Material ID
string | Reduced Formula
string | CIF
string | SLME
string | norm_SLME
string |
|---|---|---|---|---|
mp-1080131
|
Cu2SiHgTe4
|
data_[Cu4Si2Hg2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.2000]
_cell_length_b [6.2000]
_cell_length_c [11.9719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Cu2SiHgTe4]
_chemical_formula_sum '[Cu4 Si2 Hg2 Te8]'
_cell_volume [460.1985]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.5000 0.2500 1
Si Si1 2 0.0000 0.0000 0.5000 1
Hg Hg2 2 0.0000 0.0000 0.0000 1
Te Te3 8 0.2286 0.2286 0.3645 1
]
|
16.065
|
0.484
|
mp-1205352
|
BaPd(SeO3)2
|
data_[Ba4Pd4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.2993]
_cell_length_b [5.3137]
_cell_length_c [16.2616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaPd(SeO3)2]
_chemical_formula_sum '[Ba4 Pd4 Se8 O24]'
_cell_volume [716.8728]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.4755 0.2500 1
Pd Pd1 4 0.0000 0.5000 0.0000 1
Se Se2 8 0.1306 0.0072 0.0933 1
O O3 8 0.0250 0.2785 0.6015 1
O O4 8 0.0363 0.2137 0.4180 1
O O5 8 0.1783 0.0486 0.1947 1
]
|
0.661
|
0.0199
|
mp-28710
|
BaGe2S5
|
data_[Ba16Ge32S80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [15.0920]
_cell_length_b [15.0920]
_cell_length_c [15.0920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [BaGe2S5]
_chemical_formula_sum '[Ba16 Ge32 S80]'
_cell_volume [3437.4740]
_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
[
Ba Ba0 16 0.1250 0.1250 0.1250 1
Ge Ge1 32 0.0831 0.0831 0.4169 1
S S2 48 0.0000 0.0000 0.3270 1
S S3 32 0.0846 0.0846 0.9154 1
]
|
1.512
|
0.0456
|
mp-621092
|
Tl2Pt(CN)4
|
data_[Tl4Pt2C8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3334]
_cell_length_b [7.3978]
_cell_length_c [10.0505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2Pt(CN)4]
_chemical_formula_sum '[Tl4 Pt2 C8 N8]'
_cell_volume [434.6827]
_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 4 0.3112 0.1534 0.0815 1
Pt Pt1 2 0.0000 0.0000 0.5000 1
C C2 4 0.0072 0.5019 0.2004 1
C C3 4 0.2778 0.6585 0.0657 1
N N4 4 0.0154 0.0064 0.8186 1
N N5 4 0.4312 0.7384 0.6065 1
]
|
0.719
|
0.0217
|
mp-567273
|
HfI4
|
data_[Hf8I32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.5954]
_cell_length_b [12.5954]
_cell_length_c [12.5954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [HfI4]
_chemical_formula_sum '[Hf8 I32]'
_cell_volume [1998.1759]
_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
[
Hf Hf0 8 0.1274 0.1274 0.1274 1
I I1 24 0.0040 0.2487 0.0076 1
I I2 8 0.2488 0.2488 0.2488 1
]
|
0.0
|
0.0
|
mp-3807
|
Al2CdSe4
|
data_[Al16Cd8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.8444]
_cell_length_b [10.8444]
_cell_length_c [10.8444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Al2CdSe4]
_chemical_formula_sum '[Al16 Cd8 Se32]'
_cell_volume [1275.2960]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 16 0.1250 0.1250 0.6250 1
Cd Cd1 8 0.0000 0.0000 0.0000 1
Se Se2 32 0.1113 0.3887 0.1113 1
]
|
14.215
|
0.4283
|
mp-4425
|
Ta2Pt3Se8
|
data_[Ta4Pt6Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [11.1048]
_cell_length_b [15.3283]
_cell_length_c [3.5889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ta2Pt3Se8]
_chemical_formula_sum '[Ta4 Pt6 Se16]'
_cell_volume [610.9009]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.1975 0.1265 0.5000 1
Pt Pt1 4 0.1481 0.7243 0.0000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
Se Se3 4 0.0276 0.1582 0.0000 1
Se Se4 4 0.0706 0.6278 0.5000 1
Se Se5 4 0.2210 0.0023 0.0000 1
Se Se6 4 0.2302 0.2928 0.5000 1
]
|
29.923
|
0.9015
|
mp-505465
|
As2Pb2O5
|
data_[As8Pb8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
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 [8.5858]
_cell_length_b [5.7156]
_cell_length_c [13.6791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2Pb2O5]
_chemical_formula_sum '[As8 Pb8 O20]'
_cell_volume [634.6659]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1166 0.6280 0.3707 1
As As1 4 0.3868 0.1312 0.0630 1
Pb Pb2 4 0.1419 0.6564 0.1196 1
Pb Pb3 4 0.3497 0.1566 0.2989 1
O O4 4 0.0703 0.5007 0.7000 1
O O5 4 0.1793 0.1120 0.9669 1
O O6 4 0.2397 0.5492 0.2938 1
O O7 4 0.3478 0.1637 0.6477 1
O O8 4 0.3794 0.6197 0.6380 1
]
|
0.05
|
0.0015
|
mp-19138
|
BaNiO3
|
data_[Ba2Ni2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6766]
_cell_length_b [5.6766]
_cell_length_c [4.7820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaNiO3]
_chemical_formula_sum '[Ba2 Ni2 O6]'
_cell_volume [133.4492]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.7500 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
O O2 6 0.1466 0.2931 0.2500 1
]
|
2.099
|
0.0632
|
mp-572598
|
Cs2Ge2S5
|
data_[Cs16Ge16S40]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.9486]
_cell_length_b [16.0578]
_cell_length_c [9.5735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2Ge2S5]
_chemical_formula_sum '[Cs16 Ge16 S40]'
_cell_volume [2365.3129]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1328 0.0739 0.1374 1
Cs Cs1 8 0.1542 0.3648 0.3686 1
Ge Ge2 8 0.0642 0.2050 0.6196 1
Ge Ge3 8 0.1023 0.3676 0.8943 1
S S4 8 0.0395 0.2833 0.0266 1
S S5 8 0.1167 0.1299 0.4803 1
S S6 8 0.1667 0.2855 0.7599 1
S S7 8 0.1983 0.4404 0.0375 1
S S8 4 0.0000 0.1210 0.7500 1
S S9 4 0.0000 0.4481 0.7500 1
]
|
0.921
|
0.0277
|
mp-17708
|
Ge3Sb2O9
|
data_[Ge6Sb4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.0881]
_cell_length_b [7.0881]
_cell_length_c [9.6871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ge3Sb2O9]
_chemical_formula_sum '[Ge6 Sb4 O18]'
_cell_volume [421.4909]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 6 0.0803 0.2896 0.2500 1
Sb Sb1 4 0.3333 0.6667 0.9858 1
O O2 12 0.0980 0.4333 0.1004 1
O O3 6 0.0723 0.2640 0.7500 1
]
|
0.0
|
0.0
|
mp-22633
|
Pb3O4
|
data_[Pb12O16]
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 [P4_2/mbc]
_cell_length_a [8.8940]
_cell_length_b [8.8940]
_cell_length_c [6.6460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Pb3O4]
_chemical_formula_sum '[Pb12 O16]'
_cell_volume [525.7169]
_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 8 0.1444 0.1634 0.0000 1
Pb Pb1 4 0.0000 0.5000 0.2500 1
O O2 8 0.0943 0.6351 0.0000 1
O O3 8 0.1714 0.3286 0.2500 1
]
|
18.984
|
0.5719
|
mp-669377
|
Ba2CaWN4
|
data_[Ba32Ca16W16N64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [10.9541]
_cell_length_b [12.1084]
_cell_length_c [18.0792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ba2CaWN4]
