Material ID
string | Reduced Formula
string | CIF
string | SLME
string | norm_SLME
string |
|---|---|---|---|---|
mp-1068340
|
CsGeBr3
|
data_[Cs3Ge3Br9]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.9386]
_cell_length_b [7.9386]
_cell_length_c [10.0049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CsGeBr3]
_chemical_formula_sum '[Cs3 Ge3 Br9]'
_cell_volume [546.0441]
_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
[
Cs Cs0 3 0.0000 0.0000 0.0013 1
Ge Ge1 3 0.0000 0.0000 0.4771 1
Br Br2 9 0.0155 0.5077 0.0132 1
]
|
19.709
|
0.5938
|
mp-5114
|
K6HgS4
|
data_[K12Hg2S8]
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 [P6_3mc]
_cell_length_a [10.0081]
_cell_length_b [10.0081]
_cell_length_c [7.7189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6HgS4]
_chemical_formula_sum '[K12 Hg2 S8]'
_cell_volume [669.5588]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0566 0.5283 0.1238 1
K K1 6 0.1487 0.2974 0.7924 1
Hg Hg2 2 0.3333 0.6667 0.5014 1
S S3 6 0.1898 0.3797 0.3978 1
S S4 2 0.3333 0.6667 0.8443 1
]
|
9.575
|
0.2885
|
mp-9782
|
KAg3Se2
|
data_[K4Ag12Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.5482]
_cell_length_b [4.3663]
_cell_length_c [8.8954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KAg3Se2]
_chemical_formula_sum '[K4 Ag12 Se8]'
_cell_volume [581.8732]
_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 0.1359 0.0000 0.0510 1
Ag Ag1 4 0.0564 0.0000 0.4029 1
Ag Ag2 4 0.0920 0.5000 0.6453 1
Ag Ag3 4 0.1876 0.5000 0.4365 1
Se Se4 4 0.0152 0.5000 0.2089 1
Se Se5 4 0.2028 0.0000 0.7061 1
]
|
23.476
|
0.7073
|
mp-560242
|
NaMnF3
|
data_[Na4Mn4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.8775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7283]
_cell_length_b [7.9448]
_cell_length_c [5.4855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaMnF3]
_chemical_formula_sum '[Na4 Mn4 F12]'
_cell_volume [249.6510]
_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 0.0619 0.7500 0.5174 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
F F2 8 0.1941 0.0661 0.3108 1
F F3 4 0.0570 0.2500 0.8750 1
]
|
0.013
|
0.0004
|
mp-560118
|
YMoClO4
|
data_[Y4Mo4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3266]
_cell_length_b [7.3493]
_cell_length_c [6.9503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YMoClO4]
_chemical_formula_sum '[Y4 Mo4 Cl4 O16]'
_cell_volume [503.5189]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2216 0.0000 0.1138 1
Mo Mo1 4 0.1379 0.5000 0.2685 1
Cl Cl2 4 0.0109 0.0000 0.7681 1
O O3 8 0.1994 0.3095 0.1535 1
O O4 4 0.0425 0.5000 0.7980 1
O O5 4 0.2065 0.5000 0.5342 1
]
|
0.0
|
0.0
|
mp-1080614
|
Cs2Sb2Pt
|
data_[Cs8Sb8Pt4]
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
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.6516]
_cell_length_b [15.0296]
_cell_length_c [7.0109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2Sb2Pt]
_chemical_formula_sum '[Cs8 Sb8 Pt4]'
_cell_volume [806.2560]
_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 0.1976 0.2500 1
Cs Cs1 4 0.0000 0.3969 0.7500 1
Sb Sb2 8 0.1837 0.9040 0.2500 1
Pt Pt3 4 0.0000 0.0000 0.0000 1
]
|
29.858
|
0.8996
|
mp-27228
|
Tl6Si2O7
|
data_[Tl12Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [9.7074]
_cell_length_b [9.7074]
_cell_length_c [7.9314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Tl6Si2O7]
_chemical_formula_sum '[Tl12 Si4 O14]'
_cell_volume [647.2689]
_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 6 0.0357 0.3506 0.8687 1
Tl Tl1 6 0.0504 0.3577 0.3795 1
Si Si2 2 0.3333 0.6667 0.6672 1
Si Si3 2 0.3333 0.6667 0.0846 1
O O4 6 0.1485 0.5528 0.6119 1
O O5 6 0.1490 0.5512 0.1407 1
O O6 2 0.3333 0.6667 0.8761 1
]
|
8.617
|
0.2596
|
mp-27833
|
Tl2TeCl6
|
data_[Tl8Te4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.1335]
_cell_length_b [10.1335]
_cell_length_c [10.1335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tl2TeCl6]
_chemical_formula_sum '[Tl8 Te4 Cl24]'
_cell_volume [1040.5748]
_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
Te Te1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2509 1
]
|
0.834
|
0.0251
|
mp-1079487
|
Nb(SBr)2
|
data_[Nb2S4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6229]
_cell_length_b [6.6285]
_cell_length_c [7.5577]
_cell_angle_alpha [89.9545]
_cell_angle_beta [67.9008]
_cell_angle_gamma [60.4629]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb(SBr)2]
_chemical_formula_sum '[Nb2 S4 Br4]'
_cell_volume [260.3450]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.1262 0.1251 0.9996 1
S S1 2 0.1393 0.9459 0.7011 1
S S2 2 0.2021 0.7610 0.1283 1
Br Br3 2 0.2384 0.4202 0.7731 1
Br Br4 2 0.3536 0.1742 0.2269 1
]
|
9.633
|
0.2902
|
mp-5373
|
Y2Ti2O7
|
data_[Y16Ti16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.1018]
_cell_length_b [10.1018]
_cell_length_c [10.1018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Y2Ti2O7]
_chemical_formula_sum '[Y16 Ti16 O56]'
_cell_volume [1030.8640]
_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 0.6250 1
Ti Ti1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2049 1
O O3 8 0.0000 0.0000 0.5000 1
]
|
0.0
|
0.0
|
mp-696217
|
Na2Cr2O7
|
data_[Na4Cr4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7128]
_cell_length_b [6.8746]
_cell_length_c [7.1821]
_cell_angle_alpha [66.4075]
_cell_angle_beta [89.8945]
_cell_angle_gamma [85.4818]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Cr2O7]
_chemical_formula_sum '[Na4 Cr4 O14]'
_cell_volume [302.6320]
_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 0.1323 0.1177 0.2452 1
Na Na1 2 0.3796 0.2623 0.6474 1
Cr Cr2 2 0.1153 0.6483 0.1893 1
Cr Cr3 2 0.3478 0.7549 0.7624 1
O O4 2 0.1060 0.2265 0.8569 1
O O5 2 0.1156 0.4092 0.3629 1
O O6 2 0.1878 0.6275 0.9603 1
O O7 2 0.2190 0.9615 0.5949 1
O O8 2 0.2673 0.7850 0.2500 1
O O9 2 0.4297 0.5924 0.6628 1
O O10 2 0.4678 0.1634 0.1540 1
]
|
0.042
|
0.0013
|
mp-556347
|
K2ReCl5O
|
data_[K8Re4Cl20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5470]
_cell_length_b [10.1846]
_cell_length_c [6.9673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2ReCl5O]
_chemical_formula_sum '[K8 Re4 Cl20 O4]'
_cell_volume [961.2779]
_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 0.1397 0.5013 0.6803 1
Re Re1 4 0.0978 0.2500 0.1762 1
Cl Cl2 8 0.1109 0.0155 0.1957 1
Cl Cl3 4 0.0041 0.2500 0.4692 1
