Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
---|---|---|---|---|---|---|
MP
|
SiH9C3N2Cl3
|
data_[Si4H36C12N8Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6170]
_cell_length_b [11.7400]
_cell_length_c [10.9239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH9C3N2Cl3]
_chemical_formula_sum '[Si4 H36 C12 N8 Cl12]'
_cell_volume [942.0836]
_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 0.2776 0.6951 0.2547 1
H H1 4 0.0224 0.1802 0.0432 1
H H2 4 0.0339 0.1095 0.7041 1
H H3 4 0.0727 0.0527 0.1364 1
H H4 4 0.1246 0.0873 0.4180 1
H H5 4 0.1523 0.5800 0.4581 1
H H6 4 0.2216 0.1961 0.6907 1
H H7 4 0.2298 0.1253 0.8362 1
H H8 4 0.2773 0.1167 0.3216 1
H H9 4 0.2836 0.2017 0.4574 1
C C10 4 0.0292 0.6200 0.3976 1
C C11 4 0.1393 0.1693 0.7551 1
C C12 4 0.1925 0.1552 0.3786 1
N N13 4 0.0559 0.2343 0.3043 1
N N14 4 0.0785 0.6768 0.2925 1
Cl Cl15 4 0.2799 0.6250 0.0822 1
Cl Cl16 4 0.3541 0.6374 0.7475 1
Cl Cl17 4 0.4823 0.6158 0.3896 1
]
|
4.072
|
0.213
|
0.6221
|
0.1634
|
MP
|
TaTeBr9
|
data_[Ta2Te2Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.3164]
_cell_length_b [12.5087]
_cell_length_c [10.4768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaTeBr9]
_chemical_formula_sum '[Ta2 Te2 Br18]'
_cell_volume [931.6033]
_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 2 0.3542 0.7500 0.8541 1
Te Te1 2 0.2420 0.7500 0.4687 1
Br Br2 4 0.0536 0.5976 0.3376 1
Br Br3 4 0.2453 0.6040 0.9737 1
Br Br4 4 0.4469 0.6089 0.6918 1
Br Br5 2 0.0251 0.7500 0.6821 1
Br Br6 2 0.3201 0.2500 0.0149 1
Br Br7 2 0.4902 0.2500 0.6495 1
]
|
2.185
|
0.0
|
0.4749
|
0.0
|
MP
|
Li5Sb(P2O7)2
|
data_[Li10Sb2P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2516]
_cell_length_b [8.5768]
_cell_length_c [9.8666]
_cell_angle_alpha [77.4495]
_cell_angle_beta [76.8759]
_cell_angle_gamma [68.8119]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Sb(P2O7)2]
_chemical_formula_sum '[Li10 Sb2 P8 O28]'
_cell_volume [551.0146]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0329 0.4624 0.1411 1
Li Li1 2 0.2475 0.7365 0.9006 1
Li Li2 2 0.3146 0.2517 0.5873 1
Li Li3 2 0.3378 0.1845 0.2766 1
Li Li4 2 0.4462 0.4838 0.3566 1
Sb Sb5 2 0.1243 0.8528 0.2403 1
P P6 2 0.1229 0.6370 0.5712 1
P P7 2 0.1625 0.1446 0.9624 1
P P8 2 0.3098 0.9005 0.5477 1
P P9 2 0.4155 0.3411 0.9438 1
O O10 2 0.0230 0.2608 0.8503 1
O O11 2 0.0746 0.3700 0.3403 1
O O12 2 0.0765 0.2050 0.1045 1
O O13 2 0.1327 0.6571 0.4080 1
O O14 2 0.1379 0.8102 0.6007 1
O O15 2 0.2048 0.9586 0.9614 1
O O16 2 0.2162 0.0586 0.6213 1
O O17 2 0.2309 0.4973 0.9229 1
O O18 2 0.3085 0.4863 0.6032 1
O O19 2 0.3434 0.9371 0.3866 1
O O20 2 0.3720 0.1819 0.9052 1
O O21 2 0.3994 0.6506 0.1725 1
O O22 2 0.4605 0.3019 0.0927 1
O O23 2 0.4990 0.7715 0.6025 1
]
|
4.291
|
0.05
|
0.6351
|
0.0544
|
MP
|
NbBiO4
|
data_[Nb4Bi4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5811]
_cell_length_b [7.7779]
_cell_length_c [8.0512]
_cell_angle_alpha [101.4562]
_cell_angle_beta [90.1514]
_cell_angle_gamma [92.7816]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbBiO4]
_chemical_formula_sum '[Nb4 Bi4 O16]'
_cell_volume [342.1036]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.2210 0.3456 0.6769 1
Nb Nb1 2 0.2463 0.3263 0.1765 1
Bi Bi2 2 0.2350 0.8801 0.6264 1
Bi Bi3 2 0.2877 0.8344 0.1272 1
O O4 2 0.0063 0.8944 0.3226 1
O O5 2 0.0413 0.8253 0.8631 1
O O6 2 0.0818 0.5544 0.2205 1
O O7 2 0.1476 0.3223 0.4464 1
O O8 2 0.3123 0.3274 0.9495 1
O O9 2 0.4362 0.5462 0.7135 1
O O10 2 0.4439 0.1084 0.1796 1
O O11 2 0.4627 0.1570 0.6423 1
]
|
2.516
|
0.003
|
0.507
|
0.0058
|
MP
|
Ba2TaN3
|
data_[Ba16Ta8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.2384]
_cell_length_b [11.9870]
_cell_length_c [13.4060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2TaN3]
_chemical_formula_sum '[Ba16 Ta8 N24]'
_cell_volume [1002.3599]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2426 0.1135 0.4230 1
Ba Ba1 8 0.2473 0.3031 0.1400 1
Ta Ta2 8 0.2412 0.4960 0.3338 1
N N3 8 0.1939 0.3420 0.3724 1
N N4 8 0.2263 0.0903 0.0505 1
N N5 4 0.0000 0.0064 0.2500 1
N N6 4 0.0000 0.4449 0.7500 1
]
|
2.015
|
0.0
|
0.4568
|
0.0
|
MP
|
Na7In3Se8
|
data_[Na14In6Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8178]
_cell_length_b [10.5827]
_cell_length_c [13.6885]
_cell_angle_alpha [88.5184]
_cell_angle_beta [89.9967]
_cell_angle_gamma [89.8196]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na7In3Se8]
_chemical_formula_sum '[Na14 In6 Se16]'
_cell_volume [987.3018]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1464 0.3747 0.1783 1
Na Na1 2 0.2552 0.1279 0.5166 1
Na Na2 2 0.2556 0.6401 0.0197 1
Na Na3 2 0.2673 0.3864 0.7656 1
Na Na4 2 0.2785 0.8898 0.2747 1
Na Na5 2 0.4782 0.1390 0.1248 1
Na Na6 2 0.4825 0.3761 0.3655 1
In In7 2 0.1256 0.8436 0.6954 1
In In8 2 0.1327 0.1116 0.9261 1
In In9 2 0.1352 0.6175 0.4355 1
Se Se10 2 0.2489 0.4187 0.5468 1
Se Se11 2 0.2498 0.9233 0.0472 1
Se Se12 2 0.2502 0.1574 0.3067 1
Se Se13 2 0.2529 0.0744 0.7443 1
Se Se14 2 0.2548 0.3315 0.9764 1
Se Se15 2 0.2578 0.8321 0.5097 1
Se Se16 2 0.2602 0.6148 0.2580 1
Se Se17 2 0.2726 0.6625 0.8037 1
]
|
1.43
|
0.0
|
0.3839
|
0.0
|
MP
|
TiMnV4O12
|
data_[Ti2Mn2V8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.3162]
_cell_length_b [9.3322]
_cell_length_c [5.8079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TiMnV4O12]
_chemical_formula_sum '[Ti2 Mn2 V8 O24]'
_cell_volume [523.4887]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0961 0.5000 1
Mn Mn1 2 0.0000 0.9080 0.0000 1
V V2 4 0.2048 0.5886 0.0025 1
V V3 4 0.2082 0.4016 0.4953 1
O O4 4 0.1102 0.9324 0.3982 1
O O5 4 0.1117 0.0759 0.8592 1
O O6 4 0.1286 0.2282 0.4651 1
O O7 4 0.1343 0.4944 0.1937 1
O O8 4 0.1513 0.5137 0.7058 1
O O9 4 0.1557 0.7631 0.9848 1
]
|
0.736
|
0.085
|
0.2623
|
0.082
|
MP
|
InBiO3
|
data_[In4Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0956]
_cell_length_b [8.2036]
_cell_length_c [5.6784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [InBiO3]
_chemical_formula_sum '[In4 Bi4 O12]'
_cell_volume [283.9518]
_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 0.0000 0.5000 1
Bi Bi1 4 0.0452 0.7500 0.9879 1
O O2 8 0.1840 0.0584 0.1721 1
O O3 4 0.0496 0.2500 0.6332 1
]
|
2.388
|
0.04
|
0.495
|
0.0456
|
MP
|
B2Pb2S5
|
data_[B16Pb16S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [9.7470]
_cell_length_b [9.7470]
_cell_length_c [15.7629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [B2Pb2S5]
_chemical_formula_sum '[B16 Pb16 S40]'
_cell_volume [1497.5320]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 8 0.0701 0.9075 0.9341 1
B B1 8 0.0737 0.2288 0.9312 1
Pb Pb2 8 0.0494 0.2302 0.6790 1
Pb Pb3 8 0.0582 0.6431 0.6624 1
S S4 8 0.0671 0.0682 0.1400 1
S S5 8 0.0710 0.3832 0.8549 1
S S6 8 0.0763 0.7498 0.8622 1
S S7 8 0.0946 0.7656 0.4979 1
S S8 4 0.0961 0.0961 0.5000 1
S S9 4 0.2354 0.2354 0.0000 1
]
|
1.736
|
0.0
|
0.4244
|
0.0
|
MP
|
AlH4NF4
|
data_[Al20H80N20F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/ncm]
_cell_length_a [11.7585]
_cell_length_b [11.7585]
_cell_length_c [12.9185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [AlH4NF4]
_chemical_formula_sum '[Al20 H80 N20 F80]'
_cell_volume [1786.1288]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0755 0.2072 0.9967 1
Al Al1 4 0.0000 0.5000 0.0035 1
H H2 16 0.0011 0.0723 0.7957 1
H H3 16 0.1159 0.2829 0.7526 1
H H4 16 0.1384 0.2607 0.3338 1
H H5 8 0.0956 0.4044 0.6845 1
H H6 8 0.1000 0.4000 0.3278 1
H H7 8 0.1642 0.3358 0.2261 1
H H8 8 0.1917 0.6917 0.1420 1
N N9 8 0.1560 0.6560 0.2071 1
N N10 8 0.1601 0.3399 0.3059 1
N N11 4 0.0000 0.0000 0.2500 1
F F12 16 0.0011 0.3446 0.5042 1
F F13 16 0.0558 0.2063 0.8578 1
F F14 16 0.0666 0.1418 0.5150 1
F F15 16 0.1009 0.2071 0.1314 1
F F16 8 0.2163 0.2837 0.9743 1
F F17 4 0.0000 0.5000 0.1430 1
F F18 4 0.0000 0.5000 0.3647 1
]
|
6.654
|
0.003
|
0.7454
|
0.0058
|
MP
|