_chemical_formula_sum '[Ba32 Ca16 W16 N64]'
_cell_volume [2397.9569]
_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
[
Ba Ba0 16 0.0000 0.0000 0.1115 1
Ba Ba1 16 0.0699 0.2500 0.7500 1
Ca Ca2 16 0.0000 0.0000 0.3384 1
W W3 16 0.0000 0.2427 0.0000 1
N N4 32 0.0094 0.1666 0.5848 1
N N5 32 0.1103 0.4011 0.2580 1
]
|
6.169
|
0.1859
|
mp-557835
|
TlF
|
data_[Tl2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.6889]
_cell_length_b [3.6889]
_cell_length_c [6.2236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TlF]
_chemical_formula_sum '[Tl2 F2]'
_cell_volume [84.6917]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.5000 0.7442 1
F F1 2 0.0000 0.5000 0.1358 1
]
|
0.004
|
0.0001
|
mp-557698
|
K4Na2TeO6
|
data_[K8Na4Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7662]
_cell_length_b [10.0624]
_cell_length_c [7.3378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4Na2TeO6]
_chemical_formula_sum '[K8 Na4 Te2 O12]'
_cell_volume [420.2326]
_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 0.3128 0.5122 0.0667 1
K K1 4 0.4984 0.1772 0.9858 1
Na Na2 4 0.0121 0.2420 0.2857 1
Te Te3 2 0.0000 0.0000 0.0000 1
O O4 4 0.1117 0.5083 0.2985 1
O O5 4 0.2222 0.1504 0.1565 1
O O6 4 0.2510 0.6292 0.6975 1
]
|
0.158
|
0.0048
|
mp-608555
|
Cs2SnCl6
|
data_[Cs8Sn4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4931]
_cell_length_b [10.4931]
_cell_length_c [10.4931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2SnCl6]
_chemical_formula_sum '[Cs8 Sn4 Cl24]'
_cell_volume [1155.3407]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2338 1
]
|
0.036
|
0.0011
|
mp-22975
|
Rb2TeCl6
|
data_[Rb8Te4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2855]
_cell_length_b [10.2855]
_cell_length_c [10.2855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2TeCl6]
_chemical_formula_sum '[Rb8 Te4 Cl24]'
_cell_volume [1088.1173]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Te Te1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2477 1
]
|
0.593
|
0.0179
|
mp-10336
|
BaYCuTe3
|
data_[Ba4Y4Cu4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4426]
_cell_length_b [14.9895]
_cell_length_c [11.4498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaYCuTe3]
_chemical_formula_sum '[Ba4 Y4 Cu4 Te12]'
_cell_volume [762.4775]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2494 0.7500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.4675 0.2500 1
Te Te3 8 0.0000 0.3636 0.0612 1
Te Te4 4 0.0000 0.0703 0.2500 1
]
|
18.261
|
0.5502
|
mp-27935
|
AlICl6
|
data_[Al2I2Cl12]
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 [P2_1]
_cell_length_a [6.1740]
_cell_length_b [11.2005]
_cell_length_c [7.1629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [AlICl6]
_chemical_formula_sum '[Al2 I2 Cl12]'
_cell_volume [489.4634]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.4141 0.4097 0.4841 1
I I1 2 0.0049 0.7540 0.1957 1
Cl Cl2 2 0.2103 0.1297 0.0191 1
Cl Cl3 2 0.2281 0.9012 0.4894 1
Cl Cl4 2 0.2745 0.7917 0.0074 1
Cl Cl5 2 0.3015 0.4514 0.1981 1
Cl Cl6 2 0.3044 0.2298 0.5472 1
Cl Cl7 2 0.3197 0.5315 0.6811 1
]
|
0.877
|
0.0264
|
mp-1006888
|
KYS2
|
data_[K3Y3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0447]
_cell_length_b [4.0447]
_cell_length_c [21.9405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KYS2]
_chemical_formula_sum '[K3 Y3 S6]'
_cell_volume [310.8459]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 -0.0000 -0.0000 0.5000 1
Y Y1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.7342 1
]
|
0.009
|
0.0003
|
mp-30294
|
Sr2SnS4
|
data_[Sr8Sn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [10.0637]
_cell_length_b [10.4258]
_cell_length_c [7.3050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Sr2SnS4]
_chemical_formula_sum '[Sr8 Sn4 S16]'
_cell_volume [766.4575]
_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 0.7919 1
Sr Sr1 4 0.2500 0.3103 0.8317 1
Sn Sn2 4 0.2500 0.2240 0.3200 1
S S3 8 0.0566 0.2276 0.1279 1
S S4 4 0.2500 0.0629 0.5534 1
S S5 4 0.2500 0.4291 0.4765 1
]
|
1.144
|
0.0345
|
mp-25265
|
VPO5
|
data_[V4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5781]
_cell_length_b [6.1632]
_cell_length_c [7.0720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VPO5]
_chemical_formula_sum '[V4 P4 O20]'
_cell_volume [330.2964]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1709 0.2500 0.7658 1
P P1 4 0.1198 0.7500 0.8801 1
O O2 8 0.1255 0.5510 0.7527 1
O O3 4 0.0492 0.2500 0.0030 1
O O4 4 0.1307 0.7500 0.3418 1
O O5 4 0.2159 0.2500 0.5096 1
]
|
4.961
|
0.1495
|
mp-573316
|
CsPt2Se3
|
data_[Cs6Pt12Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4430]
_cell_length_b [7.4430]
_cell_length_c [21.6347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsPt2Se3]
_chemical_formula_sum '[Cs6 Pt12 Se18]'
_cell_volume [1037.9467]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 6 0.0000 0.0000 0.1997 1
Pt Pt1 9 0.0000 0.5000 0.0000 1
Pt Pt2 3 0.0000 0.0000 0.0000 1
Se Se3 18 0.0083 0.5042 0.2759 1
]
|
28.202
|
0.8497
|
mp-2008
|
FeAs2
|
data_[Fe2As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.2461]
_cell_length_b [5.9602]
_cell_length_c [2.8739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [FeAs2]
_chemical_formula_sum '[Fe2 As4]'
_cell_volume [89.8602]
_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
As As1 4 0.1788 0.3628 0.0000 1
]
|
22.761
|
0.6857
|
mp-27419
|
LiBiF6
|
data_[Li3Bi3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0623]
_cell_length_b [5.0623]
_cell_length_c [13.9966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiBiF6]
_chemical_formula_sum '[Li3 Bi3 F18]'
_cell_volume [310.6340]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 0.0000 0.5000 1
Bi Bi1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0035 0.6462 0.2494 1
]
|
0.0
|
0.0
|
mp-947
|
Au2S
|
data_[Au4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [5.2740]
_cell_length_b [5.2740]
_cell_length_c [5.2740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [Au2S]
_chemical_formula_sum '[Au4 S2]'
_cell_volume [146.6952]
_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
[
Au Au0 4 0.2500 0.2500 0.7500 1
S S1 2 0.0000 0.0000 0.0000 1
]
|
3.878
|
0.1168
|
mp-35596
|
Fe2NiO4
|
data_[Fe8Ni4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8777]
_cell_length_b [5.8814]
_cell_length_c [8.2598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Fe2NiO4]
_chemical_formula_sum '[Fe8 Ni4 O16]'
_cell_volume [285.5341]