Cl Cl4 4 0.2220 0.2500 0.9322 1
Cl Cl5 4 0.2446 0.2500 0.4012 1
O O6 4 0.0007 0.7500 0.9740 1
]
|
0.0
|
0.0
|
mp-1196015
|
Cs2PAuS4
|
data_[Cs8P4Au4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [7.1541]
_cell_length_b [20.4584]
_cell_length_c [7.2907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Cs2PAuS4]
_chemical_formula_sum '[Cs8 P4 Au4 S16]'
_cell_volume [1067.0670]
_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 0.2092 0.5155 0.7500 1
Cs Cs1 4 0.4062 0.6659 0.2500 1
P P2 4 0.2765 0.1137 0.7500 1
Au Au3 4 0.1213 0.2500 0.0000 1
S S4 8 0.1213 0.1366 0.5127 1
S S5 4 0.2902 0.0144 0.7500 1
S S6 4 0.4742 0.6604 0.7500 1
]
|
2.23
|
0.0672
|
mp-568244
|
TlSn2Br5
|
data_[Tl4Sn8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.4115]
_cell_length_b [8.4115]
_cell_length_c [14.6652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TlSn2Br5]
_chemical_formula_sum '[Tl4 Sn8 Br20]'
_cell_volume [1037.6048]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.0000 0.2500 1
Sn Sn1 8 0.1790 0.3210 0.5000 1
Br Br2 16 0.1632 0.3368 0.1368 1
Br Br3 4 0.0000 0.0000 0.0000 1
]
|
1.753
|
0.0528
|
mp-1522
|
FeS2
|
data_[Fe2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.4256]
_cell_length_b [5.3965]
_cell_length_c [3.3777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [FeS2]
_chemical_formula_sum '[Fe2 S4]'
_cell_volume [80.6696]
_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
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
S S1 4 0.2004 0.3782 0.0000 1
]
|
20.549
|
0.6191
|
mp-1190524
|
TlInHgS3
|
data_[Tl8In8Hg8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.2455]
_cell_length_b [4.0152]
_cell_length_c [21.8489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlInHgS3]
_chemical_formula_sum '[Tl8 In8 Hg8 S24]'
_cell_volume [1211.7683]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.0054 0.1057 0.9216 1
In In1 8 0.2430 0.9410 0.3244 1
Hg Hg2 4 0.0000 0.4325 0.2500 1
Hg Hg3 4 0.2500 0.2500 0.5000 1
S S4 8 0.1234 0.4387 0.3473 1
S S5 8 0.1500 0.0572 0.7033 1
S S6 8 0.1611 0.5843 0.5569 1
]
|
14.368
|
0.4329
|
mp-27333
|
Tl3CoCl5
|
data_[Tl12Co4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.3988]
_cell_length_b [8.3988]
_cell_length_c [14.4173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Tl3CoCl5]
_chemical_formula_sum '[Tl12 Co4 Cl20]'
_cell_volume [1016.9891]
_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 0.1597 0.3403 0.0000 1
Tl Tl1 4 0.0000 0.0000 0.2500 1
Co Co2 4 0.0000 0.5000 0.2500 1
Cl Cl3 16 0.1505 0.3495 0.3448 1
Cl Cl4 4 0.0000 0.0000 0.0000 1
]
|
10.719
|
0.3229
|
mp-559545
|
SeO2
|
data_[Se8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.0978]
_cell_length_b [4.5011]
_cell_length_c [15.1015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [SeO2]
_chemical_formula_sum '[Se8 O16]'
_cell_volume [346.5181]
_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
[
Se Se0 2 0.0000 0.1090 0.1900 1
Se Se1 2 0.0000 0.3466 0.9382 1
Se Se2 2 0.5000 0.0281 0.5022 1
Se Se3 2 0.5000 0.4929 0.2501 1
O O4 4 0.2497 0.3870 0.1716 1
O O5 4 0.2509 0.0688 0.9215 1
O O6 2 0.0000 0.0245 0.5894 1
O O7 2 0.0000 0.4756 0.8370 1
O O8 2 0.5000 0.1532 0.7267 1
O O9 2 0.5000 0.3849 0.4838 1
]
|
0.0
|
0.0
|
mp-22747
|
Pb(CO2)2
|
data_[Pb2C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7288]
_cell_length_b [5.7558]
_cell_length_c [7.1272]
_cell_angle_alpha [70.7906]
_cell_angle_beta [88.3603]
_cell_angle_gamma [65.3641]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pb(CO2)2]
_chemical_formula_sum '[Pb2 C4 O8]'
_cell_volume [200.1075]
_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
[
Pb Pb0 2 0.2590 0.8917 0.2607 1
C C1 2 0.1244 0.3752 0.4996 1
C C2 2 0.3585 0.5440 0.9550 1
O O3 2 0.1265 0.1421 0.5733 1
O O4 2 0.1808 0.7507 0.9845 1
O O5 2 0.3136 0.4180 0.4251 1
O O6 2 0.3230 0.4085 0.8611 1
]
|
0.0
|
0.0
|
mp-2552
|
TeO3
|
data_[Te6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.9279]
_cell_length_b [4.9279]
_cell_length_c [13.0577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [TeO3]
_chemical_formula_sum '[Te6 O18]'
_cell_volume [274.6094]
_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
[
Te Te0 6 0.0000 0.0000 0.0000 1
O O1 18 0.0000 0.3634 0.2500 1
]
|
9.413
|
0.2836
|
mp-18245
|
NaCoPO4
|
data_[Na4Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9750]
_cell_length_b [6.8703]
_cell_length_c [5.0798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaCoPO4]
_chemical_formula_sum '[Na4 Co4 P4 O16]'
_cell_volume [313.2250]
_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 0.1492 0.2500 0.5339 1
Co Co1 4 0.0000 0.0000 0.0000 1
P P2 4 0.1764 0.7500 0.5393 1
O O3 8 0.1220 0.5657 0.6848 1
O O4 4 0.1163 0.7500 0.2513 1
O O5 4 0.1478 0.2500 0.0503 1
]
|
0.0
|
0.0
|
mp-22052
|
Zn(InS2)2
|
data_[Zn8In16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7523]
_cell_length_b [10.7523]
_cell_length_c [10.7523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zn(InS2)2]
_chemical_formula_sum '[Zn8 In16 S32]'
_cell_volume [1243.1034]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0000 0.0000 0.0000 1
In In1 16 0.1250 0.1250 0.6250 1
S S2 32 0.1206 0.1206 0.3794 1
]
|
11.157
|
0.3361
|
mp-1025396
|
NbTl3Se4
|
data_[Nb2Tl6Se8]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [7.9575]
_cell_length_b [7.9575]
_cell_length_c [7.9575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [NbTl3Se4]
_chemical_formula_sum '[Nb2 Tl6 Se8]'
_cell_volume [503.8845]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.0000 0.0000 1
Tl Tl1 6 0.0000 0.0000 0.5000 1
Se Se2 8 0.1751 0.1751 0.8249 1
]
|
5.917
|
0.1783
|
mp-672352
|
Al(ICl2)3
|
data_[Al8I24Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [27.6726]
_cell_length_b [7.3990]
_cell_length_c [14.4091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Al(ICl2)3]
_chemical_formula_sum '[Al8 I24 Cl48]'
_cell_volume [2796.5509]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1311 0.4464 0.4618 1
I I1 8 0.0318 0.2699 0.6008 1
I I2 8 0.1171 0.0479 0.7180 1
I I3 8 0.2058 0.1570 0.3300 1
Cl Cl4 8 0.0346 0.0760 0.8921 1
Cl Cl5 8 0.0660 0.4247 0.3370 1
Cl Cl6 8 0.1093 0.4817 0.0903 1
Cl Cl7 8 0.1656 0.1764 0.4913 1
Cl Cl8 8 0.1872 0.3679 0.9526 1
Cl Cl9 8 0.2457 0.1490 0.2078 1
]
|
8.53
|
0.257
|
mp-19224
|
Ca3MnZnO6
|