FeP(HO2)2
|
data_[Fe4P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3339]
_cell_length_b [9.4334]
_cell_length_c [10.6451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeP(HO2)2]
_chemical_formula_sum '[Fe4 P4 H8 O16]'
_cell_volume [471.2589]
_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 0.0843 0.1871 0.6612 1
P P1 4 0.2704 0.6530 0.1866 1
H H2 4 0.1237 0.5794 0.8124 1
H H3 4 0.3366 0.1260 0.9385 1
O O4 4 0.0758 0.6930 0.2524 1
O O5 4 0.1527 0.7193 0.0363 1
O O6 4 0.2692 0.0114 0.6756 1
O O7 4 0.4219 0.2002 0.2182 1
]
|
1.501
|
0.704
|
0.3938
|
0.3681
|
MP
|
Al2Si2H8N2O9
|
data_[Al8Si8H32N8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.6841]
_cell_length_b [9.8607]
_cell_length_c [10.2033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Al2Si2H8N2O9]
_chemical_formula_sum '[Al8 Si8 H32 N8 O36]'
_cell_volume [974.3361]
_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 0.1341 0.3973 0.7137 1
Al Al1 4 0.1741 0.1221 0.0187 1
Si Si2 4 0.1465 0.0665 0.7159 1
Si Si3 4 0.1596 0.6045 0.4679 1
H H4 4 0.0118 0.5431 0.0749 1
H H5 4 0.0690 0.3854 0.1042 1
H H6 4 0.0790 0.5061 0.2222 1
H H7 4 0.0823 0.9438 0.3284 1
H H8 4 0.1336 0.7726 0.9235 1
H H9 4 0.1919 0.2530 0.3963 1
H H10 4 0.1934 0.7646 0.7669 1
H H11 4 0.1946 0.6261 0.8604 1
N N12 4 0.0183 0.4684 0.1449 1
N N13 4 0.2076 0.7302 0.8610 1
O O14 4 0.0008 0.6510 0.4508 1
O O15 4 0.0062 0.9763 0.7120 1
O O16 4 0.0283 0.2821 0.4791 1
O O17 4 0.1063 0.2248 0.6807 1
O O18 4 0.1726 0.4636 0.5559 1
O O19 4 0.2195 0.0716 0.8601 1
O O20 4 0.2230 0.5708 0.3202 1
O O21 4 0.2397 0.9943 0.1173 1
O O22 4 0.2474 0.2845 0.0481 1
]
|
0.965
|
0.201
|
0.3084
|
0.1566
|
MP
|
CsSmHgSe3
|
data_[Cs4Sm4Hg4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sm 1.1700 1.8500 1.2290
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3705]
_cell_length_b [16.4081]
_cell_length_c [11.3130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsSmHgSe3]
_chemical_formula_sum '[Cs4 Sm4 Hg4 Se12]'
_cell_volume [811.2776]
_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 0.2553 0.7500 1
Sm Sm1 4 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.0000 0.4567 0.2500 1
Se Se3 8 0.0000 0.3803 0.0448 1
Se Se4 4 0.0000 0.0615 0.2500 1
]
|
1.363
|
0.0
|
0.3742
|
0.0
|
MP
|
H10C3S3N
|
data_[H40C12S12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.5782]
_cell_length_b [5.9022]
_cell_length_c [13.5742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6694]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H10C3S3N]
_chemical_formula_sum '[H40 C12 S12 N4]'
_cell_volume [839.9293]
_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
[
H H0 4 0.1020 0.3708 0.1125 1
H H1 4 0.1459 0.3821 0.5463 1
H H2 4 0.1663 0.3860 0.6800 1
H H3 4 0.2399 0.1270 0.0309 1
H H4 4 0.2943 0.3548 0.9602 1
H H5 4 0.3216 0.3217 0.1825 1
H H6 4 0.3816 0.3039 0.5458 1
H H7 4 0.3847 0.2775 0.6779 1
H H8 4 0.4073 0.1886 0.0408 1
H H9 4 0.4922 0.4709 0.6286 1
C C10 4 0.1691 0.4878 0.6128 1
C C11 4 0.3111 0.2616 0.0306 1
C C12 4 0.3968 0.3946 0.6171 1
S S13 4 0.0447 0.0513 0.8252 1
S S14 4 0.1751 0.2065 0.3521 1
S S15 4 0.3489 0.1276 0.3099 1
N N16 4 0.3006 0.4200 0.1146 1
]
|
1.855
|
0.08
|
0.4387
|
0.0783
|
MP
|
BaSr7Ti8O24
|
data_[Ba1Sr7Ti8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [7.9161]
_cell_length_b [7.9161]
_cell_length_c [7.9161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaSr7Ti8O24]
_chemical_formula_sum '[Ba1 Sr7 Ti8 O24]'
_cell_volume [496.0586]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.5000 1
Sr Sr1 3 0.0000 0.0000 0.5000 1
Sr Sr2 3 0.0000 0.5000 0.5000 1
Sr Sr3 1 0.0000 0.0000 0.0000 1
Ti Ti4 8 0.2487 0.2487 0.2487 1
O O5 12 0.0000 0.2491 0.2491 1
O O6 12 0.2463 0.2463 0.5000 1
]
|
1.746
|
0.004
|
0.4256
|
0.0073
|
MP
|
CaTm2O4
|
data_[Ca4Tm8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.2753]
_cell_length_b [10.8940]
_cell_length_c [10.8427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaTm2O4]
_chemical_formula_sum '[Ca4 Tm8 O16]'
_cell_volume [386.8871]
_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 0.1115 0.7500 1
Tm Tm1 8 0.0000 0.3675 0.5738 1
O O2 8 0.0000 0.2652 0.1120 1
O O3 4 0.0000 0.0000 0.0000 1
O O4 4 0.0000 0.4638 0.7500 1
]
|
3.34
|
0.06
|
0.5739
|
0.0626
|
MP
|
WI3O
|
data_[W4I12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [13.9867]
_cell_length_b [13.9867]
_cell_length_c [3.8678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [WI3O]
_chemical_formula_sum '[W4 I12 O4]'
_cell_volume [756.6443]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 4 0.1070 0.8930 0.5000 1
I I1 8 0.0987 0.6993 0.5000 1
I I2 4 0.0992 0.0992 0.5000 1
O O3 4 0.1021 0.8979 0.0000 1
]
|
0.886
|
0.033
|
0.2934
|
0.0392
|
MP
|
As9Pb7S20
|
data_[As18Pb14S40]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.3596]
_cell_length_b [25.9787]
_cell_length_c [8.4087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1269]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [As9Pb7S20]
_chemical_formula_sum '[As18 Pb14 S40]'
_cell_volume [1826.1306]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 2 0.0662 0.8560 0.1736 1
As As1 2 0.0718 0.8643 0.6275 1
As As2 2 0.1127 0.6517 0.9230 1
As As3 2 0.1182 0.6369 0.3552 1
As As4 2 0.2630 0.1584 0.3768 1
As As5 2 0.2723 0.2751 0.5980 1
As As6 2 0.3782 0.7657 0.1212 1
As As7 2 0.4332 0.5528 0.3950 1
As As8 2 0.4458 0.5437 0.8702 1
Pb Pb9 2 0.0532 0.5074 0.6254 1
Pb Pb10 2 0.0549 0.5011 0.1262 1
Pb Pb11 2 0.1840 0.2733 0.1233 1
Pb Pb12 2 0.2850 0.1280 0.8805 1
Pb Pb13 2 0.3499 0.7399 0.6461 1
Pb Pb14 2 0.4422 0.9142 0.8848 1
Pb Pb15 2 0.4622 0.9157 0.3791 1
S S16 2 0.0263 0.2013 0.9044 1
S S17 2 0.0618 0.2147 0.3857 1
S S18 2 0.0740 0.0927 0.1380 1
S S19 2 0.0805 0.3844 0.6040 1
S S20 2 0.0925 0.0820 0.6383 1
S S21 2 0.0938 0.3879 0.1828 1
S S22 2 0.2128 0.9283 0.1378 1
S S23 2 0.2356 0.9354 0.6254 1
S S24 2 0.2403 0.8067 0.3247 1
S S25 2 0.2657 0.5987 0.5688 1
S S26 2 0.2717 0.8066 0.9079 1
S S27 2 0.2731 0.5982 0.1632 1
S S28 2 0.2759 0.4740 0.8718 1
S S29 2 0.2911 0.4788 0.3755 1
S S30 2 0.3879 0.0197 0.9255 1
S S31 2 0.3887 0.3120 0.8436 1
S S32 2 0.4060 0.0234 0.3503 1
S S33 2 0.4147 0.3147 0.4042 1
S S34 2 0.4181 0.1917 0.1689 1
S S35 2 0.4186 0.1995 0.6092 1
]
|
0.143
|
0.029
|
0.0844
|
0.0354
|
MP
|
H6N4O9
|
data_[H12N8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [4.5703]
_cell_length_b [16.0308]
_cell_length_c [6.1060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H6N4O9]
_chemical_formula_sum '[H12 N8 O18]'
_cell_volume [447.3537]
_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
[
H H0 4 0.0959 0.0436 0.0405 1
H H1 4 0.1607 0.9754 0.2461 1
H H2 4 0.2099 0.3194 0.8719 1
N N3 4 0.1354 0.7339 0.7700 1
N N4 2 0.0000 0.0000 0.1404 1
N N5 2 0.0000 0.5000 0.4095 1
O O6 4 0.0011 0.3355 0.8702 1
O O7 4 0.0089 0.2023 0.7537 1
O O8 4 0.1112 0.2208 0.2833 1
O O9 4 0.1640 0.4495 0.5134 1
O O10 2 0.0000 0.5000 0.2029 1
]
|
1.616
|
0.174
|
0.4092
|
0.1408
|
MP
|
Ba3La3Mn2(WO6)3
|
data_[Ba9La9Mn6W9O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8286]
_cell_length_b [5.8286]
_cell_length_c [41.6025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba3La3Mn2(WO6)3]
_chemical_formula_sum '[Ba9 La9 Mn6 W9 O54]'
_cell_volume [1223.9962]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.0854 1
Ba Ba1 3 0.0000 0.0000 0.1900 1
Ba Ba2 3 0.0000 0.0000 0.9163 1
La La3 3 0.0000 0.0000 0.3662 1
La La4 3 0.0000 0.0000 0.6396 1
La La5 3 0.0000 0.0000 0.8204 1
Mn Mn6 3 0.0000 0.0000 0.2766 1
Mn Mn7 3 0.0000 0.0000 0.7244 1
W W8 3 0.0000 0.0000 0.4474 1
W W9 3 0.0000 0.0000 0.5531 1
W W10 3 0.0000 0.0000 0.9996 1
O O11 9 0.0017 0.5009 0.6402 1
O O12 9 0.0045 0.5023 0.1947 1
O O13 9 0.0058 0.5029 0.3576 1
O O14 9 0.0329 0.5164 0.0819 1
O O15 9 0.1709 0.3418 0.1370 1
O O16 9 0.1806 0.3613 0.2489 1
]
|
1.495
|
0.117
|
0.393
|
0.1046
|
MP
|
Ca6Si3H2O13
|