_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
[
Fe Fe0 4 0.0000 0.2500 0.8775 1
Fe Fe1 4 0.2500 0.2500 0.2500 1
Ni Ni2 4 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.0135 0.2523 1
O O4 8 0.2404 0.2500 0.4916 1
]
|
0.738
|
0.0222
|
mp-28650
|
CsBr2F
|
data_[Cs1Br2F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2784]
_cell_length_b [4.2784]
_cell_length_c [7.2995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsBr2F]
_chemical_formula_sum '[Cs1 Br2 F1]'
_cell_volume [133.6134]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Br Br1 2 0.5000 0.5000 0.3371 1
F F2 1 0.5000 0.5000 0.0000 1
]
|
1.532
|
0.0462
|
mp-1205354
|
Sc2Se3
|
data_[Sc32Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.7355]
_cell_length_b [10.9008]
_cell_length_c [23.1108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Sc2Se3]
_chemical_formula_sum '[Sc32 Se48]'
_cell_volume [1948.7922]
_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
[
Sc Sc0 16 0.0000 0.0000 0.0830 1
Sc Sc1 16 0.0000 0.0000 0.2512 1
Se Se2 32 0.0053 0.2470 0.0815 1
Se Se3 16 0.0045 0.2500 0.2500 1
]
|
8.516
|
0.2566
|
mp-1197432
|
CsHgCl3
|
data_[Cs8Hg8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5520]
_cell_length_b [15.7079]
_cell_length_c [10.9689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsHgCl3]
_chemical_formula_sum '[Cs8 Hg8 Cl24]'
_cell_volume [1349.4681]
_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 0.0043 0.2478 0.7474 1
Cs Cs1 2 0.5000 0.0000 0.0000 1
Cs Cs2 2 0.5000 0.0000 0.5000 1
Hg Hg3 4 0.4929 0.2434 0.2430 1
Hg Hg4 2 0.0000 0.0000 0.0000 1
Hg Hg5 2 0.0000 0.0000 0.5000 1
Cl Cl6 4 0.0089 0.0015 0.2871 1
Cl Cl7 4 0.2251 0.6103 0.6147 1
Cl Cl8 4 0.2399 0.1246 0.1127 1
Cl Cl9 4 0.2678 0.6332 0.1372 1
Cl Cl10 4 0.2786 0.1345 0.6387 1
Cl Cl11 4 0.4794 0.7494 0.4932 1
]
|
8.139
|
0.2452
|
mp-504564
|
Si(PbS2)2
|
data_[Si4Pb8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6366]
_cell_length_b [6.8332]
_cell_length_c [16.8451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Si(PbS2)2]
_chemical_formula_sum '[Si4 Pb8 S16]'
_cell_volume [724.4059]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.2113 0.7429 0.3981 1
Pb Pb1 4 0.2423 0.2063 0.5211 1
Pb Pb2 4 0.2644 0.1719 0.7895 1
S S3 4 0.0070 0.5103 0.8608 1
S S4 4 0.0162 0.0084 0.8760 1
S S5 4 0.3812 0.7216 0.0276 1
S S6 4 0.4206 0.7165 0.3253 1
]
|
4.736
|
0.1427
|
mp-1001012
|
Sc2ZnS4
|
data_[Sc16Zn8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5004]
_cell_length_b [10.5004]
_cell_length_c [10.5004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sc2ZnS4]
_chemical_formula_sum '[Sc16 Zn8 S32]'
_cell_volume [1157.7581]
_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
[
Sc Sc0 16 0.1250 0.1250 0.1250 1
Zn Zn1 8 0.0000 0.0000 0.5000 1
S S2 32 0.1206 0.1206 0.8794 1
]
|
16.418
|
0.4946
|
mp-541918
|
Na2Te4MoO12
|
data_[Na8Te16Mo4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.5316]
_cell_length_b [5.9499]
_cell_length_c [11.4720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2222]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Te4MoO12]
_chemical_formula_sum '[Na8 Te16 Mo4 O48]'
_cell_volume [1154.6741]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2102 0.2270 0.7639 1
Te Te1 8 0.0947 0.2251 0.0964 1
Te Te2 8 0.1566 0.3273 0.4334 1
Mo Mo3 4 0.0000 0.3380 0.7500 1
O O4 8 0.0107 0.3769 0.1341 1
O O5 8 0.0234 0.1514 0.6437 1
O O6 8 0.1111 0.3976 0.8380 1
O O7 8 0.1591 0.1545 0.2530 1
O O8 8 0.1624 0.4888 0.0893 1
O O9 8 0.2410 0.0751 0.5709 1
]
|
0.666
|
0.0201
|
mp-569890
|
CrCl3
|
data_[Cr6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P3_212]
_cell_length_a [5.9931]
_cell_length_b [5.9931]
_cell_length_c [19.4576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [153]
_chemical_formula_structural [CrCl3]
_chemical_formula_sum '[Cr6 Cl18]'
_cell_volume [605.2358]
_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
[
Cr Cr0 3 0.2222 0.4443 0.3333 1
Cr Cr1 3 0.2224 0.1112 0.0000 1
Cl Cl2 6 0.1995 0.4445 0.7354 1
Cl Cl3 6 0.1995 0.0884 0.5979 1
Cl Cl4 6 0.5328 0.0884 0.9313 1
]
|
6.525
|
0.1966
|
mp-1191118
|
Cs2Sb
|
data_[Cs16Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.3429]
_cell_length_b [6.4420]
_cell_length_c [11.2824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2Sb]
_chemical_formula_sum '[Cs16 Sb8]'
_cell_volume [1187.8259]
_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 0.0082 0.7500 0.6665 1
Cs Cs1 4 0.0577 0.2500 0.9138 1
Cs Cs2 4 0.2087 0.7500 0.4060 1
Cs Cs3 4 0.2442 0.2500 0.2391 1
Sb Sb4 4 0.1549 0.2500 0.5901 1
Sb Sb5 4 0.1666 0.7500 0.0633 1
]
|
17.682
|
0.5327
|
mp-23140
|
AgHgSI
|
data_[Ag4Hg4S4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1370]
_cell_length_b [7.7004]
_cell_length_c [8.6617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [AgHgSI]
_chemical_formula_sum '[Ag4 Hg4 S4 I4]'
_cell_volume [476.0282]
_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
[
Ag Ag0 4 0.0969 0.1714 0.3912 1
Hg Hg1 4 0.2420 0.7290 0.4914 1
S S2 4 0.0052 0.3564 0.1508 1
I I3 4 0.0007 0.3747 0.6420 1
]
|
12.557
|
0.3783
|
mp-973793
|
Li8SeN2
|
data_[Li32Se4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [7.0199]
_cell_length_b [7.0199]
_cell_length_c [9.8845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [Li8SeN2]
_chemical_formula_sum '[Li32 Se4 N8]'
_cell_volume [487.0907]
_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 16 0.1891 0.2345 0.6739 1
Li Li1 8 0.0000 0.1541 0.3085 1
Li Li2 4 0.0000 0.0000 0.1156 1
Li Li3 4 0.0000 0.0000 0.5378 1
Se Se4 4 0.0000 0.0000 0.8506 1
N N5 8 0.0000 0.2690 0.4993 1
]
|
5.362
|
0.1615
|
mp-504852
|
Cs2Na3InO4
|
data_[Cs8Na12In4O16]
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
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4460]
_cell_length_b [10.3598]
_cell_length_c [12.6258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2Na3InO4]
_chemical_formula_sum '[Cs8 Na12 In4 O16]'
_cell_volume [786.5286]
_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 0.2739 0.5023 0.6347 1
Cs Cs1 4 0.2840 0.7266 0.3917 1
Na Na2 4 0.0879 0.0295 0.7047 1
Na Na3 4 0.3615 0.5114 0.0681 1
Na Na4 4 0.3901 0.2450 0.2987 1
In In5 4 0.1028 0.2159 0.4359 1
O O6 4 0.2136 0.1073 0.8917 1
O O7 4 0.2213 0.1901 0.6132 1
O O8 4 0.2388 0.6819 0.1493 1
O O9 4 0.2618 0.0653 0.3769 1
]
|
1.314
|
0.0396
|
mp-569939
|
AgBi2Se3Cl
|
data_[Ag2Bi4Se6Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.1501]
_cell_length_b [4.1493]