data_[Ca18Mn6Zn6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.8775
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.2979]
_cell_length_b [9.2979]
_cell_length_c [10.7874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca3MnZnO6]
_chemical_formula_sum '[Ca18 Mn6 Zn6 O36]'
_cell_volume [807.6407]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 18 0.0000 0.3632 0.2500 1
Mn Mn1 6 0.0000 0.0000 0.0000 1
Zn Zn2 6 0.0000 0.0000 0.2500 1
O O3 36 0.0243 0.1775 0.3928 1
]
|
0.254
|
0.0077
|
mp-25275
|
MnO2
|
data_[Mn16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.0400]
_cell_length_b [8.0400]
_cell_length_c [8.0400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [MnO2]
_chemical_formula_sum '[Mn16 O32]'
_cell_volume [519.7156]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 16 0.1250 0.1250 0.6250 1
O O1 32 0.1110 0.1110 0.3890 1
]
|
1.693
|
0.051
|
mp-567720
|
CuHgSeBr
|
data_[Cu4Hg4Se4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [10.3074]
_cell_length_b [4.3280]
_cell_length_c [9.8233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CuHgSeBr]
_chemical_formula_sum '[Cu4 Hg4 Se4 Br4]'
_cell_volume [438.2220]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0990 0.0000 0.2176 1
Hg Hg1 2 0.0000 0.5000 0.5000 1
Hg Hg2 2 0.2500 0.5000 0.7901 1
Se Se3 4 0.0023 0.5000 0.7594 1
Br Br4 2 0.2500 0.0000 0.0223 1
Br Br5 2 0.2500 0.0000 0.4330 1
]
|
28.543
|
0.8599
|
mp-1193128
|
Te2Pb3(BrO3)2
|
data_[Te8Pb12Br8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2352]
_cell_length_b [5.7737]
_cell_length_c [11.2565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Te2Pb3(BrO3)2]
_chemical_formula_sum '[Te8 Pb12 Br8 O24]'
_cell_volume [1081.8407]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.1008 0.5000 0.0521 1
Te Te1 4 0.1300 0.0000 0.5850 1
Pb Pb2 4 0.0255 0.0000 0.1976 1
Pb Pb3 4 0.1646 0.5000 0.3903 1
Pb Pb4 4 0.2399 0.5000 0.7909 1
Br Br5 4 0.0398 0.5000 0.6905 1
Br Br6 4 0.1816 0.0000 0.9003 1
O O7 8 0.1321 0.2689 0.1835 1
O O8 8 0.2096 0.2381 0.6119 1
O O9 4 0.0000 0.2865 0.0000 1
O O10 4 0.1112 0.0000 0.4124 1
]
|
0.912
|
0.0275
|
mp-985831
|
HfSe2
|
data_[Hf1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7663]
_cell_length_b [3.7663]
_cell_length_c [6.4098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [HfSe2]
_chemical_formula_sum '[Hf1 Se2]'
_cell_volume [78.7433]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.0000 0.0000 0.0000 1
Se Se1 2 0.3333 0.6667 0.2415 1
]
|
9.463
|
0.2851
|
mp-27931
|
Rb2SnO2
|
data_[Rb8Sn4O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.7771]
_cell_length_b [7.5125]
_cell_length_c [11.2532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Rb2SnO2]
_chemical_formula_sum '[Rb8 Sn4 O8]'
_cell_volume [488.3903]
_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 0.0060 0.1065 0.0834 1
Rb Rb1 4 0.0081 0.6456 0.7389 1
Sn Sn2 4 0.0021 0.6105 0.0589 1
O O3 4 0.0127 0.4161 0.9367 1
O O4 4 0.1561 0.3028 0.5473 1
]
|
3.726
|
0.1123
|
mp-558706
|
RbGa3S5
|
data_[Rb4Ga12S20]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1809]
_cell_length_b [12.7682]
_cell_length_c [10.3700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbGa3S5]
_chemical_formula_sum '[Rb4 Ga12 S20]'
_cell_volume [924.9652]
_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 0.1640 0.1134 0.8985 1
Ga Ga1 4 0.2007 0.0796 0.4001 1
Ga Ga2 4 0.2905 0.6642 0.1240 1
Ga Ga3 4 0.4402 0.6020 0.8036 1
S S4 4 0.0670 0.6345 0.2410 1
S S5 4 0.1902 0.6024 0.9099 1
S S6 4 0.2816 0.1683 0.5893 1
S S7 4 0.3449 0.6637 0.5965 1
S S8 4 0.4286 0.0802 0.2682 1
]
|
0.676
|
0.0204
|
mp-14753
|
Li7TaN4
|
data_[Li56Ta8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [9.7460]
_cell_length_b [9.7460]
_cell_length_c [9.7460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Li7TaN4]
_chemical_formula_sum '[Li56 Ta8 N32]'
_cell_volume [925.7281]
_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
[
Li Li0 24 0.0990 0.6327 0.1203 1
Li Li1 24 0.1161 0.1318 0.8600 1
Li Li2 8 0.1318 0.6318 0.8682 1
Ta Ta3 8 0.1276 0.1276 0.1276 1
N N4 24 0.0098 0.2447 0.0137 1
N N5 8 0.2428 0.2428 0.2428 1
]
|
0.0
|
0.0
|
mp-619279
|
In2PbS4
|
data_[In8Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0055]
_cell_length_b [3.8924]
_cell_length_c [13.8843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [In2PbS4]
_chemical_formula_sum '[In8 Pb4 S16]'
_cell_volume [648.8130]
_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 0.0622 0.2500 0.8878 1
In In1 4 0.0845 0.2500 0.4016 1
Pb Pb2 4 0.2458 0.2500 0.6629 1
S S3 4 0.0457 0.7500 0.2802 1
S S4 4 0.0921 0.2500 0.0720 1
S S5 4 0.1210 0.7500 0.5301 1
S S6 4 0.1996 0.7500 0.8355 1
]
|
14.075
|
0.424
|
mp-28858
|
Na2HgS2
|
data_[Na16Hg8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.3019]
_cell_length_b [18.1151]
_cell_length_c [7.4662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2HgS2]
_chemical_formula_sum '[Na16 Hg8 S16]'
_cell_volume [987.5864]
_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 0.0002 0.0553 0.2716 1
Na Na1 8 0.1707 0.6963 0.4560 1
Hg Hg2 8 0.2264 0.1113 0.8486 1
S S3 8 0.1984 0.1787 0.1139 1
S S4 8 0.2436 0.5490 0.5758 1
]
|
2.108
|
0.0635
|
mp-27814
|
CS14
|
data_[C3S42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.9437]
_cell_length_b [10.9437]
_cell_length_c [11.8589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CS14]
_chemical_formula_sum '[C3 S42]'
_cell_volume [1229.9994]
_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
[
C C0 3 0.0000 0.0000 0.5000 1
S S1 18 0.0000 0.3029 0.0000 1
S S2 18 0.0769 0.5384 0.7620 1
S S3 6 0.0000 0.0000 0.3694 1
]
|
0.296
|
0.0089
|
mp-22427
|
BaSr(FeO2)4
|
data_[Ba1Sr1Fe4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.5641]
_cell_length_b [5.5641]
_cell_length_c [8.2057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [BaSr(FeO2)4]
_chemical_formula_sum '[Ba1 Sr1 Fe4 O8]'
_cell_volume [220.0060]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Sr Sr1 1 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.3333 0.6667 0.2294 1
O O3 6 0.0000 0.3378 0.2923 1
O O4 2 0.3333 0.6667 0.0000 1
]
|
0.001
|
0.0
|
mp-19140
|
K3MnO4
|
data_[K6Mn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.4986]
_cell_length_b [6.4986]
_cell_length_c [6.9176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [K3MnO4]
_chemical_formula_sum '[K6 Mn2 O8]'
