
SrIn2O4
|
data_[Sr4In8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8641]
_cell_length_b [3.2819]
_cell_length_c [11.5522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrIn2O4]
_chemical_formula_sum '[Sr4 In8 O16]'
_cell_volume [373.9753]
_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 0.2441 0.2500 0.6527 1
In In1 4 0.0694 0.2500 0.8887 1
In In2 4 0.0813 0.2500 0.3939 1
O O3 4 0.0228 0.7500 0.2827 1
O O4 4 0.0807 0.2500 0.0745 1
O O5 4 0.1210 0.7500 0.5211 1
O O6 4 0.2066 0.7500 0.8334 1
]
|
mp-540688
|
1.683
|
0.0514
|
RbPbIO6
|
data_[Rb2Pb2I2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [5.5596]
_cell_length_b [5.5596]
_cell_length_c [12.4327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [RbPbIO6]
_chemical_formula_sum '[Rb2 Pb2 I2 O12]'
_cell_volume [332.8041]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
Pb Pb1 2 0.3333 0.6667 0.7500 1
I I2 2 0.3333 0.6667 0.2500 1
O O3 12 0.0396 0.4029 0.3411 1
]
|
mp-616564
|
2.547
|
0.0778
|
Ba2ZnSe3
|
data_[Ba8Zn4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2261]
_cell_length_b [4.4440]
_cell_length_c [17.8117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2ZnSe3]
_chemical_formula_sum '[Ba8 Zn4 Se12]'
_cell_volume [730.2949]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0826 0.7500 0.2127 1
Ba Ba1 4 0.2487 0.2500 0.4563 1
Zn Zn2 4 0.1367 0.7500 0.6360 1
Se Se3 4 0.0074 0.2500 0.6021 1
Se Se4 4 0.1281 0.2500 0.0711 1
Se Se5 4 0.1805 0.7500 0.7728 1
]
|
mp-1190528
|
11.805
|
0.3604
|
Cs2ZnO2
|
data_[Cs16Zn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8747]
_cell_length_b [6.6409]
_cell_length_c [16.4125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2ZnO2]
_chemical_formula_sum '[Cs16 Zn8 O16]'
_cell_volume [956.8628]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0736 0.1389 0.8384 1
Cs Cs1 4 0.1442 0.6748 0.9766 1
Cs Cs2 4 0.3221 0.5904 0.2409 1
Cs Cs3 4 0.4279 0.0767 0.3794 1
Zn Zn4 4 0.2462 0.1339 0.1279 1
Zn Zn5 4 0.4142 0.0550 0.0398 1
O O6 4 0.1435 0.1931 0.1946 1
O O7 4 0.2709 0.2231 0.5317 1
O O8 4 0.3700 0.6188 0.4312 1
O O9 4 0.3813 0.5870 0.6391 1
]
|
mp-504601
|
6.068
|
0.1852
|
Sb2S3
|
data_[Sb8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8001]
_cell_length_b [3.8447]
_cell_length_c [11.3671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sb2S3]
_chemical_formula_sum '[Sb8 S12]'
_cell_volume [515.7079]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0331 0.7500 0.8269 1
Sb Sb1 4 0.1426 0.2500 0.5344 1
S S2 4 0.0485 0.7500 0.3792 1
S S3 4 0.1241 0.2500 0.9385 1
S S4 4 0.1998 0.7500 0.6885 1
]
|
mp-2809
|
22.101
|
0.6747
|
K3PSe4
|
data_[K12P4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4116]
_cell_length_b [10.9302]
_cell_length_c [9.6828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3PSe4]
_chemical_formula_sum '[K12 P4 Se16]'
_cell_volume [996.0761]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0592 0.0445 0.8038 1
K K1 4 0.1425 0.7500 0.5815 1
P P2 4 0.2235 0.7500 0.0229 1
Se Se3 8 0.1572 0.0832 0.4671 1
Se Se4 4 0.0158 0.7500 0.9135 1
Se Se5 4 0.1869 0.7500 0.2480 1
]
|
mp-31313
|
6.408
|
0.1956
|
Rb2NbAgSe4
|
data_[Rb16Nb8Ag8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.1555]
_cell_length_b [14.3671]
_cell_length_c [24.9354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Rb2NbAgSe4]
_chemical_formula_sum '[Rb16 Nb8 Ag8 Se32]'
_cell_volume [2205.2177]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 16 0.0000 0.0000 0.3195 1