_cell_length_c [11.3106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AgBi2Se3Cl]
_chemical_formula_sum '[Ag2 Bi4 Se6 Cl2]'
_cell_volume [370.8207]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0471 0.7500 0.4129 1
Bi Bi1 2 0.1910 0.7500 0.9343 1
Bi Bi2 2 0.4673 0.2500 0.6563 1
Se Se3 2 0.0444 0.7500 0.1501 1
Se Se4 2 0.2041 0.7500 0.6655 1
Se Se5 2 0.3098 0.2500 0.4121 1
Cl Cl6 2 0.4034 0.2500 0.0979 1
]
|
18.619
|
0.5609
|
mp-19043
|
LiV(SiO3)2
|
data_[Li4V4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6282]
_cell_length_b [8.5926]
_cell_length_c [5.3185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiV(SiO3)2]
_chemical_formula_sum '[Li4 V4 Si8 O24]'
_cell_volume [413.6510]
_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
[
Li Li0 4 0.0000 0.2586 0.7500 1
V V1 4 0.0000 0.0954 0.2500 1
Si Si2 8 0.2029 0.4098 0.2275 1
O O3 8 0.1168 0.0863 0.6579 1
O O4 8 0.1297 0.2410 0.1693 1
O O5 8 0.1446 0.4961 0.9370 1
]
|
1.764
|
0.0531
|
mp-1189572
|
As2S3
|
data_[As8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8143]
_cell_length_b [8.9569]
_cell_length_c [10.5972]
_cell_angle_alpha [78.7638]
_cell_angle_beta [76.7732]
_cell_angle_gamma [89.9100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [As2S3]
_chemical_formula_sum '[As8 S12]'
_cell_volume [526.4141]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 2 0.0665 0.1393 0.3286 1
As As1 2 0.1798 0.8281 0.1664 1
As As2 2 0.3762 0.6751 0.8301 1
As As3 2 0.3927 0.3590 0.6754 1
S S4 2 0.0599 0.2702 0.6319 1
S S5 2 0.0964 0.0776 0.1267 1
S S6 2 0.2456 0.3760 0.2536 1
S S7 2 0.2550 0.4261 0.8752 1
S S8 2 0.3021 0.7707 0.6285 1
S S9 2 0.4936 0.8776 0.2462 1
]
|
3.502
|
0.1055
|
mp-28375
|
Ta2AgF12
|
data_[Ta2Ag1F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0655]
_cell_length_b [5.5066]
_cell_length_c [8.9307]
_cell_angle_alpha [76.3050]
_cell_angle_beta [87.9072]
_cell_angle_gamma [63.9204]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ta2AgF12]
_chemical_formula_sum '[Ta2 Ag1 F12]'
_cell_volume [216.7326]
_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
[
Ta Ta0 2 0.2282 0.5181 0.7217 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
F F2 2 0.1760 0.2582 0.2751 1
F F3 2 0.1864 0.2742 0.6228 1
F F4 2 0.1967 0.2696 0.9217 1
F F5 2 0.2710 0.7343 0.8637 1
F F6 2 0.2877 0.7435 0.5475 1
F F7 2 0.3578 0.7025 0.2229 1
]
|
0.311
|
0.0094
|
mp-6064
|
Sr3MgPtO6
|
data_[Sr18Mg6Pt6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.7371]
_cell_length_b [9.7371]
_cell_length_c [11.2533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3MgPtO6]
_chemical_formula_sum '[Sr18 Mg6 Pt6 O36]'
_cell_volume [923.9951]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 18 0.0000 0.3647 0.7500 1
Mg Mg1 6 0.0000 0.0000 0.2500 1
Pt Pt2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0212 0.8485 0.3839 1
]
|
0.0
|
0.0
|
mp-31132
|
Hg4OF6
|
data_[Hg8O2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [7.7881]
_cell_length_b [7.7881]
_cell_length_c [6.0604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Hg4OF6]
_chemical_formula_sum '[Hg8 O2 F12]'
_cell_volume [318.3400]
_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
[
Hg Hg0 6 0.1822 0.8178 0.5011 1
Hg Hg1 2 0.3333 0.6667 0.9759 1
O O2 2 0.3333 0.6667 0.6267 1
F F3 6 0.0763 0.5381 0.2258 1
F F4 6 0.1270 0.8730 0.8958 1
]
|
21.621
|
0.6514
|
mp-1103510
|
Al2HgSe4
|
data_[Al16Hg8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.8535]
_cell_length_b [10.8535]
_cell_length_c [10.8535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Al2HgSe4]
_chemical_formula_sum '[Al16 Hg8 Se32]'
_cell_volume [1278.5302]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 16 0.1250 0.1250 0.6250 1
Hg Hg1 8 0.0000 0.0000 0.0000 1
Se Se2 32 0.1108 0.1108 0.3892 1
]
|
28.051
|
0.8451
|
mp-5784
|
Na2GeO3
|
data_[Na8Ge4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.8477]
_cell_length_b [6.2067]
_cell_length_c [4.8638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2GeO3]
_chemical_formula_sum '[Na8 Ge4 O12]'
_cell_volume [327.4752]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1679 0.3386 0.5032 1
Ge Ge1 4 0.0000 0.1651 0.9635 1
O O2 8 0.1372 0.2970 0.0246 1
O O3 4 0.0000 0.1064 0.5962 1
]
|
0.0
|
0.0
|
mp-23474
|
AgBi3S5
|
data_[Ag4Bi12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4706]
_cell_length_b [4.0341]
_cell_length_c [16.5891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2165]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AgBi3S5]
_chemical_formula_sum '[Ag4 Bi12 S20]'
_cell_volume [897.7364]
_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
[
Ag Ag0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.0000 0.5000 0.5000 1
Bi Bi2 4 0.0265 0.5000 0.7818 1
Bi Bi3 4 0.2205 0.0000 0.3934 1
Bi Bi4 4 0.2358 0.5000 0.1087 1
S S5 4 0.0751 0.5000 0.3639 1
S S6 4 0.0893 0.0000 0.1422 1
S S7 4 0.1447 0.5000 0.9425 1
S S8 4 0.1511 0.0000 0.5344 1
S S9 4 0.1566 0.0000 0.7437 1
]
|
27.329
|
0.8234
|
mp-567433
|
BP(IBr)3
|
data_[B4P4I12Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6394]
_cell_length_b [11.9998]
_cell_length_c [7.9649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BP(IBr)3]
_chemical_formula_sum '[B4 P4 I12 Br12]'
_cell_volume [1303.6189]
_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
[
B B0 4 0.1056 0.2500 0.7501 1
P P1 4 0.1404 0.2500 0.4991 1
I I2 8 0.2363 0.0870 0.4199 1
I I3 4 0.0051 0.7500 0.6779 1
Br Br4 8 0.0291 0.1102 0.7828 1
Br Br5 4 0.2356 0.2500 0.8655 1
]
|
3.887
|
0.1171
|
mp-567864
|
TlBi(PSe3)2
|
data_[Tl4Bi4P8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.7286]
_cell_length_b [7.5841]
_cell_length_c [12.4501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlBi(PSe3)2]
_chemical_formula_sum '[Tl4 Bi4 P8 Se24]'
_cell_volume [1100.5227]
_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 0.4216 0.5776 0.6504 1
Bi Bi1 4 0.1225 0.1505 0.3401 1
P P2 4 0.2360 0.6294 0.3139 1
P P3 4 0.2366 0.0907 0.6939 1
Se Se4 4 0.0579 0.1872 0.6145 1
Se Se5 4 0.1121 0.6826 0.6940 1
Se Se6 4 0.1704 0.5072 0.4371 1
Se Se7 4 0.3059 0.5083 0.0727 1
Se Se8 4 0.3359 0.1996 0.3142 1
Se Se9 4 0.4076 0.7332 0.3970 1
]
|
20.407
|
0.6148
|
mp-1201686
|
Tl2Mo3SeO12
|
data_[Tl4Mo6Se2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [7.3787]
_cell_length_b [7.3787]
_cell_length_c [12.1888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Tl2Mo3SeO12]
_chemical_formula_sum '[Tl4 Mo6 Se2 O24]'