_cell_volume [292.1392]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
K K1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
O O3 8 0.1520 0.1520 0.3595 1
]
|
0.486
|
0.0146
|
mp-2455
|
As2Os
|
data_[As4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.4193]
_cell_length_b [6.2098]
_cell_length_c [3.0433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [As2Os]
_chemical_formula_sum '[As4 Os2]'
_cell_volume [102.4136]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1709 0.3662 0.0000 1
Os Os1 2 0.0000 0.0000 0.0000 1
]
|
23.792
|
0.7168
|
mp-29566
|
CsNaGe2
|
data_[Cs8Na8Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5439]
_cell_length_b [9.7259]
_cell_length_c [13.3348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsNaGe2]
_chemical_formula_sum '[Cs8 Na8 Ge16]'
_cell_volume [1032.1043]
_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 0.3461 0.7040 0.4656 1
Cs Cs1 4 0.4917 0.5192 0.2221 1
Na Na2 4 0.0502 0.0359 0.1857 1
Na Na3 4 0.0542 0.1007 0.6037 1
Ge Ge4 4 0.0556 0.7226 0.1458 1
Ge Ge5 4 0.1866 0.1649 0.0110 1
Ge Ge6 4 0.2148 0.1896 0.8288 1
Ge Ge7 4 0.2337 0.0982 0.4410 1
]
|
29.686
|
0.8944
|
mp-561132
|
K2Ge2PbS6
|
data_[K8Ge8Pb4S24]
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
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4676]
_cell_length_b [14.6140]
_cell_length_c [9.1531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Ge2PbS6]
_chemical_formula_sum '[K8 Ge8 Pb4 S24]'
_cell_volume [1266.4165]
_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 0.0991 0.3628 0.0183 1
Ge Ge1 8 0.1839 0.1601 0.5593 1
Pb Pb2 4 0.0000 0.0113 0.2500 1
S S3 8 0.0436 0.1329 0.9619 1
S S4 8 0.2020 0.4518 0.3347 1
S S5 8 0.2204 0.3009 0.6627 1
]
|
2.565
|
0.0773
|
mp-28403
|
Ba2WO5
|
data_[Ba8W4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4437]
_cell_length_b [5.7579]
_cell_length_c [11.6003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2WO5]
_chemical_formula_sum '[Ba8 W4 O20]'
_cell_volume [497.1860]
_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 0.0223 0.2500 0.2145 1
Ba Ba1 4 0.1752 0.7500 0.4157 1
W W2 4 0.1773 0.7500 0.0653 1
O O3 8 0.1770 0.0104 0.6145 1
O O4 4 0.0000 0.0000 0.0000 1
O O5 4 0.0259 0.7500 0.1943 1
O O6 4 0.2242 0.2500 0.4098 1
]
|
0.0
|
0.0
|
mp-5175
|
NaInO2
|
data_[Na3In3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [R-3m]
_cell_length_a [3.2458]
_cell_length_b [3.2458]
_cell_length_c [16.2784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaInO2]
_chemical_formula_sum '[Na3 In3 O6]'
_cell_volume [148.5159]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
In In1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.2616 1
]
|
0.977
|
0.0294
|
mp-1194023
|
BaCo2(PO4)2
|
data_[Ba2Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2576]
_cell_length_b [5.0496]
_cell_length_c [9.3371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCo2(PO4)2]
_chemical_formula_sum '[Ba2 Co4 P4 O16]'
_cell_volume [388.9959]
_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 0.5000 0.0000 0.0000 1
Co Co1 4 0.1498 0.0673 0.2928 1
P P2 4 0.2349 0.5045 0.1359 1
O O3 4 0.0641 0.1122 0.6738 1
O O4 4 0.2410 0.6920 0.6554 1
O O5 4 0.2759 0.0558 0.4781 1
O O6 4 0.3569 0.1485 0.7343 1
]
|
0.0
|
0.0
|
mp-568263
|
GaSe
|
data_[Ga8Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.7743]
_cell_length_b [3.7743]
_cell_length_c [33.0090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [GaSe]
_chemical_formula_sum '[Ga8 Se8]'
_cell_volume [407.2319]
_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
[
Ga Ga0 2 0.0000 0.0000 0.0377 1
Ga Ga1 2 0.0000 0.0000 0.4638 1
Ga Ga2 2 0.3333 0.6667 0.2142 1
Ga Ga3 2 0.3333 0.6667 0.2881 1
Se Se4 2 0.0000 0.0000 0.1793 1
Se Se5 2 0.0000 0.0000 0.3231 1
Se Se6 2 0.3333 0.6667 0.4288 1
Se Se7 2 0.3333 0.6667 0.5726 1
]
|
16.478
|
0.4964
|
mp-639662
|
CrF5
|
data_[Cr4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [7.6641]
_cell_length_b [7.5308]
_cell_length_c [5.4910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [CrF5]
_chemical_formula_sum '[Cr4 F20]'
_cell_volume [316.9247]
_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 0.2575 0.0883 0.7500 1
F F1 8 0.1863 0.5509 0.0231 1
F F2 4 0.0811 0.2265 0.7500 1
F F3 4 0.3447 0.2500 0.0000 1
F F4 4 0.4698 0.0203 0.7500 1
]
|
2.568
|
0.0774
|
mp-27608
|
Be4TeO7
|
data_[Be16Te4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.5785]
_cell_length_b [7.5785]
_cell_length_c [7.5785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Be4TeO7]
_chemical_formula_sum '[Be16 Te4 O28]'
_cell_volume [435.2611]
_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
[
Be Be0 16 0.1271 0.1271 0.6271 1
Te Te1 4 0.0000 0.0000 0.0000 1
O O2 24 0.0000 0.0000 0.2530 1
O O3 4 0.2500 0.2500 0.7500 1
]
|
0.437
|
0.0132
|
mp-1191826
|
KBaAsSe3
|
data_[K4Ba4As4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5575]
_cell_length_b [9.2427]
_cell_length_c [9.4666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KBaAsSe3]
_chemical_formula_sum '[K4 Ba4 As4 Se12]'
_cell_volume [794.2360]
_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 0.4083 0.5802 0.7760 1
Ba Ba1 4 0.0832 0.2148 0.5351 1
As As2 4 0.2445 0.5430 0.3589 1
Se Se3 4 0.0227 0.5110 0.7227 1
Se Se4 4 0.2708 0.6055 0.1210 1
Se Se5 4 0.3553 0.1936 0.9052 1
]
|
13.274
|
0.3999
|
mp-683890
|
CsRe3(S2Br)2
|
data_[Cs4Re12S16Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4709]
_cell_length_b [18.9251]
_cell_length_c [10.1482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsRe3(S2Br)2]
_chemical_formula_sum '[Cs4 Re12 S16 Br8]'
_cell_volume [1133.1244]
_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 0.0503 0.1901 0.5586 1
Re Re1 4 0.1401 0.5804 0.6046 1
Re Re2 4 0.1745 0.0578 0.1551 1
Re Re3 4 0.2195 0.0058 0.9281 1
S S4 4 0.0851 0.5257 0.8049 1
S S5 4 0.1706 0.6198 0.3865 1
S S6 4 0.2328 0.1309 0.9777 1
S S7 4 0.4966 0.5163 0.6841 1
Br Br8 4 0.3195 0.6959 0.7419 1
Br Br9 4 0.4074 0.1389 0.3678 1
]
|
8.476
|
0.2554
|
mp-935811
|
KNbO3
|
data_[K1Nb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0292]
_cell_length_b [4.0292]
_cell_length_c [4.0292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KNbO3]
_chemical_formula_sum '[K1 Nb1 O3]'
_cell_volume [65.4110]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
Nb Nb1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