data_[Ca12Si6H4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8926]
_cell_length_b [7.0061]
_cell_length_c [12.9854]
_cell_angle_alpha [90.7998]
_cell_angle_beta [97.6327]
_cell_angle_gamma [98.0530]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca6Si3H2O13]
_chemical_formula_sum '[Ca12 Si6 H4 O26]'
_cell_volume [615.0377]
_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 2 0.0813 0.1946 0.1016 1
Ca Ca1 2 0.1071 0.5278 0.7091 1
Ca Ca2 2 0.1901 0.2038 0.4882 1
Ca Ca3 2 0.3162 0.1917 0.8758 1
Ca Ca4 2 0.4065 0.5233 0.2967 1
Ca Ca5 2 0.4401 0.9667 0.6787 1
Si Si6 2 0.1897 0.7151 0.1156 1
Si Si7 2 0.2852 0.7011 0.4909 1
Si Si8 2 0.3859 0.7113 0.9020 1
H H9 2 0.0662 0.1177 0.6767 1
H H10 2 0.1883 0.0279 0.2772 1
O O11 2 0.0142 0.8510 0.0903 1
O O12 2 0.1150 0.5106 0.1692 1
O O13 2 0.1531 0.8724 0.5109 1
O O14 2 0.1664 0.5150 0.4180 1
O O15 2 0.1898 0.2068 0.6852 1
O O16 2 0.2354 0.1608 0.3016 1
O O17 2 0.2525 0.6643 0.9998 1
O O18 2 0.2569 0.8491 0.8238 1
O O19 2 0.3582 0.6332 0.6098 1
O O20 2 0.3814 0.5113 0.8344 1
O O21 2 0.3832 0.8148 0.1953 1
O O22 2 0.3904 0.1935 0.0526 1
O O23 2 0.4787 0.7822 0.4335 1
]
|
4.72
|
0.011
|
0.6587
|
0.0164
|
MP
|
IrWN5ClO4
|
data_[Ir4W4N20Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2737]
_cell_length_b [8.9950]
_cell_length_c [9.2140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [IrWN5ClO4]
_chemical_formula_sum '[Ir4 W4 N20 Cl4 O16]'
_cell_volume [1017.2447]
_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
[
Ir Ir0 4 0.1484 0.2500 0.1241 1
W W1 4 0.0439 0.2500 0.6816 1
N N2 8 0.1083 0.0902 0.2184 1
N N3 8 0.1969 0.0527 0.9058 1
N N4 4 0.2085 0.7500 0.6074 1
Cl Cl5 4 0.0096 0.7500 0.0516 1
O O6 8 0.1731 0.0828 0.7843 1
O O7 4 0.0940 0.7500 0.3654 1
O O8 4 0.1219 0.2500 0.5225 1
]
|
0.331
|
1.419
|
0.1551
|
0.5514
|
MP
|
UTlO3
|
data_[U1Tl1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3577]
_cell_length_b [4.3577]
_cell_length_c [4.3577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [UTlO3]
_chemical_formula_sum '[U1 Tl1 O3]'
_cell_volume [82.7517]
_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
[
U U0 1 0.0000 0.0000 0.0000 1
Tl Tl1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.0000 0.5000 1
]
|
0.274
|
0.0
|
0.1358
|
0.0
|
MP
|
NiRu5C17O16
|
data_[Ni2Ru10C34O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3603]
_cell_length_b [10.1044]
_cell_length_c [16.2944]
_cell_angle_alpha [85.2059]
_cell_angle_beta [83.3167]
_cell_angle_gamma [63.3779]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiRu5C17O16]
_chemical_formula_sum '[Ni2 Ru10 C34 O32]'
_cell_volume [1367.5231]
_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
[
Ni Ni0 2 0.2744 0.7815 0.3448 1
Ru Ru1 2 0.0058 0.0126 0.7298 1
Ru Ru2 2 0.0215 0.6992 0.3401 1
Ru Ru3 2 0.0503 0.7577 0.1584 1
Ru Ru4 2 0.3209 0.8276 0.1838 1
Ru Ru5 2 0.3218 0.5429 0.2402 1
C C6 2 0.0171 0.0790 0.3618 1
C C7 2 0.0326 0.8487 0.8038 1
C C8 2 0.0705 0.5808 0.1125 1
C C9 2 0.0747 0.4166 0.6926 1
C C10 2 0.1234 0.5847 0.4330 1
C C11 2 0.1333 0.8210 0.0592 1
C C12 2 0.1644 0.7666 0.2585 1
C C13 2 0.1665 0.1863 0.5905 1
C C14 2 0.1693 0.1242 0.8626 1
C C15 2 0.2322 0.9346 0.7100 1
C C16 2 0.2780 0.3770 0.2662 1
C C17 2 0.3129 0.0031 0.1270 1
C C18 2 0.3438 0.7799 0.4420 1
C C19 2 0.4337 0.8392 0.2757 1
C C20 2 0.4559 0.4503 0.1439 1
C C21 2 0.4854 0.2816 0.8817 1
C C22 2 0.4900 0.4766 0.3113 1
O O23 2 0.0200 0.1433 0.4170 1
O O24 2 0.0571 0.7448 0.8468 1
O O25 2 0.0784 0.4770 0.0827 1
O O26 2 0.1333 0.4893 0.7096 1
O O27 2 0.1631 0.8583 0.9924 1
O O28 2 0.1835 0.5101 0.4893 1
O O29 2 0.2549 0.2734 0.2806 1
O O30 2 0.2780 0.1251 0.5448 1
O O31 2 0.3023 0.0564 0.8769 1
O O32 2 0.3125 0.1075 0.0911 1
O O33 2 0.3636 0.3451 0.9201 1
O O34 2 0.3712 0.8812 0.7008 1
O O35 2 0.3909 0.7784 0.5046 1
O O36 2 0.4009 0.5717 0.6492 1
O O37 2 0.4616 0.1398 0.7038 1
O O38 2 0.4659 0.6109 0.9142 1
]
|
1.924
|
0.261
|
0.4466
|
0.1891
|
MP
|
Bi2Te2S
|
data_[Bi6Te6S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3168]
_cell_length_b [4.3168]
_cell_length_c [30.1685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Bi2Te2S]
_chemical_formula_sum '[Bi6 Te6 S3]'
_cell_volume [486.8668]
_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
[
Bi Bi0 3 0.0000 0.0000 0.4009 1
Bi Bi1 3 0.0000 0.0000 0.5936 1
Te Te2 3 0.0000 0.0000 0.7930 1
Te Te3 3 0.0000 0.0000 0.9954 1
S S4 3 0.0000 0.0000 0.2170 1
]
|
0.752
|
0.052
|
0.2658
|
0.056
|
MP
|
Na2Mo2O5
|
data_[Na8Mo8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [14.8296]
_cell_length_b [5.7919]
_cell_length_c [5.6689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Na2Mo2O5]
_chemical_formula_sum '[Na8 Mo8 O20]'
_cell_volume [486.9138]
_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 0.1037 0.5301 0.0018 1
Mo Mo1 4 0.0000 0.0000 0.9787 1
Mo Mo2 4 0.2500 0.0610 0.0656 1
O O3 8 0.0203 0.2477 0.2307 1
O O4 8 0.1412 0.5816 0.4581 1
O O5 4 0.2500 0.1244 0.4104 1
]
|
0.555
|
0.131
|
0.2195
|
0.114
|
MP
|
V2OF8
|
data_[V8O4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.1092]
_cell_length_b [5.3823]
_cell_length_c [14.9707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [V2OF8]
_chemical_formula_sum '[V8 O4 F32]'
_cell_volume [710.6384]
_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 0.0970 0.1934 0.8750 1
V V1 4 0.4554 0.0597 0.3389 1
O O2 4 0.2975 0.0590 0.8573 1
F F3 4 0.0776 0.1107 0.4154 1
F F4 4 0.0808 0.2973 0.6175 1
F F5 4 0.1392 0.4443 0.8093 1
F F6 4 0.1955 0.3169 0.9806 1
F F7 4 0.3643 0.1924 0.2201 1
F F8 4 0.4032 0.0931 0.5771 1
F F9 4 0.4676 0.3497 0.3933 1
F F10 2 0.0000 0.0483 0.7500 1
F F11 2 0.5000 0.1910 0.7500 1
]
|
2.557
|
0.012
|
0.5108
|
0.0176
|
MP
|
AsIF12
|
data_[As4I4F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [9.6258]
_cell_length_b [9.6258]
_cell_length_c [9.6258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [AsIF12]
_chemical_formula_sum '[As4 I4 F48]'
_cell_volume [891.8795]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.0000 0.0000 0.5000 1
I I1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0596 0.1025 0.6415 1
F F3 24 0.0620 0.6160 0.3632 1
]
|
0.649
|
0.0
|
0.2425
|
0.0
|
MP
|
Ba2U(AsO5)2
|
data_[Ba16U8As16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3875]
_cell_length_b [8.9142]
_cell_length_c [21.7383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5345]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2U(AsO5)2]
_chemical_formula_sum '[Ba16 U8 As16 O80]'
_cell_volume [2126.0611]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0380 0.2017 0.0629 1
Ba Ba1 4 0.0424 0.0020 0.2814 1
Ba Ba2 4 0.4452 0.5153 0.7193 1
Ba Ba3 4 0.4854 0.7044 0.9442 1
U U4 4 0.2487 0.0957 0.8934 1
U U5 4 0.2506 0.5940 0.1269 1
As As6 4 0.2017 0.0360 0.4647 1
As As7 4 0.2321 0.2365 0.7289 1
As As8 4 0.2760 0.7218 0.2905 1
As As9 4 0.2869 0.5444 0.5486 1
O O10 4 0.1055 0.5121 0.3771 1
O O11 4 0.1116 0.6964 0.1241 1
O O12 4 0.1184 0.5806 0.9076 1
O O13 4 0.1217 0.7165 0.2674 1
O O14 4 0.1319 0.5435 0.5224 1
O O15 4 0.1498 0.0176 0.5331 1
O O16 4 0.1656 0.0960 0.6742 1
O O17 4 0.1680 0.2011 0.7925 1
O O18 4 0.1714 0.2241 0.4437 1
O O19 4 0.1753 0.0965 0.1958 1
O O20 4 0.3355 0.6106 0.8207 1
O O21 4 0.3375 0.7012 0.5956 1
O O22 4 0.3413 0.5811 0.3455 1
O O23 4 0.3417 0.6790 0.2282 1
O O24 4 0.3425 0.5520 0.4812 1
O O25 4 0.3457 0.1101 0.0928 1
O O26 4 0.3545 0.0017 0.4860 1
O O27 4 0.3863 0.2304 0.7511 1
O O28 4 0.3898 0.2039 0.9109 1
O O29 4 0.3915 0.0159 0.6343 1
]
|
2.261
|
0.0
|
0.4826
|
0.0
|
MP
|
Li3FeB8O15
|
data_[Li12Fe4B32O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2431]
_cell_length_b [11.4648]
_cell_length_c [11.9945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3FeB8O15]
_chemical_formula_sum '[Li12 Fe4 B32 O60]'
_cell_volume [1270.9018]
_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 0.0731 0.5797 0.9226 1