_cell_volume [574.7168]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.3333 0.6667 0.1583 1
Tl Tl1 2 0.3333 0.6667 0.7667 1
Mo Mo2 6 0.1402 0.3395 0.4340 1
Se Se3 2 0.0000 0.0000 0.2011 1
O O4 6 0.0867 0.5474 0.3853 1
O O5 6 0.1209 0.8735 0.2614 1
O O6 6 0.1215 0.8709 0.9477 1
O O7 6 0.2015 0.4083 0.5713 1
]
|
1.325
|
0.0399
|
mp-559963
|
AlS2NCl4
|
data_[Al4S8N4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4781]
_cell_length_b [7.5880]
_cell_length_c [10.9362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlS2NCl4]
_chemical_formula_sum '[Al4 S8 N4 Cl16]'
_cell_volume [952.4960]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1072 0.2500 0.2993 1
S S1 4 0.1272 0.2500 0.6610 1
S S2 4 0.1630 0.2500 0.9327 1
N N3 4 0.1460 0.2500 0.7966 1
Cl Cl4 8 0.1074 0.0202 0.1830 1
Cl Cl5 4 0.0423 0.7500 0.5807 1
Cl Cl6 4 0.2378 0.7500 0.9118 1
]
|
4.046
|
0.1219
|
mp-6440
|
CaTiSiO5
|
data_[Ca4Ti4Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.5803]
_cell_length_b [8.7136]
_cell_length_c [7.0493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaTiSiO5]
_chemical_formula_sum '[Ca4 Ti4 Si4 O20]'
_cell_volume [369.7051]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.3299 0.7500 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
Si Si2 4 0.0000 0.3187 0.2500 1
O O3 8 0.1011 0.2124 0.1170 1
O O4 8 0.1855 0.4348 0.4100 1
O O5 4 0.0000 0.0703 0.7500 1
]
|
0.0
|
0.0
|
mp-8187
|
K2ZnO2
|
data_[K8Zn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.9763]
_cell_length_b [10.4337]
_cell_length_c [5.3809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K2ZnO2]
_chemical_formula_sum '[K8 Zn4 O8]'
_cell_volume [335.5240]
_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 0.1362 0.3478 0.5000 1
Zn Zn1 4 0.0000 0.0000 0.2500 1
O O2 8 0.1862 0.0957 0.5000 1
]
|
3.317
|
0.0999
|
mp-28043
|
Tl3AgI5
|
data_[Tl12Ag4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [10.8094]
_cell_length_b [10.8094]
_cell_length_c [13.5127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [Tl3AgI5]
_chemical_formula_sum '[Tl12 Ag4 I20]'
_cell_volume [1367.3469]
_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 6 0.0000 0.3629 0.0000 1
Tl Tl1 6 0.0344 0.6492 0.2500 1
Ag Ag2 4 0.0000 0.0000 0.1198 1
I I3 6 0.0000 0.7550 0.0000 1
I I4 6 0.0063 0.2437 0.7500 1
I I5 4 0.3333 0.6667 0.3980 1
I I6 4 0.3333 0.6667 0.8576 1
]
|
20.013
|
0.6029
|
mp-9797
|
K(SbSe2)2
|
data_[K2Sb4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8141]
_cell_length_b [6.9646]
_cell_length_c [9.4740]
_cell_angle_alpha [80.3853]
_cell_angle_beta [84.5341]
_cell_angle_gamma [76.2088]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K(SbSe2)2]
_chemical_formula_sum '[K2 Sb4 Se8]'
_cell_volume [429.7998]
_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 0.1971 0.1842 0.5697 1
Sb Sb1 2 0.1531 0.1870 0.0487 1
Sb Sb2 2 0.4183 0.6045 0.1687 1
Se Se3 2 0.0854 0.4829 0.2298 1
Se Se4 2 0.2085 0.8550 0.8815 1
Se Se5 2 0.3113 0.9369 0.2760 1
Se Se6 2 0.4014 0.5879 0.5908 1
]
|
19.589
|
0.5902
|
mp-17112
|
K3Ge4Au
|
data_[K6Ge8Au2]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.6939]
_cell_length_b [11.9125]
_cell_length_c [6.1003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [K3Ge4Au]
_chemical_formula_sum '[K6 Ge8 Au2]'
_cell_volume [486.4478]
_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 0.2358 0.1658 1
K K1 2 0.0000 0.0000 0.5771 1
Ge Ge2 4 0.0000 0.3844 0.6737 1
Ge Ge3 4 0.2039 0.5000 0.9432 1
Au Au4 2 0.0000 0.5000 0.3109 1
]
|
25.675
|
0.7735
|
mp-1106051
|
Y3Cu3Sb4
|
data_[Y12Cu12Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.5678]
_cell_length_b [9.5678]
_cell_length_c [9.5678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Y3Cu3Sb4]
_chemical_formula_sum '[Y12 Cu12 Sb16]'
_cell_volume [875.8629]
_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 12 0.0000 0.2500 0.8750 1
Cu Cu1 12 0.0000 0.2500 0.3750 1
Sb Sb2 16 0.0789 0.4211 0.5789 1
]
|
21.572
|
0.6499
|
mp-31276
|
Cd2PCl2
|
data_[Cd8P4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8537]
_cell_length_b [9.1178]
_cell_length_c [8.1414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cd2PCl2]
_chemical_formula_sum '[Cd8 P4 Cl8]'
_cell_volume [506.6965]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0312 0.2049 0.7091 1
Cd Cd1 4 0.4307 0.5808 0.7320 1
P P2 4 0.0653 0.6086 0.5553 1
Cl Cl3 4 0.2433 0.5267 0.1944 1
Cl Cl4 4 0.4212 0.1960 0.4223 1
]
|
9.94
|
0.2995
|
mp-9517
|
SrTiN2
|
data_[Sr2Ti2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8876]
_cell_length_b [3.8876]
_cell_length_c [7.7104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SrTiN2]
_chemical_formula_sum '[Sr2 Ti2 N4]'
_cell_volume [116.5329]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.1617 1
Ti Ti1 2 0.0000 0.5000 0.5866 1
N N2 2 0.0000 0.0000 0.5000 1
N N3 2 0.0000 0.5000 0.8242 1
]
|
25.136
|
0.7573
|
mp-1069706
|
K2PdSe2
|
data_[K4Pd2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.7713]
_cell_length_b [7.4393]
_cell_length_c [9.6771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [K2PdSe2]
_chemical_formula_sum '[K4 Pd2 Se4]'
_cell_volume [271.4966]
_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 0.1957 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
Se Se2 4 0.0000 0.2797 0.5000 1
]
|
15.001
|
0.4519
|
mp-29109
|
SiI3
|
data_[Si8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.0842]
_cell_length_b [12.8061]
_cell_length_c [8.0900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SiI3]
_chemical_formula_sum '[Si8 I24]'
_cell_volume [1459.1381]
_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
[
Si Si0 4 0.1048 0.7500 0.2246 1
Si Si1 4 0.1481 0.7500 0.9443 1
I I2 8 0.0118 0.5922 0.2760 1
I I3 8 0.2416 0.5933 0.8869 1
I I4 4 0.0016 0.7500 0.7817 1
I I5 4 0.2487 0.7500 0.3923 1
]
|
0.091
|
0.0027
|
mp-1106389
|
KBiF6
|
data_[K2Bi2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-4c2]
_cell_length_a [5.4513]
_cell_length_b [5.4513]
_cell_length_c [10.1264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [116]
_chemical_formula_structural [KBiF6]
_chemical_formula_sum '[K2 Bi2 F12]'
_cell_volume [300.9184]
_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 0.5000 0.5000 0.0000 1
Bi Bi1 2 0.0000 0.0000 0.2500 1
F F2 8 0.1785 0.2016 0.3914 1
F F3 4 0.2667 0.2667 0.7500 1
]
|
0.0
|
0.0
|
mp-1095440
|
CdS2
|
data_[Cd4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.3535]
_cell_length_b [6.3535]