2.279
|
0.0687
|
mp-23508
|
Rb2CuCl4
|
data_[Rb8Cu4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [15.6726]
_cell_length_b [7.1363]
_cell_length_c [7.1477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Rb2CuCl4]
_chemical_formula_sum '[Rb8 Cu4 Cl16]'
_cell_volume [799.4301]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1390 0.0000 0.5000 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.0000 0.2256 0.2249 1
Cl Cl3 8 0.1504 0.0000 0.0000 1
]
|
9.155
|
0.2758
|
mp-20250
|
PdS
|
data_[Pd8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [6.4722]
_cell_length_b [6.4722]
_cell_length_c [6.6355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [PdS]
_chemical_formula_sum '[Pd8 S8]'
_cell_volume [277.9598]
_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
[
Pd Pd0 4 0.2574 0.5309 0.5000 1
Pd Pd1 2 0.0000 0.0000 0.2500 1
Pd Pd2 2 0.0000 0.5000 0.0000 1
S S3 8 0.1935 0.3075 0.2284 1
]
|
20.992
|
0.6324
|
mp-1199056
|
RbGe
|
data_[Rb32Ge32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [11.1102]
_cell_length_b [11.1102]
_cell_length_c [18.0553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [RbGe]
_chemical_formula_sum '[Rb32 Ge32]'
_cell_volume [2228.6867]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1210 0.1210 0.2500 1
Rb Rb1 16 0.1426 0.2500 0.8750 1
Ge Ge2 32 0.0600 0.0992 0.0502 1
]
|
23.135
|
0.697
|
mp-11191
|
CrSi2
|
data_[Cr3Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_422]
_cell_length_a [4.3656]
_cell_length_b [4.3656]
_cell_length_c [6.3120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [181]
_chemical_formula_structural [CrSi2]
_chemical_formula_sum '[Cr3 Si6]'
_cell_volume [104.1792]
_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
[
Cr Cr0 3 0.0000 0.5000 0.3333 1
Si Si1 6 0.1662 0.8338 0.6667 1
]
|
22.937
|
0.691
|
mp-4531
|
NaNO3
|
data_[Na6N6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0487]
_cell_length_b [5.0487]
_cell_length_c [16.3095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [NaNO3]
_chemical_formula_sum '[Na6 N6 O18]'
_cell_volume [360.0186]
_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
[
Na Na0 6 0.0000 0.0000 0.0000 1
N N1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.2493 0.2500 1
]
|
0.0
|
0.0
|
mp-8931
|
Rb2SnAs2
|
data_[Rb8Sn4As8]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.5106]
_cell_length_b [14.1340]
_cell_length_c [6.9507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Rb2SnAs2]
_chemical_formula_sum '[Rb8 Sn4 As8]'
_cell_volume [737.8519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1603 0.1447 0.5000 1
Sn Sn1 4 0.0000 0.5000 0.2500 1
As As2 8 0.1806 0.6032 0.0000 1
]
|
19.372
|
0.5836
|
mp-7258
|
K4SnO4
|
data_[K8Sn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5101]
_cell_length_b [6.5095]
_cell_length_c [9.7816]
_cell_angle_alpha [79.9847]
_cell_angle_beta [71.6465]
_cell_angle_gamma [67.2424]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4SnO4]
_chemical_formula_sum '[K8 Sn2 O8]'
_cell_volume [362.1631]
_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 0.0415 0.2738 0.3870 1
K K1 2 0.2385 0.2581 0.9780 1
K K2 2 0.4072 0.7627 0.8292 1
K K3 2 0.4859 0.2277 0.5605 1
Sn Sn4 2 0.1564 0.7777 0.2464 1
O O5 2 0.1568 0.0360 0.6436 1
O O6 2 0.1573 0.6376 0.0833 1
O O7 2 0.2973 0.5303 0.3769 1
O O8 2 0.3498 0.9665 0.1935 1
]
|
0.07
|
0.0021
|
mp-541688
|
K3GaTe3
|
data_[K12Ga4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6540]
_cell_length_b [13.7644]
_cell_length_c [11.3321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3GaTe3]
_chemical_formula_sum '[K12 Ga4 Te12]'
_cell_volume [1070.6260]
_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 0.1225 0.6899 0.9094 1
K K1 4 0.3353 0.0942 0.6004 1
K K2 4 0.3625 0.1145 0.0248 1
Ga Ga3 4 0.0653 0.0644 0.1652 1
Te Te4 4 0.1323 0.5553 0.2318 1
Te Te5 4 0.1645 0.6100 0.6285 1
Te Te6 4 0.3563 0.1869 0.3153 1
]
|
12.663
|
0.3815
|
mp-1958
|
SrTe
|
data_[Sr4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7117]
_cell_length_b [6.7117]
_cell_length_c [6.7117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrTe]
_chemical_formula_sum '[Sr4 Te4]'
_cell_volume [302.3374]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
]
|
1.756
|
0.0529
|
mp-1191008
|
Y3AlFeS7
|
data_[Y6Al2Fe2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.5170]
_cell_length_b [9.5170]
_cell_length_c [6.1960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Y3AlFeS7]
_chemical_formula_sum '[Y6 Al2 Fe2 S14]'
_cell_volume [486.0071]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.1529 0.7784 0.2772 1
Al Al1 2 0.3333 0.6667 0.8498 1
Fe Fe2 2 0.0000 0.0000 0.4291 1
S S3 6 0.0889 0.5189 0.0040 1
S S4 6 0.0917 0.8765 0.6745 1
S S5 2 0.3333 0.6667 0.4888 1
]
|
1.895
|
0.0571
|
mp-1087540
|
CdCu2SiTe4
|
data_[Cd2Cu4Si2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
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 [6.1689]
_cell_length_b [6.1689]
_cell_length_c [12.0408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [CdCu2SiTe4]
_chemical_formula_sum '[Cd2 Cu4 Si2 Te8]'
_cell_volume [458.2078]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 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 0.2304 0.2304 0.3656 1
]
|
26.598
|
0.8013
|
mp-18691
|
Rb2Ni3Se4
|
data_[Rb16Ni24Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.0637]
_cell_length_b [10.5657]
_cell_length_c [27.8864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Rb2Ni3Se4]
_chemical_formula_sum '[Rb16 Ni24 Se32]'
_cell_volume [1786.6091]
_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 0.4229 1
Ni Ni1 16 0.0000 0.0000 0.2496 1
Ni Ni2 8 0.0000 0.0000 0.0000 1
Se Se3 32 0.0024 0.1665 0.9452 1
]
|
21.699
|
0.6537
|
mp-18556
|
Rb2Cd3S4
|
data_[Rb8Cd12S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.3097]
_cell_length_b [10.6282]
_cell_length_c [6.6476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2Cd3S4]
_chemical_formula_sum '[Rb8 Cd12 S16]'
_cell_volume [1011.0137]
_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 0.0000 1
Rb Rb1 4 0.0345 0.7500 0.4770 1
Cd Cd2 8 0.2469 0.5932 0.1776 1
Cd Cd3 4 0.2073 0.2500 0.2403 1
S S4 8 0.1402 0.0373 0.3938 1
S S5 4 0.1435 0.7500 0.9547 1
S S6 4 0.1530 0.2500 0.8835 1
]
|
6.711
|
0.2022
|
mp-1193140
|
Cs2S5
|
data_[Cs8S20]