Nb Nb1 8 0.0000 0.0000 0.5000 1
Ag Ag2 8 0.0000 0.0000 0.0000 1
Se Se3 32 0.0307 0.1489 0.8072 1
]
|
mp-9764
|
8.525
|
0.2602
|
Rb3GaO3
|
data_[Rb12Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4135]
_cell_length_b [11.4635]
_cell_length_c [6.8054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3GaO3]
_chemical_formula_sum '[Rb12 Ga4 O12]'
_cell_volume [562.0227]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1939 0.5000 1
Rb Rb1 4 0.0000 0.2620 0.0000 1
Rb Rb2 4 0.1288 0.5000 0.3463 1
Ga Ga3 4 0.1649 0.0000 0.1486 1
O O4 8 0.2156 0.3676 0.7339 1
O O5 4 0.0970 0.0000 0.8560 1
]
|
mp-13744
|
0.055
|
0.0017
|
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
]
|
mp-553975
|
1.473
|
0.045
|
Ba2S3
|
data_[Ba8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [6.0946]
_cell_length_b [6.0946]
_cell_length_c [16.1511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [Ba2S3]
_chemical_formula_sum '[Ba8 S12]'
_cell_volume [599.9176]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.2995 1
Ba Ba1 4 0.0000 0.0000 0.7044 1
S S2 8 0.0000 0.3270 0.1420 1
S S3 4 0.0000 0.0000 0.4991 1
]
|
mp-28978
|
7.355
|
0.2245
|
K2PbO3
|
data_[K8Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.6484]
_cell_length_b [6.9661]
_cell_length_c [6.0177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2PbO3]
_chemical_formula_sum '[K8 Pb4 O12]'
_cell_volume [446.3787]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1630 0.3596 0.7352 1
Pb Pb1 4 0.0000 0.1003 0.2688 1
O O2 8 0.1334 0.0321 0.0049 1
O O3 4 0.0000 0.3771 0.3760 1
]
|
mp-22756
|
8.533
|
0.2605
|
BiIO4
|
data_[Bi4I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.6411]
_cell_length_b [11.0681]
_cell_length_c [5.7123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [BiIO4]
_chemical_formula_sum '[Bi4 I4 O16]'
_cell_volume [356.6572]
_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 0.0168 0.1097 0.8075 1
I I1 4 0.0026 0.3667 0.3303 1
O O2 4 0.1211 0.2197 0.4238 1
O O3 4 0.1531 0.7036 0.5839 1
O O4 4 0.2404 0.0002 0.0701 1
O O5 4 0.2456 0.4312 0.6728 1
]
|
mp-1191266
|
0.35
|
0.0107
|
SrPdF4
|
data_[Sr4Pd4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.8322]
_cell_length_b [5.8322]
_cell_length_c [10.6638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [SrPdF4]
_chemical_formula_sum '[Sr4 Pd4 F16]'
_cell_volume [362.7206]
_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 0.2500 1
Pd Pd1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1696 0.3304 0.3677 1
]
|
mp-12622
|
0.032
|
0.001
|
GeBi2O5
|
data_[Ge4Bi8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [15.6927]
_cell_length_b [5.5107]
_cell_length_c [5.3754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [GeBi2O5]
_chemical_formula_sum '[Ge4 Bi8 O20]'
_cell_volume [464.8535]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.0000 0.3130 0.2987 1
Bi Bi1 8 0.1685 0.2217 0.7657 1
O O2 8 0.0965 0.1695 0.3524 1
O O3 8 0.2497 0.0102 0.0365 1
O O4 4 0.0000 0.4124 0.9807 1
]
|
mp-23446
|
0.474
|
0.0145
|
CsCuF4
|
data_[Cs4Cu4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.1551]
_cell_length_b [6.1551]
_cell_length_c [12.2652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [CsCuF4]
_chemical_formula_sum '[Cs4 Cu4 F16]'
_cell_volume [464.6735]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.2500 1
Cu Cu1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1433 0.3567 0.1006 1
]
|
mp-540921
|
0.414
|
0.0126
|
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