_cell_length_c [6.3535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CdS2]
_chemical_formula_sum '[Cd4 S8]'
_cell_volume [256.4656]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
S S1 8 0.0942 0.5942 0.9058 1
]
|
12.086
|
0.3641
|
mp-1078965
|
Cs2Sb2Pd
|
data_[Cs8Sb8Pd4]
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
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.6938]
_cell_length_b [15.2553]
_cell_length_c [6.8399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2Sb2Pd]
_chemical_formula_sum '[Cs8 Sb8 Pd4]'
_cell_volume [802.8035]
_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 0.1999 0.7500 1
Cs Cs1 4 0.0000 0.4003 0.2500 1
Sb Sb2 8 0.1815 0.0990 0.2500 1
Pd Pd3 4 0.0000 0.0000 0.0000 1
]
|
24.002
|
0.7231
|
mp-18883
|
YVO3
|
data_[Y4V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6598]
_cell_length_b [7.5128]
_cell_length_c [5.2744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YVO3]
_chemical_formula_sum '[Y4 V4 O12]'
_cell_volume [224.2734]
_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 0.0715 0.7500 0.4794 1
V V1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1892 0.0557 0.6928 1
O O3 4 0.0391 0.2500 0.1109 1
]
|
8.39
|
0.2528
|
mp-1191636
|
CsCdBO3
|
data_[Cs4Cd4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [7.6418]
_cell_length_b [7.6418]
_cell_length_c [7.6418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CsCdBO3]
_chemical_formula_sum '[Cs4 Cd4 B4 O12]'
_cell_volume [446.2559]
_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 0.1392 0.3608 0.6392 1
Cd Cd1 4 0.1453 0.1453 0.1453 1
B B2 4 0.0988 0.9012 0.4012 1
O O3 12 0.0230 0.4112 0.2342 1
]
|
0.358
|
0.0108
|
mp-27821
|
Ag3P11
|
data_[Ag6P22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.0262]
_cell_length_b [7.5814]
_cell_length_c [6.6218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ag3P11]
_chemical_formula_sum '[Ag6 P22]'
_cell_volume [572.3948]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.2081 0.5000 0.9671 1
Ag Ag1 2 0.4117 0.0000 0.1995 1
Ag Ag2 2 0.4994 0.5000 0.9942 1
P P3 4 0.1670 0.2219 0.7285 1
P P4 4 0.2379 0.1490 0.4991 1
P P5 4 0.4203 0.2282 0.7344 1
P P6 4 0.4794 0.2563 0.4693 1
P P7 2 0.0088 0.5000 0.9479 1
P P8 2 0.1899 0.0000 0.9562 1
P P9 2 0.4170 0.5000 0.2721 1
]
|
18.515
|
0.5578
|
mp-1716
|
Rh2O3
|
data_[Rh8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.2739]
_cell_length_b [5.1884]
_cell_length_c [5.3904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Rh2O3]
_chemical_formula_sum '[Rh8 O12]'
_cell_volume [203.4324]
_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
[
Rh Rh0 8 0.1065 0.2503 0.5307 1
O O1 8 0.1513 0.3936 0.8875 1
O O2 4 0.0000 0.0510 0.2500 1
]
|
30.476
|
0.9182
|
mp-30252
|
Na10CaSn12
|
data_[Na20Ca2Sn24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [11.2059]
_cell_length_b [11.2059]
_cell_length_c [11.2059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Na10CaSn12]
_chemical_formula_sum '[Na20 Ca2 Sn24]'
_cell_volume [1407.1654]
_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 12 0.0000 0.2500 0.5000 1
Na Na1 8 0.1932 0.1932 0.8068 1
Ca Ca2 2 0.0000 0.0000 0.0000 1
Sn Sn3 24 0.0911 0.9089 0.7210 1
]
|
31.044
|
0.9353
|
mp-1202519
|
Ba3(AlAs2)2
|
data_[Ba12Al8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5262]
_cell_length_b [11.9055]
_cell_length_c [11.9602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3(AlAs2)2]
_chemical_formula_sum '[Ba12 Al8 As16]'
_cell_volume [1071.6797]
_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 0.0806 0.0776 0.1390 1
Ba Ba1 4 0.0939 0.2500 0.7634 1
Al Al2 8 0.0590 0.1252 0.4637 1
As As3 8 0.1569 0.5580 0.3870 1
As As4 4 0.0903 0.7500 0.6717 1
As As5 4 0.1891 0.7500 0.0277 1
]
|
23.494
|
0.7078
|
mp-22186
|
In6Ge2PtO9
|
data_[In24Ge8Pt4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2408]
_cell_length_b [10.2408]
_cell_length_c [10.2408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [In6Ge2PtO9]
_chemical_formula_sum '[In24 Ge8 Pt4 O36]'
_cell_volume [1073.9992]
_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 24 0.0000 0.0000 0.2609 1
Ge Ge1 8 0.2500 0.2500 0.2500 1
Pt Pt2 4 0.0000 0.0000 0.0000 1
O O3 32 0.1496 0.1496 0.3504 1
O O4 4 0.0000 0.0000 0.5000 1
]
|
10.378
|
0.3127
|
mp-1726
|
KO3
|
data_[K8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.8346]
_cell_length_b [8.8346]
_cell_length_c [7.2332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KO3]
_chemical_formula_sum '[K8 O24]'
_cell_volume [564.5606]
_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 4 0.0000 0.0000 0.2500 1
K K1 4 0.0000 0.5000 0.2500 1
O O2 16 0.0663 0.2507 0.5000 1
O O3 8 0.2185 0.2815 0.5000 1
]
|
2.219
|
0.0669
|
mp-573815
|
ReI3
|
data_[Re6I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.0866]
_cell_length_b [11.3825]
_cell_length_c [9.8290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6801]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ReI3]
_chemical_formula_sum '[Re6 I18]'
_cell_volume [963.0551]
_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
[
Re Re0 4 0.1621 0.6407 0.1361 1
Re Re1 2 0.1581 0.7500 0.3490 1
I I2 4 0.1500 0.0898 0.9839 1
I I3 4 0.1565 0.5074 0.3697 1
I I4 4 0.4597 0.5889 0.1933 1
I I5 2 0.1176 0.2500 0.6209 1
I I6 2 0.1569 0.7500 0.8843 1
I I7 2 0.4316 0.7500 0.5386 1
]
|
31.706
|
0.9552
|
mp-574040
|
K2SnBr6
|
data_[K4Sn2Br12]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4833]
_cell_length_b [7.6920]
_cell_length_c [12.8734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2SnBr6]
_chemical_formula_sum '[K4 Sn2 Br12]'
_cell_volume [606.5644]
_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 0.2696 0.0620 0.7518 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
Br Br2 4 0.1746 0.0075 0.2439 1
Br Br3 4 0.2268 0.7182 0.0322 1
Br Br4 4 0.3194 0.1960 0.0358 1
]
|
6.662
|
0.2007
|
mp-1191326
|
InTeBrO3
|
data_[In4Te4Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7973]
_cell_length_b [7.0452]
_cell_length_c [7.3018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InTeBrO3]
_chemical_formula_sum '[In4 Te4 Br4 O12]'
_cell_volume [440.9294]
_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 0.3285 0.7495 0.7030 1
Te Te1 4 0.3066 0.2234 0.4473 1
Br Br2 4 0.0912 0.7054 0.3875 1
O O3 4 0.3210 0.0534 0.6548 1
O O4 4 0.3248 0.0547 0.2475 1
O O5 4 0.4708 0.7179 0.4916 1
]
|
0.0
|
0.0
|
mp-19077
|
CrAsO4
|
data_[Cr4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0117]