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 [P2_12_12_1]
_cell_length_a [6.8818]
_cell_length_b [7.2703]
_cell_length_c [18.5718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Cs2S5]
_chemical_formula_sum '[Cs8 S20]'
_cell_volume [929.2044]
_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 0.0754 0.7433 0.6634 1
Cs Cs1 4 0.1132 0.5777 0.0174 1
S S2 4 0.0342 0.2364 0.6540 1
S S3 4 0.0666 0.3961 0.3122 1
S S4 4 0.0692 0.6202 0.3817 1
S S5 4 0.0895 0.0755 0.0273 1
S S6 4 0.2488 0.1899 0.3510 1
]
|
5.376
|
0.162
|
mp-9173
|
TiO2
|
data_[Ti4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4596]
_cell_length_b [2.9662]
_cell_length_c [4.8806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiO2]
_chemical_formula_sum '[Ti4 O8]'
_cell_volume [136.9472]
_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 0.1368 0.2500 0.9286 1
O O1 4 0.0290 0.7500 0.7944 1
O O2 4 0.2322 0.7500 0.1366 1
]
|
0.032
|
0.001
|
mp-12046
|
Rb3Na(RuO4)2
|
data_[Rb3Na1Ru2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.2075]
_cell_length_b [6.2075]
_cell_length_c [8.0645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb3Na(RuO4)2]
_chemical_formula_sum '[Rb3 Na1 Ru2 O8]'
_cell_volume [269.1208]
_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 2 0.3333 0.6667 0.6591 1
Rb Rb1 1 0.0000 0.0000 0.0000 1
Na Na2 1 0.0000 0.0000 0.5000 1
Ru Ru3 2 0.3333 0.6667 0.2212 1
O O4 6 0.1780 0.3560 0.3075 1
O O5 2 0.3333 0.6667 0.0015 1
]
|
1.728
|
0.0521
|
mp-27852
|
Hg3(TeCl)2
|
data_[Hg12Te8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [9.4851]
_cell_length_b [9.4851]
_cell_length_c [9.4851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Hg3(TeCl)2]
_chemical_formula_sum '[Hg12 Te8 Cl8]'
_cell_volume [853.3459]
_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 12 0.0000 0.2500 0.3109 1
Te Te1 8 0.2187 0.2813 0.7187 1
Cl Cl2 8 0.0192 0.0192 0.0192 1
]
|
7.359
|
0.2217
|
mp-8207
|
Zn(PtO2)3
|
data_[Zn2Pt6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.1212]
_cell_length_b [9.9577]
_cell_length_c [3.1820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zn(PtO2)3]
_chemical_formula_sum '[Zn2 Pt6 O12]'
_cell_volume [225.6363]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.5000 0.0000 1
Pt Pt1 4 0.2500 0.2500 0.5000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
O O3 8 0.2113 0.1276 0.0000 1
O O4 4 0.0000 0.3509 0.5000 1
]
|
29.015
|
0.8742
|
mp-28569
|
NaInBr4
|
data_[Na4In4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.7742]
_cell_length_b [10.5424]
_cell_length_c [11.1300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaInBr4]
_chemical_formula_sum '[Na4 In4 Br16]'
_cell_volume [794.8602]
_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 0.0664 0.5249 0.6477 1
In In1 4 0.0411 0.2439 0.2884 1
Br Br2 4 0.1564 0.0510 0.4032 1
Br Br3 4 0.1674 0.2522 0.7100 1
Br Br4 4 0.1820 0.4434 0.3848 1
Br Br5 4 0.1985 0.2462 0.0831 1
]
|
0.008
|
0.0002
|
mp-1193412
|
KSnPS4
|
data_[K4Sn4P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9159]
_cell_length_b [12.2958]
_cell_length_c [11.1261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSnPS4]
_chemical_formula_sum '[K4 Sn4 P4 S16]'
_cell_volume [762.3233]
_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 0.3685 0.6008 0.1296 1
Sn Sn1 4 0.0692 0.1296 0.8852 1
P P2 4 0.0954 0.6602 0.3700 1
S S3 4 0.0748 0.0462 0.3004 1
S S4 4 0.1477 0.2384 0.6438 1
S S5 4 0.2801 0.5778 0.5720 1
S S6 4 0.3298 0.7497 0.8555 1
]
|
9.627
|
0.29
|
mp-20968
|
KFe(SO4)2
|
data_[K2Fe2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3166]
_cell_length_b [5.2231]
_cell_length_c [8.0249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KFe(SO4)2]
_chemical_formula_sum '[K2 Fe2 S4 O16]'
_cell_volume [347.3830]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Fe Fe1 2 0.0000 0.0000 0.5000 1
S S2 4 0.1318 0.5000 0.2977 1
O O3 8 0.0287 0.2673 0.3195 1
O O4 4 0.1870 0.5000 0.1301 1
O O5 4 0.2355 0.0000 0.5659 1
]
|
1.189
|
0.0358
|
mp-606510
|
CsTaI6
|
data_[Cs4Ta4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8408]
_cell_length_b [7.2700]
_cell_length_c [14.0672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsTaI6]
_chemical_formula_sum '[Cs4 Ta4 I24]'
_cell_volume [1386.2308]
_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 0.0868 0.7500 1
Ta Ta1 4 0.2500 0.2500 0.5000 1
I I2 8 0.0762 0.3982 0.3963 1
I I3 8 0.1500 0.0619 0.0348 1
I I4 8 0.2132 0.4089 0.6678 1
]
|
25.626
|
0.7721
|
mp-569764
|
RbCu2I3
|
data_[Rb4Cu8I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.8987]
_cell_length_b [5.4003]
_cell_length_c [11.2441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbCu2I3]
_chemical_formula_sum '[Rb4 Cu8 I12]'
_cell_volume [843.9525]
_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 0.1862 0.2500 0.5142 1
Cu Cu1 8 0.0082 0.0010 0.8379 1
I I2 4 0.1021 0.7500 0.3074 1
I I3 4 0.1086 0.2500 0.0107 1
I I4 4 0.1461 0.7500 0.7337 1
]
|
4.361
|
0.1314
|
mp-554540
|
Li5ReO6
|
data_[Li15Re3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_112]
_cell_length_a [5.0134]
_cell_length_b [5.0134]
_cell_length_c [14.0640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [151]
_chemical_formula_structural [Li5ReO6]
_chemical_formula_sum '[Li15 Re3 O18]'
_cell_volume [306.1294]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0867 0.5433 0.5000 1
Li Li1 3 0.1003 0.2005 0.1667 1
Li Li2 3 0.1111 0.2222 0.6667 1
Li Li3 3 0.4444 0.2222 0.5000 1
Li Li4 3 0.4446 0.2223 0.0000 1
Re Re5 3 0.1129 0.5565 0.0000 1
O O6 6 0.1091 0.2466 0.9216 1
O O7 6 0.1368 0.5538 0.2564 1
O O8 6 0.4451 0.1979 0.7446 1
]
|
1.67
|
0.0503
|
mp-27805
|
Ba3SiS5
|
data_[Ba12Si4S20]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0785]
_cell_length_b [9.5374]
_cell_length_c [8.6575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3SiS5]
_chemical_formula_sum '[Ba12 Si4 S20]'
_cell_volume [997.3177]
_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 0.1820 0.5194 0.0769 1
Ba Ba1 4 0.0216 0.7500 0.6139 1
Si Si2 4 0.0972 0.2500 0.8060 1
S S3 8 0.0554 0.0661 0.6852 1
S S4 4 0.0060 0.2500 0.0135 1
S S5 4 0.2290 0.7500 0.3496 1
S S6 4 0.2344 0.2500 0.3171 1
]
|
0.226
|
0.0068
|
mp-3056
|
NaTlO2
|
data_[Na3Tl3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3686]
_cell_length_b [3.3686]
_cell_length_c [16.3668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaTlO2]