Li Li1 4 0.1109 0.1598 0.9477 1
Li Li2 4 0.4825 0.6672 0.7825 1
Fe Fe3 4 0.2458 0.6615 0.5308 1
B B4 4 0.1011 0.6606 0.1232 1
B B5 4 0.1357 0.2472 0.7128 1
B B6 4 0.1755 0.0386 0.6838 1
B B7 4 0.1946 0.0591 0.1431 1
B B8 4 0.2205 0.6319 0.3016 1
B B9 4 0.2778 0.1149 0.3294 1
B B10 4 0.3466 0.0994 0.5285 1
B B11 4 0.4970 0.2092 0.4017 1
O O12 4 0.0764 0.7355 0.0355 1
O O13 4 0.0786 0.1395 0.6908 1
O O14 4 0.0950 0.5422 0.1056 1
O O15 4 0.1524 0.7056 0.2233 1
O O16 4 0.1553 0.1766 0.1232 1
O O17 4 0.1754 0.2189 0.3189 1
O O18 4 0.1755 0.5098 0.5520 1
O O19 4 0.2055 0.5136 0.2924 1
O O20 4 0.2443 0.0250 0.2458 1
O O21 4 0.2607 0.0634 0.4406 1
O O22 4 0.2983 0.6858 0.3839 1
O O23 4 0.3201 0.0756 0.6380 1
O O24 4 0.4084 0.7024 0.6198 1
O O25 4 0.4229 0.1640 0.3118 1
O O26 4 0.4705 0.1680 0.5100 1
]
|
3.196
|
0.064
|
0.5633
|
0.0659
|
MP
|
Zr2P2O9
|
data_[Zr8P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.7461]
_cell_length_b [8.7982]
_cell_length_c [12.0367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Zr2P2O9]
_chemical_formula_sum '[Zr8 P8 O36]'
_cell_volume [714.4183]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.0000 0.2061 0.4370 1
P P1 8 0.0000 0.1067 0.1466 1
O O2 16 0.1747 0.1903 0.0848 1
O O3 8 0.0000 0.0628 0.8764 1
O O4 8 0.0000 0.1388 0.2707 1
O O5 4 0.0000 0.0000 0.5000 1
]
|
4.107
|
0.0
|
0.6242
|
0.0
|
MP
|
Se
|
data_[Se64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.7392]
_cell_length_b [15.3090]
_cell_length_c [10.1539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Se]
_chemical_formula_sum '[Se64]'
_cell_volume [2440.5005]
_cell_formula_units_Z [64]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4 0.0134 0.0940 0.7645 1
Se Se1 4 0.0153 0.7140 0.8791 1
Se Se2 4 0.0864 0.1754 0.1716 1
Se Se3 4 0.0932 0.5097 0.1524 1
Se Se4 4 0.1854 0.6424 0.5481 1
Se Se5 4 0.1932 0.1905 0.0211 1
Se Se6 4 0.2305 0.5474 0.7228 1
Se Se7 4 0.2314 0.7152 0.1110 1
Se Se8 4 0.2382 0.0081 0.7255 1
Se Se9 4 0.3041 0.0894 0.5629 1
Se Se10 4 0.3086 0.2363 0.6354 1
Se Se11 4 0.3538 0.0248 0.1577 1
Se Se12 4 0.3555 0.6853 0.0002 1
Se Se13 4 0.4736 0.7139 0.1505 1
Se Se14 4 0.4741 0.1455 0.8971 1
Se Se15 4 0.4756 0.5462 0.7584 1
]
|
1.77
|
0.0
|
0.4285
|
0.0
|
MP
|
Ba2UBeO6
|
data_[Ba8U4Be4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2213]
_cell_length_b [8.2213]
_cell_length_c [8.2213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2UBeO6]
_chemical_formula_sum '[Ba8 U4 Be4 O24]'
_cell_volume [555.6726]
_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 0.2500 0.2500 0.2500 1
U U1 4 0.0000 0.0000 0.5000 1
Be Be2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2433 1
]
|
1.74
|
0.156
|
0.4248
|
0.1299
|
MP
|
Cs2RbYCl6
|
data_[Cs8Rb4Y4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5742]
_cell_length_b [11.5742]
_cell_length_c [11.5742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbYCl6]
_chemical_formula_sum '[Cs8 Rb4 Y4 Cl24]'
_cell_volume [1550.5227]
_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
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Y Y2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2285 1
]
|
4.934
|
0.007
|
0.6698
|
0.0115
|
MP
|
BaZn2Si2O7
|
data_[Ba4Zn8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [13.0847]
_cell_length_b [7.9984]
_cell_length_c [6.7117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaZn2Si2O7]
_chemical_formula_sum '[Ba4 Zn8 Si8 O28]'
_cell_volume [702.4237]
_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 0.2288 0.2500 1
Zn Zn1 8 0.2242 0.5000 0.0000 1
Si Si2 8 0.1187 0.2055 0.7500 1
O O3 16 0.1309 0.3105 0.5445 1
O O4 8 0.1932 0.0368 0.7500 1
O O5 4 0.0000 0.1195 0.7500 1
]
|
3.301
|
0.0
|
0.5711
|
0.0
|
MP
|
NaH18C9I(NO)3
|
data_[Na2H36C18I2N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0796]
_cell_length_b [11.6415]
_cell_length_c [11.8368]
_cell_angle_alpha [61.0649]
_cell_angle_beta [87.6737]
_cell_angle_gamma [88.0589]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaH18C9I(NO)3]
_chemical_formula_sum '[Na2 H36 C18 I2 N6 O6]'
_cell_volume [1093.9163]
_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 1 0.0593 0.0096 0.0155 1
Na Na1 1 0.4519 0.0100 0.0176 1
H H2 1 0.0069 0.4990 0.5411 1
H H3 1 0.1503 0.8824 0.5231 1
H H4 1 0.1515 0.7460 0.4046 1
H H5 1 0.1529 0.5860 0.8818 1
H H6 1 0.1780 0.5393 0.6163 1
H H7 1 0.2445 0.2317 0.6281 1
H H8 1 0.2484 0.0344 0.4447 1
H H9 1 0.2490 0.5173 0.0309 1
H H10 1 0.2497 0.1292 0.2375 1
H H11 1 0.2518 0.6285 0.1269 1
H H12 1 0.2523 0.8103 0.2537 1
H H13 1 0.3472 0.8803 0.5190 1
H H14 1 0.3477 0.7427 0.4023 1
H H15 1 0.3508 0.5829 0.8797 1
H H16 1 0.3824 0.5177 0.6035 1
H H17 1 0.5378 0.6395 0.2298 1
H H18 1 0.5432 0.1932 0.1321 1
H H19 1 0.6021 0.3886 0.2861 1
H H20 1 0.6233 0.3853 0.3480 1
H H21 1 0.6317 0.5959 0.2657 1
H H22 1 0.6489 0.1426 0.6024 1
H H23 1 0.6512 0.1824 0.3823 1
H H24 1 0.6799 0.2972 0.1360 1
H H25 1 0.7202 0.1999 0.0592 1
H H26 1 0.7476 0.7494 0.1885 1
H H27 1 0.7510 0.3822 0.7571 1
H H28 1 0.7534 0.7447 0.8776 1
H H29 1 0.7850 0.9026 0.3748 1
H H30 1 0.8491 0.1261 0.3968 1
H H31 1 0.8532 0.1429 0.5971 1
H H32 1 0.8717 0.5965 0.2612 1
H H33 1 0.8750 0.3792 0.3470 1
H H34 1 0.8963 0.3787 0.2852 1
H H35 1 0.9171 0.2885 0.1113 1
H H36 1 0.9614 0.6337 0.2281 1
H H37 1 0.9887 0.2545 0.1383 1
C C38 1 0.2435 0.2227 0.7260 1
C C39 1 0.2477 0.8350 0.8079 1
C C40 1 0.2487 0.7281 0.0406 1
C C41 1 0.2487 0.9315 0.4649 1
C C42 1 0.2503 0.0380 0.2304 1
C C43 1 0.2504 0.7991 0.3511 1
C C44 1 0.2507 0.5936 0.9287 1
C C45 1 0.2776 0.4806 0.6568 1
C C46 1 0.2804 0.3892 0.8055 1
C C47 1 0.6616 0.2027 0.1412 1
C C48 1 0.7385 0.1273 0.3638 1
C C49 1 0.7466 0.6472 0.2055 1
C C50 1 0.7466 0.3460 0.5346 1
C C51 1 0.7499 0.1919 0.5989 1
C C52 1 0.7502 0.7642 0.9605 1
C C53 1 0.7515 0.2789 0.7755 1
C C54 1 0.7517 0.5307 0.0801 1
C C55 1 0.7529 0.9774 0.2765 1
I I56 1 0.2515 0.3502 0.3402 1
I I57 1 0.7586 0.6550 0.6690 1
N N58 1 0.2490 0.7263 0.9199 1
N N59 1 0.2498 0.9281 0.3434 1
N N60 1 0.2595 0.3409 0.7266 1
N N61 1 0.7180 0.0973 0.2642 1
N N62 1 0.7473 0.2725 0.6605 1
N N63 1 0.7518 0.6423 0.0835 1
O O64 1 0.2313 0.1192 0.8285 1
O O65 1 0.2452 0.8300 0.0473 1
O O66 1 0.2513 0.0408 0.1218 1
O O67 1 0.7431 0.8713 0.9551 1
O O68 1 0.7452 0.9516 0.1857 1
O O69 1 0.7556 0.1789 0.8805 1
]
|
0.168
|
0.587
|
0.0951
|
0.3282
|
MP
|
BaCo2(PO4)2
|
data_[Ba1Co2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7679]
_cell_length_b [4.8718]
_cell_length_c [8.5176]
_cell_angle_alpha [90.4085]
_cell_angle_beta [106.1146]
_cell_angle_gamma [119.2242]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCo2(PO4)2]
_chemical_formula_sum '[Ba1 Co2 P2 O8]'
_cell_volume [163.4636]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Co Co1 2 0.3275 0.1492 0.5051 1
P P2 2 0.1432 0.5710 0.7188 1
O O3 2 0.0882 0.8508 0.6587 1
O O4 2 0.2024 0.7565 0.3403 1
O O5 2 0.2748 0.6355 0.9087 1
O O6 2 0.4046 0.5551 0.6486 1
]
|
2.087
|
0.026
|
0.4646
|
0.0325
|
MP
|
LiMnVP2(HO5)2
|
data_[Li3Mn3V3P6H6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3519]
_cell_length_b [8.1184]
_cell_length_c [10.1121]
_cell_angle_alpha [111.2341]
_cell_angle_beta [103.4006]
_cell_angle_gamma [94.7250]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMnVP2(HO5)2]
_chemical_formula_sum '[Li3 Mn3 V3 P6 H6 O30]'
_cell_volume [537.9697]
_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 1 0.0107 0.7660 0.1626 1
Li Li1 1 0.6563 0.5691 0.5044 1
Li Li2 1 0.9883 0.2338 0.8370 1
Mn Mn3 1 0.0019 0.0017 0.0009 1
Mn Mn4 1 0.3348 0.6681 0.3336 1
Mn Mn5 1 0.6601 0.3326 0.6657 1
V V6 1 0.1726 0.8339 0.6657 1
V V7 1 0.4988 0.4994 0.9997 1
V V8 1 0.8317 0.1656 0.3329 1
P P9 1 0.0859 0.5905 0.8593 1
P P10 1 0.2433 0.0767 0.4738 1
P P11 1 0.4216 0.2576 0.1929 1
P P12 1 0.5828 0.7444 0.8076 1
P P13 1 0.7580 0.9236 0.5251 1
P P14 1 0.9127 0.4103 0.1408 1
H H15 1 0.0948 0.5555 0.4287 1