_cell_length_b [6.2640]
_cell_length_c [4.7687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CrAsO4]
_chemical_formula_sum '[Cr4 As4 O16]'
_cell_volume [269.1894]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.0000 1
As As1 4 0.1819 0.2500 0.5224 1
O O2 8 0.1262 0.0224 0.6741 1
O O3 4 0.1139 0.2500 0.1825 1
O O4 4 0.1282 0.7500 0.0913 1
]
|
0.262
|
0.0079
|
mp-30971
|
CuTe2Cl
|
data_[Cu4Te8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1890]
_cell_length_b [5.0891]
_cell_length_c [12.3006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuTe2Cl]
_chemical_formula_sum '[Cu4 Te8 Cl4]'
_cell_volume [457.9692]
_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 0.1715 0.1324 0.7498 1
Te Te1 4 0.2697 0.0252 0.1405 1
Te Te2 4 0.4159 0.7092 0.3559 1
Cl Cl3 4 0.0852 0.1114 0.3728 1
]
|
28.173
|
0.8488
|
mp-1105142
|
TlSb(PSe3)2
|
data_[Tl2Sb2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.0400]
_cell_length_b [8.0871]
_cell_length_c [10.1971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TlSb(PSe3)2]
_chemical_formula_sum '[Tl2 Sb2 P4 Se12]'
_cell_volume [580.4541]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.1871 0.2802 0.0035 1
Sb Sb1 2 0.3155 0.9961 0.4830 1
P P2 2 0.1964 0.5765 0.3230 1
P P3 2 0.2987 0.7879 0.1940 1
Se Se4 2 0.0717 0.9811 0.7582 1
Se Se5 2 0.0875 0.9840 0.2287 1
Se Se6 2 0.1572 0.6971 0.5219 1
Se Se7 2 0.3354 0.6982 0.9984 1
Se Se8 2 0.4209 0.3813 0.3247 1
Se Se9 2 0.4390 0.3690 0.6941 1
]
|
14.067
|
0.4238
|
mp-14288
|
Sr3P4
|
data_[Sr24P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [14.3248]
_cell_length_b [17.4275]
_cell_length_c [5.8672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Sr3P4]
_chemical_formula_sum '[Sr24 P32]'
_cell_volume [1464.7145]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 16 0.0021 0.3317 0.2484 1
Sr Sr1 8 0.0000 0.0000 0.2542 1
P P2 16 0.0803 0.0014 0.7510 1
P P3 16 0.0920 0.3269 0.7602 1
]
|
25.062
|
0.7551
|
mp-2341
|
Li3N
|
data_[Li6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5241]
_cell_length_b [3.5241]
_cell_length_c [6.2595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Li3N]
_chemical_formula_sum '[Li6 N2]'
_cell_volume [67.3231]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.3333 0.6667 0.5770 1
Li Li1 2 0.0000 0.0000 0.2500 1
N N2 2 0.3333 0.6667 0.2500 1
]
|
1.795
|
0.0541
|
mp-18607
|
Mn2Te3O8
|
data_[Mn8Te12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8513]
_cell_length_b [5.3770]
_cell_length_c [11.8506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn2Te3O8]
_chemical_formula_sum '[Mn8 Te12 O32]'
_cell_volume [811.0149]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.2297 0.2000 0.8511 1
Te Te1 8 0.1368 0.1894 0.5564 1
Te Te2 4 0.0000 0.1452 0.2500 1
O O3 8 0.0774 0.0719 0.8529 1
O O4 8 0.1155 0.1151 0.1408 1
O O5 8 0.1961 0.3608 0.6879 1
O O6 8 0.2385 0.4843 0.4719 1
]
|
1.207
|
0.0364
|
mp-27418
|
KAuO2
|
data_[K1Au1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.0816]
_cell_length_b [3.7740]
_cell_length_c [5.8812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [KAuO2]
_chemical_formula_sum '[K1 Au1 O2]'
_cell_volume [68.3992]
_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 0.5000 0.5000 1
Au Au1 1 0.0000 0.0000 0.0000 1
O O2 2 0.5000 0.0000 0.2295 1
]
|
0.965
|
0.0291
|
mp-14280
|
Ga2Sn2S5
|
data_[Ga8Sn8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.5670]
_cell_length_b [6.3247]
_cell_length_c [10.9633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ga2Sn2S5]
_chemical_formula_sum '[Ga8 Sn8 S20]'
_cell_volume [871.3853]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.1813 0.8497 0.7814 1
Ga Ga1 4 0.2320 0.3564 0.6151 1
Sn Sn2 4 0.0197 0.5520 0.2552 1
Sn Sn3 4 0.0401 0.9523 0.4826 1
S S4 4 0.0063 0.8576 0.7211 1
S S5 4 0.0614 0.3558 0.5383 1
S S6 4 0.1717 0.0229 0.9659 1
S S7 4 0.2125 0.5127 0.1393 1
S S8 4 0.2279 0.5084 0.8016 1
]
|
13.14
|
0.3959
|
mp-561991
|
Ca3ScCoO6
|
data_[Ca18Sc6Co6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.2384]
_cell_length_b [9.2384]
_cell_length_c [10.5915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca3ScCoO6]
_chemical_formula_sum '[Ca18 Sc6 Co6 O36]'
_cell_volume [782.8597]
_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 0.3684 0.7500 1
Sc Sc1 6 0.0000 0.0000 0.2500 1
Co Co2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0238 0.1783 0.8879 1
]
|
0.0
|
0.0
|
mp-541937
|
Zn(InS2)2
|
data_[Zn3In6S12]
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 [R3m]
_cell_length_a [3.9261]
_cell_length_b [3.9261]
_cell_length_c [37.8890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zn(InS2)2]
_chemical_formula_sum '[Zn3 In6 S12]'
_cell_volume [505.7825]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 3 0.0000 0.0000 0.3920 1
In In1 3 0.0000 0.0000 0.1627 1
In In2 3 0.0000 0.0000 0.9352 1
S S3 3 0.0000 0.0000 0.0453 1
S S4 3 0.0000 0.0000 0.2970 1
S S5 3 0.0000 0.0000 0.4630 1
S S6 3 0.0000 0.0000 0.8702 1
]
|
20.543
|
0.6189
|
mp-18786
|
Ca2CoSi2O7
|
data_[Ca4Co2Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.9095]
_cell_length_b [7.9095]
_cell_length_c [5.0634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ca2CoSi2O7]
_chemical_formula_sum '[Ca4 Co2 Si4 O14]'
_cell_volume [316.7642]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1701 0.6701 0.5006 1
Co Co1 2 0.0000 0.0000 0.0000 1
Si Si2 4 0.1409 0.3591 0.0678 1
O O3 8 0.0823 0.1860 0.2225 1
O O4 4 0.1431 0.3569 0.7492 1
O O5 2 0.0000 0.5000 0.1840 1
]
|
0.0
|
0.0
|
mp-7280
|
PPdS
|
data_[P8Pd8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.8344]
_cell_length_b [5.6837]
_cell_length_c [5.7081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [PPdS]
_chemical_formula_sum '[P8 Pd8 S8]'
_cell_volume [448.8316]
_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
[
P P0 8 0.0792 0.3688 0.2201 1
Pd Pd1 8 0.1093 0.2529 0.8416 1
S S2 8 0.1488 0.1369 0.4546 1
]
|
17.548
|
0.5287
|
mp-19090
|
MnTeMoO6
|
data_[Mn2Te2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [5.1815]
_cell_length_b [5.4048]
_cell_length_c [9.3547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [MnTeMoO6]
_chemical_formula_sum '[Mn2 Te2 Mo2 O12]'
_cell_volume [261.9755]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.4734 1
Te Te1 2 0.0000 0.5000 0.2569 1
Mo Mo2 2 0.0000 0.5000 0.8061 1
O O3 4 0.1602 0.7060 0.9178 1
O O4 4 0.2134 0.3278 0.3913 1
O O5 4 0.2453 0.8157 0.2937 1
]
|
3.279
|
0.0988
|
mp-4906
|
Te2SO7