_chemical_formula_sum '[Na3 Tl3 O6]'
_cell_volume [160.8354]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Tl Tl1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.2575 1
]
|
14.19
|
0.4275
|
mp-3922
|
AgSbS2
|
data_[Ag8Sb8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7947]
_cell_length_b [4.6209]
_cell_length_c [13.2468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgSbS2]
_chemical_formula_sum '[Ag8 Sb8 S16]'
_cell_volume [774.6791]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0059 0.2500 1
Ag Ag1 4 0.0000 0.5000 0.0000 1
Sb Sb2 8 0.2455 0.4742 0.8728 1
S S3 8 0.1086 0.1920 0.4142 1
S S4 8 0.1442 0.3480 0.6994 1
]
|
16.328
|
0.4919
|
mp-917
|
CaC2
|
data_[Ca4C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1578]
_cell_length_b [3.8306]
_cell_length_c [7.4158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaC2]
_chemical_formula_sum '[Ca4 C8]'
_cell_volume [194.4780]
_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 0.2026 0.0000 0.2465 1
C C1 4 0.0481 0.5000 0.9417 1
C C2 4 0.0792 0.0000 0.5643 1
]
|
0.0
|
0.0
|
mp-7388
|
NaAuF4
|
data_[Na4Au4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.5793]
_cell_length_b [5.5793]
_cell_length_c [10.4212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [NaAuF4]
_chemical_formula_sum '[Na4 Au4 F16]'
_cell_volume [324.3945]
_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 0.0000 0.2500 1
Au Au1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1750 0.3250 0.1315 1
]
|
0.004
|
0.0001
|
mp-613162
|
CsSnSe3
|
data_[Cs2Sn2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1607]
_cell_length_b [7.5952]
_cell_length_c [8.1072]
_cell_angle_alpha [97.8882]
_cell_angle_beta [115.0800]
_cell_angle_gamma [107.5658]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsSnSe3]
_chemical_formula_sum '[Cs2 Sn2 Se6]'
_cell_volume [362.3351]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.2278 0.1913 0.8556 1
Sn Sn1 2 0.2207 0.5100 0.4266 1
Se Se2 2 0.1854 0.6115 0.1233 1
Se Se3 2 0.2245 0.6980 0.7165 1
Se Se4 2 0.3393 0.2264 0.4384 1
]
|
17.91
|
0.5396
|
mp-559911
|
V4S9Br4
|
data_[V8S18Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [10.9390]
_cell_length_b [10.9390]
_cell_length_c [7.2613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [V4S9Br4]
_chemical_formula_sum '[V8 S18 Br8]'
_cell_volume [868.9096]
_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 8 0.1367 0.3633 0.6223 1
S S1 8 0.0000 0.1935 0.6100 1
S S2 8 0.0000 0.2869 0.8489 1
S S3 2 0.0000 0.5000 0.4799 1
Br Br4 8 0.1980 0.3020 0.2850 1
]
|
24.221
|
0.7297
|
mp-541014
|
Cs3Sb2I9
|
data_[Cs3Sb2I9]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [8.5175]
_cell_length_b [8.5175]
_cell_length_c [10.5296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs3Sb2I9]
_chemical_formula_sum '[Cs3 Sb2 I9]'
_cell_volume [661.5533]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.3286 1
Cs Cs1 1 0.0000 0.0000 0.0000 1
Sb Sb2 2 0.3333 0.6667 0.8119 1
I I3 6 0.1678 0.3356 0.6634 1
I I4 3 0.0000 0.5000 0.0000 1
]
|
21.844
|
0.6581
|
mp-616597
|
ReHgO4
|
data_[Re4Hg4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6901]
_cell_length_b [5.0775]
_cell_length_c [15.1547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReHgO4]
_chemical_formula_sum '[Re4 Hg4 O16]'
_cell_volume [413.1924]
_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
[
Re Re0 4 0.1432 0.1442 0.1557 1
Hg Hg1 4 0.3900 0.1725 0.4390 1
O O2 4 0.1090 0.0186 0.6387 1
O O3 4 0.1559 0.5112 0.3641 1
O O4 4 0.2775 0.0181 0.0767 1
O O5 4 0.3315 0.0739 0.2693 1
]
|
1.253
|
0.0378
|
mp-9794
|
Rb2GeSe3
|
data_[Rb8Ge4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [13.9898]
_cell_length_b [7.2048]
_cell_length_c [10.0705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2GeSe3]
_chemical_formula_sum '[Rb8 Ge4 Se12]'
_cell_volume [838.3921]
_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 0.0876 0.5000 0.3708 1
Rb Rb1 4 0.1888 0.0000 0.8191 1
Ge Ge2 4 0.1196 0.0000 0.1849 1
Se Se3 4 0.0000 0.2482 0.0000 1
Se Se4 4 0.1124 0.0000 0.4076 1
Se Se5 4 0.2011 0.5000 0.7753 1
]
|
8.336
|
0.2511
|
mp-12368
|
SbS2NF6
|
data_[Sb2S4N2F12]
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
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8105]
_cell_length_b [6.9335]
_cell_length_c [5.5123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SbS2NF6]
_chemical_formula_sum '[Sb2 S4 N2 F12]'
_cell_volume [374.7928]
_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
[
Sb Sb0 2 0.0000 0.0000 0.0000 1
S S1 4 0.1402 0.5000 0.6134 1
N N2 2 0.0000 0.5000 0.5000 1
F F3 8 0.1137 0.1957 0.1489 1
F F4 4 0.1132 0.0000 0.7219 1
]
|
2.34
|
0.0705
|
mp-20078
|
Pb2O3
|
data_[Pb8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6007]
_cell_length_b [5.6810]
_cell_length_c [7.8506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pb2O3]
_chemical_formula_sum '[Pb8 O12]'
_cell_volume [312.2038]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0886 0.7456 0.6171 1
Pb Pb1 4 0.3877 0.2417 0.3539 1
O O2 4 0.0663 0.5675 0.8596 1
O O3 4 0.1906 0.0912 0.0504 1
O O4 4 0.3687 0.6269 0.2651 1
]
|
21.389
|
0.6444
|
mp-541878
|
K2Ge2S5
|
data_[K16Ge16S40]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.3143]
_cell_length_b [15.3417]
_cell_length_c [8.8114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Ge2S5]
_chemical_formula_sum '[K16 Ge16 S40]'
_cell_volume [2005.1124]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1357 0.0771 0.6168 1
K K1 8 0.1581 0.3717 0.8796 1
Ge Ge2 8 0.0689 0.2005 0.1094 1
Ge Ge3 8 0.1039 0.3705 0.4053 1
S S4 8 0.0379 0.2825 0.5501 1
S S5 8 0.1272 0.1191 0.9672 1
S S6 8 0.1730 0.2860 0.2600 1
S S7 8 0.2037 0.4465 0.5584 1
S S8 4 0.0000 0.1138 0.2500 1
S S9 4 0.0000 0.4557 0.2500 1
]
|
1.318
|
0.0397
|
mp-8275
|
CdGeO3
|
data_[Cd6Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.1944]
_cell_length_b [5.1944]
_cell_length_c [15.2569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CdGeO3]
_chemical_formula_sum '[Cd6 Ge6 O18]'
_cell_volume [356.5089]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 6 0.0000 0.0000 0.3674 1
Ge Ge1 6 0.0000 0.0000 0.1595 1
O O2 18 0.0107 0.3940 0.4290 1
]
|
1.755
|
0.0529
|
mp-30005
|
Rb6Br4O
|
data_[Rb36Br24O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.0999]
_cell_length_b [13.0999]