H H16 1 0.2565 0.1023 0.9095 1
H H17 1 0.4237 0.2229 0.7625 1
H H18 1 0.5732 0.7772 0.2375 1
H H19 1 0.7445 0.8976 0.0897 1
H H20 1 0.9187 0.4359 0.5778 1
O O21 1 0.0858 0.1882 0.4406 1
O O22 1 0.0957 0.6254 0.7187 1
O O23 1 0.1035 0.5368 0.1763 1
O O24 1 0.1093 0.7617 0.9944 1
O O25 1 0.1309 0.0238 0.8500 1
O O26 1 0.2037 0.6576 0.4826 1
O O27 1 0.2088 0.9001 0.3415 1
O O28 1 0.2263 0.1437 0.1586 1
O O29 1 0.2324 0.0451 0.6173 1
O O30 1 0.2363 0.4718 0.8910 1
O O31 1 0.4236 0.8547 0.7752 1
O O32 1 0.4333 0.2895 0.0496 1
O O33 1 0.4388 0.1891 0.5069 1
O O34 1 0.4562 0.4338 0.3254 1
O O35 1 0.4639 0.6751 0.1836 1
O O36 1 0.5329 0.3245 0.8156 1
O O37 1 0.5594 0.5737 0.6719 1
O O38 1 0.5651 0.8027 0.4934 1
O O39 1 0.5675 0.7071 0.9474 1
O O40 1 0.5787 0.1457 0.2262 1
O O41 1 0.7622 0.5288 0.1090 1
O O42 1 0.7623 0.9520 0.3803 1
O O43 1 0.7762 0.8637 0.8453 1
O O44 1 0.7929 0.1013 0.6558 1
O O45 1 0.7934 0.3572 0.5170 1
O O46 1 0.8699 0.9760 0.1497 1
O O47 1 0.8896 0.2388 0.0060 1
O O48 1 0.8952 0.4628 0.8223 1
O O49 1 0.9037 0.3766 0.2820 1
O O50 1 0.9063 0.8040 0.5579 1
]
|
1.008
|
0.042
|
0.3163
|
0.0474
|
MP
|
In6Sn8S19
|
data_[In6Sn8S19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.8647]
_cell_length_b [15.0654]
_cell_length_c [15.0962]
_cell_angle_alpha [62.5006]
_cell_angle_beta [83.3082]
_cell_angle_gamma [82.8387]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In6Sn8S19]
_chemical_formula_sum '[In6 Sn8 S19]'
_cell_volume [771.8238]
_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
[
In In0 1 0.0142 0.8542 0.1158 1
In In1 1 0.2094 0.3454 0.2344 1
In In2 1 0.2566 0.8924 0.5948 1
In In3 1 0.3955 0.0767 0.1352 1
In In4 1 0.6053 0.9215 0.8649 1
In In5 1 0.9861 0.1454 0.8840 1
Sn Sn6 1 0.3260 0.3987 0.9390 1
Sn Sn7 1 0.3556 0.4704 0.6323 1
Sn Sn8 1 0.4230 0.7761 0.3803 1
Sn Sn9 1 0.5755 0.2262 0.6176 1
Sn Sn10 1 0.6443 0.5324 0.3669 1
Sn Sn11 1 0.6715 0.5974 0.0699 1
Sn Sn12 1 0.7432 0.1085 0.4063 1
Sn Sn13 1 0.7905 0.6540 0.7645 1
S S14 1 0.0356 0.3723 0.5502 1
S S15 1 0.0822 0.0523 0.7728 1
S S16 1 0.1116 0.8021 0.9747 1
S S17 1 0.1332 0.5299 0.2158 1
S S18 1 0.1971 0.0855 0.5326 1
S S19 1 0.2525 0.5994 0.8987 1
S S20 1 0.2863 0.1505 0.2698 1
S S21 1 0.3283 0.6995 0.6346 1
S S22 1 0.4727 0.2626 0.7804 1
S S23 1 0.4993 0.0013 0.9994 1
S S24 1 0.5266 0.7377 0.2205 1
S S25 1 0.6733 0.2942 0.3659 1
S S26 1 0.7155 0.8424 0.7335 1
S S27 1 0.7499 0.4057 0.0944 1
S S28 1 0.8029 0.9211 0.4641 1
S S29 1 0.8647 0.4728 0.7839 1
S S30 1 0.8879 0.1979 0.0268 1
S S31 1 0.9188 0.9455 0.2268 1
S S32 1 0.9648 0.6281 0.4492 1
]
|
0.506
|
0.017
|
0.2067
|
0.0232
|
MP
|
AlH36C12S6(IO2)3
|
data_[Al3H108C36S18I9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.9242]
_cell_length_b [10.9242]
_cell_length_c [24.9686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [AlH36C12S6(IO2)3]
_chemical_formula_sum '[Al3 H108 C36 S18 I9 O18]'
_cell_volume [2580.5061]
_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
[
Al Al0 3 0.0000 0.0000 0.0000 1
H H1 18 0.0125 0.5851 0.4584 1
H H2 18 0.0133 0.8245 0.1583 1
H H3 18 0.0287 0.8373 0.3936 1
H H4 18 0.0327 0.2472 0.6703 1
H H5 18 0.0352 0.4156 0.9627 1
H H6 18 0.0387 0.2908 0.5166 1
C C7 18 0.0024 0.2596 0.6296 1
C C8 18 0.0132 0.7427 0.1325 1
S S9 18 0.0647 0.5764 0.7363 1
I I10 6 0.0000 0.0000 0.2488 1
I I11 3 -0.0000 0.0000 0.5000 1
O O12 18 0.0259 0.1563 0.9570 1
]
|
3.384
|
0.154
|
0.577
|
0.1286
|
MP
|
LuH2ClO2
|
data_[Lu2H4Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1883]
_cell_length_b [3.5115]
_cell_length_c [6.6162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LuH2ClO2]
_chemical_formula_sum '[Lu2 H4 Cl2 O4]'
_cell_volume [139.1415]
_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
[
Lu Lu0 2 0.2788 0.7500 0.1050 1
H H1 2 0.1282 0.2500 0.7671 1
H H2 2 0.3628 0.7500 0.6984 1
Cl Cl3 2 0.2273 0.2500 0.4193 1
O O4 2 0.1064 0.2500 0.9088 1
O O5 2 0.4565 0.7500 0.8424 1
]
|
4.825
|
0.001
|
0.6642
|
0.0024
|
MP
|
Ba5Ru2Br2O9
|
data_[Ba10Ru4Br4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ru 2.2000 1.3000 0.6610
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9366]
_cell_length_b [5.9366]
_cell_length_c [25.9282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba5Ru2Br2O9]
_chemical_formula_sum '[Ba10 Ru4 Br4 O18]'
_cell_volume [791.3739]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.1735 1
Ba Ba1 4 0.3333 0.6667 0.9137 1
Ba Ba2 2 0.3333 0.6667 0.7500 1
Ru Ru3 4 0.0000 0.0000 0.1949 1
Br Br4 4 0.3333 0.6667 0.4540 1
O O5 12 0.1598 0.3197 0.6579 1
O O6 6 0.1509 0.3019 0.2500 1
]
|
0.472
|
0.0
|
0.1974
|
0.0
|
MP
|
H2S
|
data_[H32S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [8.3696]
_cell_length_b [8.4853]
_cell_length_c [10.4253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [H2S]
_chemical_formula_sum '[H32 S16]'
_cell_volume [740.3891]
_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
[
H H0 16 0.0799 0.0884 0.3117 1
H H1 16 0.1604 0.1469 0.0609 1
S S2 8 0.0305 0.0000 0.7500 1
S S3 8 0.2500 0.2433 0.5000 1
]
|
4.435
|
0.005
|
0.6432
|
0.0088
|
MP
|
Ba2SrI6
|
data_[Ba4Sr2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.9945]
_cell_length_b [7.9945]
_cell_length_c [15.6165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ba2SrI6]
_chemical_formula_sum '[Ba4 Sr2 I12]'
_cell_volume [998.0798]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.1666 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
I I2 8 0.1924 0.8076 0.3403 1
I I3 4 0.2054 0.7946 0.0000 1
]
|
3.943
|
0.024
|
0.6142
|
0.0305
|
MP
|
Rb4CO4
|
data_[Rb4C1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [5.7654]
_cell_length_b [5.7654]
_cell_length_c [5.7654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Rb4CO4]
_chemical_formula_sum '[Rb4 C1 O4]'
_cell_volume [191.6415]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2777 0.2777 0.2777 1
C C1 1 0.0000 0.0000 0.0000 1
O O2 4 0.1450 0.1450 0.8550 1
]
|
1.835
|
0.264
|
0.4363
|
0.1907
|
MP
|
Cs2HgBr4
|
data_[Cs8Hg4Br16]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5189]
_cell_length_b [8.1867]
_cell_length_c [14.4413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2HgBr4]
_chemical_formula_sum '[Cs8 Hg4 Br16]'
_cell_volume [1243.6145]
_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 0.0173 0.7500 0.1708 1
Cs Cs1 4 0.1210 0.2500 0.4003 1
Hg Hg2 4 0.2222 0.2500 0.0767 1
Br Br3 8 0.1784 0.0138 0.6576 1
Br Br4 4 0.0280 0.7500 0.9114 1
Br Br5 4 0.1783 0.7500 0.4054 1
]
|
2.687
|
0.006
|
0.5223
|
0.0101
|
MP
|
CsUCrO6
|
data_[Cs4U4Cr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5913]
_cell_length_b [8.4421]
_cell_length_c [10.6393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsUCrO6]
_chemical_formula_sum '[Cs4 U4 Cr4 O24]'
_cell_volume [656.9077]
_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 0.0377 0.7384 0.8671 1
U U1 4 0.4894 0.5176 0.6772 1
Cr Cr2 4 0.3968 0.1434 0.4433 1
O O3 4 0.1795 0.1330 0.4281 1
O O4 4 0.2412 0.5544 0.6224 1
O O5 4 0.2634 0.5196 0.2629 1
O O6 4 0.4352 0.2112 0.2878 1
O O7 4 0.4672 0.5596 0.8946 1
O O8 4 0.4742 0.1569 0.0066 1
]
|
0.638
|
0.0
|
0.2399
|
0.0
|
MP
|
C2N2O
|
data_[C12N12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.4407]
_cell_length_b [9.4407]
_cell_length_c [6.1607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [C2N2O]
_chemical_formula_sum '[C12 N12 O6]'
_cell_volume [475.5180]
_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
[
C C0 6 0.1562 0.6248 0.2500 1
C C1 6 0.2069 0.5012 0.2500 1
N N2 6 0.0091 0.7876 0.7500 1
N N3 6 0.0898 0.3465 0.2500 1
O O4 6 0.0114 0.5910 0.2500 1
]
|
2.209
|
0.327
|
0.4773
|
0.2218
|
MP
|
Cd2B2O5
|
data_[Cd4B4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P-1]
_cell_length_a [3.5227]
_cell_length_b [6.4681]
_cell_length_c [10.0780]
_cell_angle_alpha [105.8039]
_cell_angle_beta [91.3219]