|
data_[Te4S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.8875]
_cell_length_b [6.9988]
_cell_length_c [4.6732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Te2SO7]
_chemical_formula_sum '[Te4 S2 O14]'
_cell_volume [290.6843]
_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
[
Te Te0 4 0.1995 0.6779 0.2497 1
S S1 2 0.0000 0.9758 0.6732 1
O O2 4 0.1371 0.9458 0.4935 1
O O3 4 0.2362 0.4088 0.1147 1
O O4 2 0.0000 0.1716 0.7774 1
O O5 2 0.0000 0.5891 0.3395 1
O O6 2 0.0000 0.8339 0.9054 1
]
|
0.0
|
0.0
|
mp-554135
|
Te2MoCl4O
|
data_[Te8Mo4Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
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 [P2_1/c]
_cell_length_a [10.9708]
_cell_length_b [7.1901]
_cell_length_c [16.3063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.4464]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te2MoCl4O]
_chemical_formula_sum '[Te8 Mo4 Cl16 O4]'
_cell_volume [964.1546]
_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 0.2926 0.5733 0.8643 1
Te Te1 4 0.4999 0.7132 0.0728 1
Mo Mo2 4 0.1803 0.1856 0.0457 1
Cl Cl3 4 0.1179 0.6683 0.5868 1
Cl Cl4 4 0.1688 0.2218 0.6832 1
Cl Cl5 4 0.1864 0.0077 0.9218 1
Cl Cl6 4 0.4549 0.1000 0.1885 1
O O7 4 0.1951 0.0990 0.5106 1
]
|
30.328
|
0.9137
|
mp-616135
|
Cs5SiP3
|
data_[Cs20Si4P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.3363]
_cell_length_b [6.0639]
_cell_length_c [15.7216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs5SiP3]
_chemical_formula_sum '[Cs20 Si4 P12]'
_cell_volume [1366.7419]
_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 0.0473 0.2500 0.3484 1
Cs Cs1 4 0.0623 0.2500 0.0488 1
Cs Cs2 4 0.1172 0.2500 0.8120 1
Cs Cs3 4 0.1461 0.7500 0.4497 1
Cs Cs4 4 0.2241 0.7500 0.7052 1
Si Si5 4 0.2395 0.7500 0.0642 1
P P6 4 0.1078 0.2500 0.5859 1
P P7 4 0.1378 0.7500 0.1710 1
P P8 4 0.1934 0.7500 0.9297 1
]
|
21.761
|
0.6556
|
mp-1190901
|
VZn2IO7
|
data_[V2Zn4I2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.3461]
_cell_length_b [10.1810]
_cell_length_c [5.6072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [VZn2IO7]
_chemical_formula_sum '[V2 Zn4 I2 O14]'
_cell_volume [299.0374]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.7409 0.3560 0.3938 1
Zn Zn1 2 0.2384 0.4388 0.9139 1
Zn Zn2 2 0.6056 0.1346 0.8649 1
I I3 2 0.1786 0.1305 0.1835 1
O O4 2 0.0130 0.4380 0.5599 1
O O5 2 0.2843 0.2422 0.9550 1
O O6 2 0.4436 0.0181 0.1360 1
O O7 2 0.4923 0.4621 0.2612 1
O O8 2 0.6247 0.2479 0.5755 1
O O9 2 0.8376 0.2652 0.1558 1
O O10 2 0.9443 0.0377 0.9617 1
]
|
0.692
|
0.0208
|
mp-9911
|
K3SbS4
|
data_[K6Sb2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [7.7559]
_cell_length_b [7.7559]
_cell_length_c [7.7559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [K3SbS4]
_chemical_formula_sum '[K6 Sb2 S8]'
_cell_volume [466.5550]
_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 0.0000 0.0000 0.5000 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
S S2 8 0.1756 0.1756 0.8244 1
]
|
1.396
|
0.0421
|
mp-22870
|
InBr
|
data_[In4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5888]
_cell_length_b [12.3193]
_cell_length_c [4.6024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [InBr]
_chemical_formula_sum '[In4 Br4]'
_cell_volume [260.1747]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.3934 0.2500 1
Br Br1 4 0.0000 0.1513 0.2500 1
]
|
17.955
|
0.5409
|
mp-5151
|
Cd4GeS6
|
data_[Cd16Ge4S24]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.6195]
_cell_length_b [7.2595]
_cell_length_c [12.6663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cd4GeS6]
_chemical_formula_sum '[Cd16 Ge4 S24]'
_cell_volume [1089.2817]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.1550 0.3890 0.0475 1
Cd Cd1 4 0.1793 0.1066 0.3573 1
Cd Cd2 4 0.3348 0.4221 0.8556 1
Cd Cd3 4 0.4700 0.2013 0.2002 1
Ge Ge4 4 0.4043 0.2728 0.6100 1
S S5 4 0.1587 0.2452 0.8626 1
S S6 4 0.2175 0.7367 0.0530 1
S S7 4 0.2855 0.7247 0.7412 1
S S8 4 0.4524 0.0219 0.5341 1
S S9 4 0.4759 0.4783 0.0592 1
S S10 4 0.4775 0.2316 0.7952 1
]
|
11.507
|
0.3467
|
mp-560882
|
SeO2
|
data_[Se4O8]
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 [5.0973]
_cell_length_b [4.4848]
_cell_length_c [7.6412]
_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 '[Se4 O8]'
_cell_volume [174.6795]
_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
[
Se Se0 2 0.0000 0.1188 0.8734 1
Se Se1 2 0.5000 0.2570 0.4992 1
O O2 4 0.2503 0.1608 0.3406 1
O O3 2 0.0000 0.2460 0.6727 1
O O4 2 0.5000 0.3845 0.9634 1
]
|
0.0
|
0.0
|
mp-1367
|
Mg2Si
|
data_[Mg8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3396]
_cell_length_b [6.3396]
_cell_length_c [6.3396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mg2Si]
_chemical_formula_sum '[Mg8 Si4]'
_cell_volume [254.7962]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.2500 0.2500 0.2500 1
Si Si1 4 0.0000 0.0000 0.0000 1
]
|
2.261
|
0.0681
|
mp-1190500
|
Na2TeSe3
|
data_[Na8Te4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9586]
_cell_length_b [12.6071]
_cell_length_c [8.7679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2TeSe3]
_chemical_formula_sum '[Na8 Te4 Se12]'
_cell_volume [657.3045]
_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 0.2457 0.0833 0.3640 1
Na Na1 4 0.2636 0.7379 0.3670 1
Te Te2 4 0.2978 0.0889 0.8094 1
Se Se3 4 0.2361 0.2412 0.6219 1
Se Se4 4 0.2523 0.5688 0.1357 1
Se Se5 4 0.2813 0.5918 0.6318 1
]
|
23.725
|
0.7148
|
mp-29585
|
K4CdAs2
|
data_[K12Cd3As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7980]
_cell_length_b [5.7980]
_cell_length_c [27.7818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4CdAs2]
_chemical_formula_sum '[K12 Cd3 As6]'
_cell_volume [808.8041]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.2083 1
K K1 6 0.0000 0.0000 0.3917 1
Cd Cd2 3 0.0000 0.0000 0.0000 1
As As3 6 0.0000 0.0000 0.0895 1
]
|
17.512
|
0.5276
|
mp-18151
|
Rb2Na4Co2O5
|
data_[Rb4Na8Co4O10]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.5268]
_cell_length_b [6.5268]
_cell_length_c [10.3460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Rb2Na4Co2O5]
_chemical_formula_sum '[Rb4 Na8 Co4 O10]'
_cell_volume [440.7325]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1964 0.8036 0.5000 1
Na Na1 4 0.0000 0.0000 0.2225 1
Na Na2 4 0.0000 0.5000 0.2500 1
Co Co3 4 0.2100 0.7900 0.0000 1
O O4 8 0.2184 0.2184 0.3357 1
O O5 2 0.0000 0.0000 0.0000 1
]
|
6.078
|
0.1831
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.