_cell_length_c [16.5747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Rb6Br4O]
_chemical_formula_sum '[Rb36 Br24 O6]'
_cell_volume [2463.2631]
_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 36 0.0259 0.1807 0.4039 1
Br Br1 18 0.0000 0.3715 0.2500 1
Br Br2 6 0.0000 0.0000 0.2500 1
O O3 6 0.0000 0.0000 0.0000 1
]
|
5.213
|
0.1571
|
mp-28407
|
SBr2O
|
data_[S8Br16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.7987]
_cell_length_b [4.1174]
_cell_length_c [18.4037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [SBr2O]
_chemical_formula_sum '[S8 Br16 O8]'
_cell_volume [894.0375]
_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
[
S S0 4 0.0174 0.1221 0.9814 1
S S1 4 0.2377 0.6277 0.8160 1
Br Br2 4 0.0567 0.9879 0.0980 1
Br Br3 4 0.0889 0.8675 0.2959 1
Br Br4 4 0.1563 0.6357 0.4987 1
Br Br5 4 0.1933 0.5022 0.6998 1
O O6 4 0.0957 0.3747 0.9604 1
O O7 4 0.1608 0.8803 0.8390 1
]
|
0.06
|
0.0018
|
mp-28722
|
Pt(SCl3)2
|
data_[Pt1S2Cl6]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8949]
_cell_length_b [6.9492]
_cell_length_c [8.3991]
_cell_angle_alpha [104.0987]
_cell_angle_beta [96.9960]
_cell_angle_gamma [92.9810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pt(SCl3)2]
_chemical_formula_sum '[Pt1 S2 Cl6]'
_cell_volume [274.0364]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pt Pt0 1 0.5000 0.5000 0.5000 1
S S1 2 0.2169 0.2738 0.2959 1
Cl Cl2 2 0.2233 0.3731 0.6634 1
Cl Cl3 2 0.2505 0.3215 0.0691 1
Cl Cl4 2 0.4073 0.0145 0.2814 1
]
|
2.695
|
0.0812
|
mp-557107
|
NiB4O7
|
data_[Ni4B16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.9263]
_cell_length_b [6.4388]
_cell_length_c [5.2184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NiB4O7]
_chemical_formula_sum '[Ni4 B16 O28]'
_cell_volume [367.1247]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.2538 0.7500 1
B B1 8 0.1161 0.1867 0.2500 1
B B2 8 0.2018 0.5000 0.0000 1
O O3 16 0.1268 0.3151 0.0231 1
O O4 8 0.2218 0.0235 0.2500 1
O O5 4 0.0000 0.0702 0.2500 1
]
|
0.0
|
0.0
|
mp-1190183
|
Li2CaTa2O7
|
data_[Li8Ca4Ta8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [18.0151]
_cell_length_b [5.5027]
_cell_length_c [5.5146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Li2CaTa2O7]
_chemical_formula_sum '[Li8 Ca4 Ta8 O28]'
_cell_volume [546.6637]
_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 8 0.2369 0.5000 0.0000 1
Ca Ca1 4 0.0000 0.2510 0.2500 1
Ta Ta2 8 0.1132 0.2458 0.7500 1
O O3 8 0.0847 0.0000 0.0000 1
O O4 8 0.1201 0.5000 0.0000 1
O O5 8 0.2154 0.1970 0.7500 1
O O6 4 0.0000 0.3303 0.7500 1
]
|
0.093
|
0.0028
|
mp-1105628
|
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 0.8775
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
]
|
11.065
|
0.3334
|
mp-541875
|
K3SnSe3
|
data_[K12Sn4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1286]
_cell_length_b [12.8559]
_cell_length_c [8.9501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3SnSe3]
_chemical_formula_sum '[K12 Sn4 Se12]'
_cell_volume [947.2649]
_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 0.0018 0.6644 0.5137 1
K K1 4 0.2247 0.0687 0.7114 1
K K2 4 0.4411 0.7125 0.3110 1
Sn Sn3 4 0.3410 0.0081 0.3714 1
Se Se4 4 0.1719 0.6288 0.9301 1
Se Se5 4 0.2416 0.1911 0.3792 1
Se Se6 4 0.3460 0.5289 0.5960 1
]
|
14.062
|
0.4237
|
mp-29476
|
Cu3SbSe3
|
data_[Cu12Sb4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0467]
_cell_length_b [10.5843]
_cell_length_c [6.9162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cu3SbSe3]
_chemical_formula_sum '[Cu12 Sb4 Se12]'
_cell_volume [589.0477]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.0995 0.0461 0.2535 1
Cu Cu1 4 0.1918 0.2500 0.4339 1
Sb Sb2 4 0.2446 0.2500 0.8909 1
Se Se3 8 0.1560 0.0625 0.6512 1
Se Se4 4 0.0017 0.7500 0.8590 1
]
|
23.769
|
0.7161
|
mp-1078191
|
Ba2TeO
|
data_[Ba4Te2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.0967]
_cell_length_b [5.0967]
_cell_length_c [10.1348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Ba2TeO]
_chemical_formula_sum '[Ba4 Te2 O2]'
_cell_volume [263.2619]
_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 0.5000 1
Ba Ba1 2 0.0000 0.5000 0.1662 1
Te Te2 2 0.0000 0.5000 0.7995 1
O O3 2 0.0000 0.5000 0.4115 1
]
|
6.718
|
0.2024
|
mp-14398
|
CaSn(BO3)2
|
data_[Ca3Sn3B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.9197]
_cell_length_b [4.9197]
_cell_length_c [16.3425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaSn(BO3)2]
_chemical_formula_sum '[Ca3 Sn3 B6 O18]'
_cell_volume [342.5550]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0000 0.0000 0.0000 1
Sn Sn1 3 -0.0000 0.0000 0.5000 1
B B2 6 0.0000 0.0000 0.2393 1
O O3 18 0.0279 0.2947 0.2420 1
]
|
0.0
|
0.0
|
mp-17324
|
ZrSnS3
|
data_[Zr4Sn4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4408]
_cell_length_b [3.7444]
_cell_length_c [14.0860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrSnS3]
_chemical_formula_sum '[Zr4 Sn4 S12]'
_cell_volume [497.9425]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.1590 0.2500 0.9518 1
Sn Sn1 4 0.0520 0.2500 0.3322 1
S S2 4 0.0118 0.2500 0.1061 1
S S3 4 0.1745 0.2500 0.5060 1
S S4 4 0.2309 0.7500 0.2866 1
]
|
25.407
|
0.7655
|
mp-558244
|
As(IF3)2
|
data_[As4I8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1212]
_cell_length_b [10.0791]
_cell_length_c [5.9813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [As(IF3)2]
_chemical_formula_sum '[As4 I8 F24]'
_cell_volume [709.2047]
_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 0.1932 0.5000 0.4407 1
I I1 8 0.0801 0.1613 0.8899 1
F F2 8 0.1687 0.3767 0.6251 1
F F3 8 0.2232 0.3778 0.2519 1
F F4 4 0.0528 0.5000 0.2887 1
F F5 4 0.1616 0.0000 0.4218 1
]
|
0.135
|
0.0041
|
mp-18115
|
K2Sn2Hg3S8
|
data_[K8Sn8Hg12S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [20.0460]
_cell_length_b [10.0296]
_cell_length_c [8.9190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [K2Sn2Hg3S8]
_chemical_formula_sum '[K8 Sn8 Hg12 S32]'
_cell_volume [1793.1836]
_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 0.1177 0.2938 0.1533 1
Sn Sn1 8 0.1360 0.2867 0.6620 1
Hg Hg2 8 0.2470 0.0396 0.3523 1
Hg Hg3 4 0.0000 0.0000 0.0156 1
S S4 8 0.0329 0.2724 0.5122 1
S S5 8 0.1281 0.4878 0.8145 1
S S6 8 0.1330 0.0855 0.8161 1
S S7 8 0.2329 0.2874 0.5084 1
]
|
6.417
|
0.1933
|
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