_cell_angle_gamma [91.2679]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cd2B2O5]
_chemical_formula_sum '[Cd4 B4 O10]'
_cell_volume [220.7992]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.2270 0.3475 0.5933 1
Cd Cd1 2 0.2477 0.7789 0.1250 1
B B2 2 0.3266 0.8736 0.6801 1
B B3 2 0.3283 0.3276 0.1560 1
O O4 2 0.2087 0.0790 0.6977 1
O O5 2 0.2602 0.2886 0.0175 1
O O6 2 0.2685 0.7047 0.5639 1
O O7 2 0.2765 0.5255 0.2472 1
O O8 2 0.4677 0.1549 0.2028 1
]
|
2.466
|
0.003
|
0.5024
|
0.0058
|
MP
|
K2NiF4
|
data_[K4Ni2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0750]
_cell_length_b [4.0750]
_cell_length_c [13.1995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2NiF4]
_chemical_formula_sum '[K4 Ni2 F8]'
_cell_volume [219.1865]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.3547 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.0000 0.1537 1
F F3 4 0.0000 0.5000 0.0000 1
]
|
3.669
|
0.0
|
0.5966
|
0.0
|
MP
|
K4SnO3
|
data_[K32Sn8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.5890]
_cell_length_b [11.5070]
_cell_length_c [19.1157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K4SnO3]
_chemical_formula_sum '[K32 Sn8 O24]'
_cell_volume [1449.3328]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0451 0.1104 0.2042 1
K K1 8 0.1238 0.6761 0.6548 1
K K2 8 0.2310 0.1881 0.4432 1
K K3 8 0.2446 0.0547 0.0358 1
Sn Sn4 8 0.1075 0.5665 0.8511 1
O O5 8 0.0406 0.5943 0.1556 1
O O6 8 0.0437 0.1473 0.5663 1
O O7 8 0.1243 0.0183 0.9007 1
]
|
2.302
|
0.0
|
0.4867
|
0.0
|
MP
|
LiCuSO4F
|
data_[Li8Cu8S8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0357]
_cell_length_b [6.1605]
_cell_length_c [10.1892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCuSO4F]
_chemical_formula_sum '[Li8 Cu8 S8 O32 F8]'
_cell_volume [733.5449]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0443 0.2595 0.9940 1
Cu Cu1 8 0.1426 0.3980 0.3331 1
S S2 8 0.1710 0.9096 0.2928 1
O O3 8 0.0857 0.0524 0.6423 1
O O4 8 0.1413 0.2831 0.8592 1
O O5 8 0.1778 0.0934 0.3928 1
O O6 8 0.2118 0.6259 0.6973 1
F F7 8 0.0261 0.4075 0.3996 1
]
|
0.431
|
0.0
|
0.1858
|
0.0
|
MP
|
CuH11C6NO5
|
data_[Cu8H88C48N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.2186]
_cell_length_b [10.0587]
_cell_length_c [15.2985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2931]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH11C6NO5]
_chemical_formula_sum '[Cu8 H88 C48 N8 O40]'
_cell_volume [2154.9714]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.0794 0.6599 0.2474 1
H H1 8 0.0488 0.6942 0.9613 1
H H2 8 0.0779 0.2543 0.2257 1
H H3 8 0.0795 0.9391 0.5160 1
H H4 8 0.0999 0.0825 0.2128 1
H H5 8 0.1033 0.0403 0.4359 1
H H6 8 0.1297 0.4251 0.5440 1
H H7 8 0.1407 0.3874 0.1586 1
H H8 8 0.1633 0.6756 0.9715 1
H H9 8 0.1636 0.1610 0.3328 1
H H10 8 0.1912 0.0741 0.0195 1
H H11 8 0.2470 0.3557 0.1591 1
C C12 8 0.0635 0.4804 0.3873 1
C C13 8 0.0718 0.1624 0.8877 1
C C14 8 0.1036 0.3767 0.4703 1
C C15 8 0.1142 0.0585 0.9707 1
C C16 8 0.1325 0.8233 0.7511 1
C C17 8 0.2107 0.2136 0.2293 1
N N18 8 0.1952 0.3239 0.1732 1
O O19 8 0.0089 0.2104 0.6341 1
O O20 8 0.0246 0.4899 0.6498 1
O O21 8 0.1207 0.4702 0.8621 1
O O22 8 0.1210 0.1916 0.8463 1
O O23 8 0.2167 0.3579 0.7393 1
]
|
0.422
|
0.156
|
0.1831
|
0.1299
|
MP
|
AgN3O4
|
data_[Ag8N24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.9670]
_cell_length_b [9.9172]
_cell_length_c [14.0838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AgN3O4]
_chemical_formula_sum '[Ag8 N24 O32]'
_cell_volume [833.4287]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0790 0.1051 0.1414 1
N N1 8 0.0931 0.6841 0.8705 1
N N2 8 0.0972 0.5883 0.8012 1
N N3 8 0.1556 0.6428 0.9611 1
O O4 8 0.0893 0.6350 0.7183 1
O O5 8 0.0967 0.0365 0.3170 1
O O6 8 0.1107 0.7280 0.0232 1
O O7 8 0.2378 0.0371 0.9779 1
]
|
1.979
|
0.242
|
0.4528
|
0.1792
|
MP
|
Cs3CaFe(P2O7)2
|
data_[Cs12Ca4Fe4P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.4546]
_cell_length_b [11.4214]
_cell_length_c [15.3228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Cs3CaFe(P2O7)2]
_chemical_formula_sum '[Cs12 Ca4 Fe4 P16 O56]'
_cell_volume [1654.6337]
_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 0.1274 0.6299 0.8702 1
Cs Cs1 4 0.1762 0.9894 0.0896 1
Cs Cs2 4 0.2217 0.2872 0.8042 1
Ca Ca3 4 0.0445 0.1351 0.3831 1
Fe Fe4 4 0.1502 0.6238 0.5732 1
P P5 4 0.0201 0.3549 0.0220 1
P P6 4 0.0803 0.9615 0.8281 1
P P7 4 0.0842 0.3717 0.2081 1
P P8 4 0.1515 0.3502 0.5625 1
O O9 4 0.0000 0.8136 0.3763 1
O O10 4 0.0290 0.9804 0.4869 1
O O11 4 0.0296 0.4953 0.2220 1
O O12 4 0.0310 0.0793 0.8707 1
O O13 4 0.0491 0.3666 0.6483 1
O O14 4 0.0557 0.2879 0.2824 1
O O15 4 0.0709 0.7691 0.5301 1
O O16 4 0.0814 0.9690 0.7297 1
O O17 4 0.0865 0.2570 0.5044 1
O O18 4 0.1501 0.4713 0.5150 1
O O19 4 0.1775 0.3354 0.0010 1
O O20 4 0.2044 0.6811 0.0996 1
O O21 4 0.2124 0.9131 0.8719 1
O O22 4 0.2435 0.3707 0.1811 1
]
|
2.436
|
0.0
|
0.4996
|
0.0
|
MP
|
GaS
|
data_[Ga6S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6370]
_cell_length_b [3.6370]
_cell_length_c [26.0989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [GaS]
_chemical_formula_sum '[Ga6 S6]'
_cell_volume [298.9770]
_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
[
Ga Ga0 6 0.0000 0.0000 0.0472 1
S S1 6 0.0000 0.0000 0.2448 1
]
|
1.866
|
0.005
|
0.4399
|
0.0088
|
MP
|
K2ZrTe3
|
data_[K8Zr4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3157]
_cell_length_b [14.3660]
_cell_length_c [7.0104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2ZrTe3]
_chemical_formula_sum '[K8 Zr4 Te12]'
_cell_volume [901.8191]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1018 0.1372 0.0580 1
K K1 4 0.3443 0.0363 0.6633 1
Zr Zr2 4 0.2926 0.7493 0.3092 1
Te Te3 4 0.0783 0.6508 0.9989 1
Te Te4 4 0.2738 0.5848 0.5728 1
Te Te5 4 0.4653 0.1879 0.3348 1
]
|
0.374
|
0.0
|
0.1687
|
0.0
|
MP
|
INO4
|
data_[I4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [4.5014]
_cell_length_b [4.5014]
_cell_length_c [18.0053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [INO4]
_chemical_formula_sum '[I4 N4 O16]'
_cell_volume [364.8349]
_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
[
I I0 4 0.0000 0.0000 0.0000 1
N N1 4 0.0000 0.0000 0.5000 1
O O2 16 0.1735 0.3200 0.7956 1
]
|
1.694
|
0.483
|
0.4191
|
0.2891
|
MP
|
AlH15(OF)6
|
data_[Al2H30O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1836]
_cell_length_b [8.1944]
_cell_length_c [8.1979]
_cell_angle_alpha [74.3129]
_cell_angle_beta [74.7723]
_cell_angle_gamma [75.2404]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlH15(OF)6]
_chemical_formula_sum '[Al2 H30 O12 F12]'
_cell_volume [500.5999]
_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 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.5000 0.5000 0.5000 1
H H2 2 0.0478 0.8121 0.7033 1
H H3 2 0.0918 0.2455 0.4315 1
H H4 2 0.1222 0.6320 0.6368 1
H H5 2 0.1323 0.6212 0.1357 1
H H6 2 0.1395 0.1263 0.6319 1
H H7 2 0.1867 0.2898 0.9495 1
H H8 2 0.2115 0.3127 0.5498 1
H H9 2 0.2545 0.4082 0.0690 1
H H10 2 0.2881 0.9482 0.1887 1
H H11 2 0.3131 0.5457 0.2029 1
H H12 2 0.3594 0.8670 0.3742 1
H H13 2 0.3730 0.3614 0.8691 1
H H14 2 0.3769 0.8629 0.8688 1
H H15 2 0.4091 0.0681 0.2545 1
H H16 2 0.4539 0.7955 0.6888 1
O O17 2 0.0165 0.7165 0.6731 1
O O18 2 0.1819 0.2112 0.5239 1
O O19 2 0.2169 0.5150 0.1725 1
O O20 2 0.2881 0.3185 0.9763 1
O O21 2 0.3178 0.9745 0.2894 1
O O22 2 0.4837 0.8270 0.7845 1
F F23 2 0.0335 0.2241 0.9254 1
F F24 2 0.0783 0.9717 0.7761 1
F F25 2 0.2227 0.9236 0.0349 1
F F26 2 0.2760 0.4660 0.5736 1
F F27 2 0.4229 0.7235 0.5290 1
F F28 2 0.4727 0.5754 0.2748 1
]
|
6.131
|
0.0
|
0.7246
|
0.0
|
MP
|
MnCd4S5
|
data_[Mn3Cd12S15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1648]
_cell_length_b [4.1648]
_cell_length_c [50.8098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MnCd4S5]
_chemical_formula_sum '[Mn3 Cd12 S15]'
_cell_volume [763.2563]
_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
[
Mn Mn0 3 0.0000 0.0000 0.4004 1
Cd Cd1 3 0.0000 0.0000 0.0013 1
Cd Cd2 3 0.0000 0.0000 0.1997 1
Cd Cd3 3 0.0000 0.0000 0.6002 1
Cd Cd4 3 0.0000 0.0000 0.7981 1
S S5 3 0.0000 0.0000 0.1493 1
S S6 3 0.0000 0.0000 0.3528 1
S S7 3 0.0000 0.0000 0.5500 1
S S8 3 0.0000 0.0000 0.7472 1
S S9 3 0.0000 0.0000 0.9508 1
]
|
0.242
|
0.017
|
0.1242
|
0.0232
|
MP
|
Rb3P6N11
|
data_[Rb12P24N44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [10.6142]
_cell_length_b [10.6142]
_cell_length_c [10.6142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [Rb3P6N11]
_chemical_formula_sum '[Rb12 P24 N44]'
_cell_volume [1195.8181]
_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 0.0108 0.4892 0.5108 1
Rb Rb1 4 0.1250 0.6250 0.8750 1
P P2 24 0.0420 0.8204 0.5470 1
N N3 24 0.0109 0.3452 0.2770 1
N N4 12 0.0594 0.8750 0.6906 1
N N5 8 0.0518 0.9482 0.4482 1
]
|
4.058
|
0.0
|
0.6213
|
0.0
|
MP
|
Rb5Nd2W(NO3)11
|
data_[Rb20Nd8W4N44O132]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.4464]
_cell_length_b [15.1832]
_cell_length_c [14.4912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb5Nd2W(NO3)11]
_chemical_formula_sum '[Rb20 Nd8 W4 N44 O132]'
_cell_volume [3430.5448]
_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 0.1735 0.3849 0.4714 1
Rb Rb1 8 0.2038 0.0710 0.7665 1
Rb Rb2 4 0.0000 0.3879 0.7500 1
Nd Nd3 8 0.0897 0.2010 0.1169 1
W W4 4 0.0000 0.1498 0.7500 1
N N5 8 0.0902 0.3795 0.2199 1
N N6 8 0.0925 0.1706 0.5238 1
N N7 8 0.1077 0.3579 0.9921 1
N N8 8 0.1596 0.0697 0.0051 1
N N9 8 0.2318 0.3417 0.7350 1
N N10 4 0.0000 0.1011 0.2500 1
O O11 8 0.0254 0.3597 0.1476 1
O O12 8 0.0311 0.0610 0.1926 1
O O13 8 0.0312 0.1282 0.5386 1
O O14 8 0.0431 0.3067 0.9617 1
O O15 8 0.0750 0.2161 0.4450 1
O O16 8 0.1029 0.4556 0.2548 1
O O17 8 0.1153 0.4247 0.9454 1
O O18 8 0.1448 0.3181 0.2563 1
O O19 8 0.1456 0.1493 0.9757 1
O O20 8 0.1517 0.0522 0.0887 1
O O21 8 0.1607 0.3633 0.6764 1
O O22 8 0.1645 0.3376 0.0727 1
O O23 8 0.1669 0.1703 0.5829 1
O O24 8 0.1786 0.0115 0.9550 1
O O25 8 0.1981 0.1328 0.2781 1
O O26 8 0.2381 0.2949 0.8098 1
O O27 4 0.0000 0.1853 0.2500 1
]
|
1.39
|
0.251
|
0.3781
|
0.1839
|
MP
|
Ti4Bi2O11
|
data_[Ti16Bi8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.8928]
_cell_length_b [3.8174]
_cell_length_c [15.1768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0318]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti4Bi2O11]
_chemical_formula_sum '[Ti16 Bi8 O44]'
_cell_volume [861.6142]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.0510 0.2495 0.6404 1
Ti Ti1 8 0.1467 0.2610 0.0168 1
Bi Bi2 8 0.1803 0.1850 0.3202 1
O O3 8 0.0547 0.2491 0.9247 1
O O4 8 0.0786 0.2517 0.1282 1
O O5 8 0.1372 0.2473 0.5347 1
O O6 8 0.1828 0.2630 0.7243 1
O O7 8 0.2309 0.2387 0.9176 1
O O8 4 0.0000 0.2296 0.7500 1
]
|
2.097
|
0.009
|
0.4657
|
0.014
|
MP
|
K4Mo6Se25O
|
data_[K8Mo12Se50O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.7022]
_cell_length_b [17.5556]
_cell_length_c [11.9675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K4Mo6Se25O]
_chemical_formula_sum '[K8 Mo12 Se50 O2]'
_cell_volume [2307.3300]
_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 0.1499 0.3291 0.3788 1
K K1 4 0.1516 0.3313 0.8800 1
Mo Mo2 4 0.2314 0.0817 0.1251 1
Mo Mo3 4 0.2373 0.0958 0.6382 1
Mo Mo4 2 0.4747 0.5000 0.4933 1
Mo Mo5 2 0.4895 0.5000 0.9936 1
Se Se6 4 0.0087 0.1513 0.5469 1
Se Se7 4 0.0144 0.1516 0.0279 1
Se Se8 4 0.0578 0.1028 0.3936 1
Se Se9 4 0.0633 0.0977 0.8809 1
Se Se10 4 0.3166 0.1811 0.3119 1
Se Se11 4 0.3244 0.1922 0.8267 1
Se Se12 4 0.3495 0.2096 0.1375 1
Se Se13 4 0.3611 0.2224 0.6536 1
Se Se14 2 0.1493 0.0000 0.2390 1
Se Se15 2 0.2436 0.5000 0.3092 1
Se Se16 2 0.2574 0.5000 0.8116 1
Se Se17 2 0.2917 0.5000 0.5310 1
Se Se18 2 0.3053 0.5000 0.0320 1
Se Se19 2 0.3401 0.0000 0.5491 1
Se Se20 2 0.3407 0.0000 0.0324 1
Se Se21 2 0.4282 0.0000 0.7771 1
Se Se22 2 0.4342 0.0000 0.2579 1
O O23 2 0.1488 0.0000 0.6564 1
]
|
0.769
|
0.37
|
0.2694
|
0.2415
|
MP
|
Li6Ag3F10
|
data_[Li24Ag12F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [19.8135]
_cell_length_b [9.2039]
_cell_length_c [5.5623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li6Ag3F10]
_chemical_formula_sum '[Li24 Ag12 F40]'
_cell_volume [1014.3578]
_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 0.0175 0.2765 0.7361 1
Li Li1 4 0.0447 0.0129 0.8766 1
Li Li2 4 0.1054 0.4554 0.3275 1
Li Li3 4 0.1471 0.2697 0.8680 1
Li Li4 4 0.2023 0.7269 0.2554 1
Li Li5 4 0.2341 0.5797 0.6875 1
Ag Ag6 4 0.0796 0.5993 0.8209 1
Ag Ag7 4 0.1034 0.0754 0.3551 1
Ag Ag8 4 0.2259 0.9173 0.6993 1
F F9 4 0.0151 0.9077 0.1408 1
F F10 4 0.0309 0.5527 0.1732 1
F F11 4 0.0660 0.1990 0.0174 1
F F12 4 0.1012 0.3066 0.5678 1
F F13 4 0.1154 0.9343 0.6996 1
F F14 4 0.1481 0.6092 0.5061 1
F F15 4 0.1681 0.4333 0.0704 1
F F16 4 0.2038 0.9340 0.2899 1
F F17 4 0.2201 0.1487 0.9109 1
F F18 4 0.2267 0.7169 0.9303 1
]
|
0.094
|
0.08
|
0.0614
|
0.0783
|
MP
|
Li2Te2O5
|
data_[Li8Te8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [10.6083]
_cell_length_b [4.8682]
_cell_length_c [12.2943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Te2O5]
_chemical_formula_sum '[Li8 Te8 O20]'
_cell_volume [534.3192]
_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 0.0763 0.7062 0.4906 1
Li Li1 4 0.0769 0.1812 0.8245 1
Te Te2 4 0.2986 0.1810 0.6489 1
Te Te3 4 0.2999 0.6700 0.8749 1
O O4 4 0.1110 0.2142 0.0055 1
O O5 4 0.1112 0.7299 0.3436 1
O O6 4 0.2325 0.1767 0.2881 1
O O7 4 0.2394 0.6743 0.1698 1
O O8 4 0.3787 0.0161 0.5455 1
]
|
3.509
|
0.0
|
0.5858
|
0.0
|
MP
|
KAgPSe3
|
data_[K12Ag12P12Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
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 [8.6597]
_cell_length_b [11.4199]
_cell_length_c [21.3219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAgPSe3]
_chemical_formula_sum '[K12 Ag12 P12 Se36]'
_cell_volume [2105.3125]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1365 0.0251 0.8999 1
K K1 4 0.1877 0.6559 0.2095 1
K K2 4 0.4681 0.2079 0.4907 1
Ag Ag3 4 0.1313 0.2192 0.6027 1
Ag Ag4 4 0.1814 0.5382 0.8637 1
Ag Ag5 4 0.4600 0.1571 0.7220 1
P P6 4 0.0707 0.5756 0.0256 1
P P7 4 0.2717 0.0733 0.2301 1
P P8 4 0.4039 0.0419 0.1398 1
Se Se9 4 0.0861 0.1665 0.4129 1
Se Se10 4 0.0877 0.5601 0.7354 1
Se Se11 4 0.1560 0.6958 0.9520 1
Se Se12 4 0.1739 0.2468 0.7272 1
Se Se13 4 0.2355 0.0756 0.0594 1
Se Se14 4 0.2691 0.0108 0.5772 1
Se Se15 4 0.4094 0.6762 0.3540 1
Se Se16 4 0.4474 0.0544 0.3108 1
Se Se17 4 0.4836 0.6414 0.6465 1
]
|
1.37
|
0.0
|
0.3752
|
0.0
|
MP
|
Ba2LaI7
|
data_[Ba8La4I28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.4919]
_cell_length_b [9.2932]
_cell_length_c [11.7341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2LaI7]
_chemical_formula_sum '[Ba8 La4 I28]'
_cell_volume [1688.3820]
_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 0.1988 0.4942 0.8067 1
La La1 4 0.0000 0.0134 0.2500 1
I I2 8 0.0880 0.1565 0.5790 1
I I3 8 0.1296 0.2474 0.9619 1
I I4 8 0.1967 0.8775 0.8525 1
I I5 4 0.0000 0.3808 0.2500 1
]
|
1.871
|
0.064
|
0.4405
|
0.0659
|
MP
|
PbS
|
data_[Pb2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.1692]
_cell_length_b [4.1692]
_cell_length_c [7.3413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [PbS]
_chemical_formula_sum '[Pb2 S2]'
_cell_volume [110.5141]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 2 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.2500 1
]
|
0.012
|
0.062
|
0.0122
|
0.0643
|
MP
|
Cs3Fe2F9
|
data_[Cs6Fe4F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.4574]
_cell_length_b [6.4574]
_cell_length_c [15.1719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs3Fe2F9]
_chemical_formula_sum '[Cs6 Fe4 F18]'
_cell_volume [547.8748]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.3333 0.6667 0.4329 1
Cs Cs1 2 0.3333 0.6667 0.7500 1
Fe Fe2 4 0.0000 0.0000 0.1530 1
F F3 12 0.1497 0.2993 0.5950 1
F F4 6 0.1318 0.2636 0.2500 1
]
|
4.042
|
0.0
|
0.6203
|
0.0
|
MP
|
TbPO4
|
data_[Tb4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3374]
_cell_length_b [6.8509]
_cell_length_c [8.0116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0268]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TbPO4]
_chemical_formula_sum '[Tb4 P4 O16]'
_cell_volume [281.3116]
_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
[
Tb Tb0 4 0.1887 0.1532 0.2837 1
P P1 4 0.3108 0.6613 0.1978 1
O O2 4 0.1178 0.6627 0.6157 1
O O3 4 0.1831 0.5013 0.2485 1
O O4 4 0.3441 0.6015 0.0277 1
O O5 4 0.4062 0.2103 0.1202 1
]
|
5.892
|
0.04
|
0.7145
|
0.0456
|
MP
|
LiCuF3
|
data_[Li4Cu4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9993]
_cell_length_b [5.2645]
_cell_length_c [8.6006]
_cell_angle_alpha [89.9662]
_cell_angle_beta [89.7343]
_cell_angle_gamma [89.9756]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCuF3]
_chemical_formula_sum '[Li4 Cu4 F12]'
_cell_volume [226.3566]
_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 1 0.4916 0.5163 0.8322 1
Li Li1 1 0.4985 0.9980 0.3122 1
Li Li2 1 0.9962 0.4973 0.8017 1
Li Li3 1 0.9999 0.0028 0.3308 1
Cu Cu4 1 0.0013 0.9989 0.6515 1
Cu Cu5 1 0.0017 0.9995 0.0048 1
Cu Cu6 1 0.5010 0.4986 0.5040 1
Cu Cu7 1 0.5015 0.4981 0.1513 1
F F8 1 0.1823 0.8206 0.8272 1
F F9 1 0.2219 0.8552 0.4904 1
F F10 1 0.2224 0.8603 0.1670 1
F F11 1 0.2782 0.3586 0.6663 1
F F12 1 0.2825 0.3515 0.9918 1
F F13 1 0.3185 0.3243 0.3285 1
F F14 1 0.6819 0.6741 0.3282 1
F F15 1 0.7197 0.6490 0.9915 1
F F16 1 0.7223 0.6407 0.6656 1
F F17 1 0.7767 0.1397 0.1674 1
F F18 1 0.7796 0.1447 0.4922 1
F F19 1 0.8222 0.1721 0.8278 1
]
|
0.41
|
0.029
|
0.1796
|
0.0354
|
MP
|
La2ZnCoO6
|
data_[La4Zn2Co2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4686]
_cell_length_b [5.4729]
_cell_length_c [9.6061]
_cell_angle_alpha [91.5454]
_cell_angle_beta [105.5728]
_cell_angle_gamma [118.5485]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La2ZnCoO6]
_chemical_formula_sum '[La4 Zn2 Co2 O12]'
_cell_volume [239.1426]
_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
[
La La0 4 0.2476 0.1255 0.3723 1
Zn Zn1 2 0.4999 0.7498 0.2482 1
Co Co2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1698 0.0804 0.8442 1
O O4 4 0.2337 0.3945 0.0866 1
O O5 4 0.3054 0.4435 0.6163 1
]
|
0.578
|
0.008
|
0.2253
|
0.0128
|
MP
|
PbS
|
data_[Pb4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0064]
_cell_length_b [6.0064]
_cell_length_c [6.0064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PbS]
_chemical_formula_sum '[Pb4 S4]'
_cell_volume [216.6969]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.0000 0.5000 1
]
|
0.467
|
0.0
|
0.196
|
0.0
|
MP
|
Li3Co3SbO8
|
data_[Li6Co6Sb2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0885]
_cell_length_b [6.1079]
_cell_length_c [8.4473]
_cell_angle_alpha [90.6896]
_cell_angle_beta [90.8574]
_cell_angle_gamma [91.2894]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Co3SbO8]
_chemical_formula_sum '[Li6 Co6 Sb2 O16]'
_cell_volume [313.9983]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2487 0.7491 0.7465 1
Li Li1 1 0.0000 0.0000 0.5000 1
Li Li2 1 0.0000 0.5000 0.5000 1
Li Li3 1 0.5000 0.0000 0.0000 1
Li Li4 1 0.5000 0.5000 0.0000 1
Co Co5 2 0.2441 0.7576 0.2571 1
Co Co6 1 0.0000 0.0000 0.0000 1
Co Co7 1 0.0000 0.5000 0.0000 1
Co Co8 1 0.5000 0.0000 0.5000 1
Co Co9 1 0.5000 0.5000 0.5000 1
Sb Sb10 2 0.2506 0.2525 0.2508 1
O O11 2 0.0194 0.4827 0.2457 1
O O12 2 0.0208 0.0139 0.2526 1
O O13 2 0.2281 0.7337 0.0210 1
O O14 2 0.2433 0.2597 0.0155 1
O O15 2 0.2573 0.7470 0.4792 1
O O16 2 0.2748 0.2655 0.4885 1
O O17 2 0.4747 0.0167 0.2488 1
O O18 2 0.4856 0.4912 0.2698 1
]
|
0.893
|
0.094
|
0.2947
|
0.0886
|
MP
|
Na2V2O5
|
data_[Na8V8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.5168]
_cell_length_b [5.5754]
_cell_length_c [5.4111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na2V2O5]
_chemical_formula_sum '[Na8 V8 O20]'
_cell_volume [438.9686]
_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 0.1423 0.2778 0.8929 1
Na Na1 4 0.3576 0.2206 0.1073 1
V V2 4 0.2497 0.2512 0.4885 1
V V3 4 0.4999 0.3197 0.7918 1
O O4 4 0.0002 0.1203 0.6360 1
O O5 4 0.1081 0.3113 0.3325 1
O O6 4 0.2385 0.0173 0.7126 1
O O7 4 0.2613 0.4853 0.2598 1
O O8 4 0.3913 0.1896 0.6151 1
]
|
0.83
|
0.054
|
0.2822
|
0.0577
|
MP
|
OsC4ClO4
|
data_[Os8C32Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.4815]
_cell_length_b [9.9422]
_cell_length_c [16.0632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [OsC4ClO4]
_chemical_formula_sum '[Os8 C32 Cl8 O32]'
_cell_volume [1514.2399]
_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
[
Os Os0 4 0.0274 0.5250 0.3624 1
Os Os1 4 0.1848 0.4964 0.9364 1
C C2 4 0.0012 0.0112 0.5150 1
C C3 4 0.0363 0.0268 0.0203 1
C C4 4 0.0578 0.7147 0.3595 1
C C5 4 0.1249 0.5070 0.2550 1
C C6 4 0.1283 0.3563 0.8563 1
C C7 4 0.1483 0.6397 0.8607 1
C C8 4 0.1625 0.0349 0.1818 1
C C9 4 0.2251 0.3788 0.5158 1
Cl Cl10 4 0.0085 0.2774 0.3659 1
Cl Cl11 4 0.2473 0.3082 0.0294 1
O O12 4 0.0740 0.0240 0.9522 1
O O13 4 0.0784 0.8292 0.3529 1
O O14 4 0.0970 0.2709 0.8114 1
O O15 4 0.1148 0.0243 0.4906 1
O O16 4 0.1226 0.7282 0.8163 1
O O17 4 0.1742 0.3067 0.5632 1
O O18 4 0.1853 0.4978 0.1930 1
O O19 4 0.2232 0.9563 0.7066 1
]
|
2.479
|
0.135
|
0.5036
|
0.1166
|
MP
|
Li2Ti2CoO6
|
data_[Li8Ti8Co4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [9.0548]
_cell_length_b [5.1209]
_cell_length_c [10.4215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li2Ti2CoO6]
_chemical_formula_sum '[Li8 Ti8 Co4 O24]'
_cell_volume [483.2344]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.0820 0.2500 1
Ti Ti1 8 0.1613 0.0000 0.5000 1
Co Co2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1846 0.1806 0.8924 1
O O4 8 0.0000 0.1543 0.5970 1
]
|
2.353
|
0.088
|
0.4917
|
0.0842
|
MP
|
Li3BePCO7
|
data_[Li6Be2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7829]
_cell_length_b [6.2180]
_cell_length_c [8.2212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7896]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3BePCO7]
_chemical_formula_sum '[Li6 Be2 P2 C2 O14]'
_cell_volume [244.2099]
_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 0.2253 0.0170 0.7582 1
Li Li1 2 0.2497 0.2500 0.1202 1
Be Be2 2 0.2247 0.7500 0.3637 1
P P3 2 0.2684 0.2500 0.4270 1
C C4 2 0.2529 0.7500 0.0527 1
O O5 4 0.1849 0.0547 0.3183 1
O O6 2 0.0132 0.2500 0.9289 1
O O7 2 0.1247 0.2500 0.5923 1
O O8 2 0.3506 0.7500 0.9072 1
O O9 2 0.4101 0.7500 0.5342 1
O O10 2 0.4235 0.7500 0.1817 1
]
|
5.286
|
0.08
|
0.6871
|
0.0783
|
MP
|
Nd3NCl6
|
data_[Nd24N8Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.5795]
_cell_length_b [11.3603]
_cell_length_c [16.5125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Nd3NCl6]
_chemical_formula_sum '[Nd24 N8 Cl48]'
_cell_volume [1984.5832]
_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
[
Nd Nd0 8 0.0122 0.2126 0.9519 1
Nd Nd1 8 0.1402 0.0207 0.5612 1
Nd Nd2 8 0.1556 0.0376 0.3231 1
N N3 8 0.0485 0.0926 0.4395 1
Cl Cl4 8 0.0286 0.6839 0.8749 1
Cl Cl5 8 0.1040 0.5766 0.2277 1
Cl Cl6 8 0.1312 0.5663 0.6602 1
Cl Cl7 8 0.1440 0.5292 0.4457 1
Cl Cl8 8 0.1660 0.2164 0.8144 1
Cl Cl9 8 0.2485 0.2144 0.0443 1
]
|
3.445
|
0.009
|
0.5814
|
0.014
|
MP
|
Ba3TiNb4O15
|
data_[Ba6Ti2Nb8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [12.6906]
_cell_length_b [12.6906]
_cell_length_c [4.1344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Ba3TiNb4O15]
_chemical_formula_sum '[Ba6 Ti2 Nb8 O30]'
_cell_volume [665.8470]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1632 0.3368 0.9794 1
Ba Ba1 2 0.0000 0.0000 0.9868 1
Ti Ti2 2 0.0000 0.5000 0.4514 1
Nb Nb3 8 0.0734 0.7833 0.4681 1
O O4 8 0.0063 0.3453 0.5142 1
O O5 8 0.0683 0.1404 0.5138 1
O O6 8 0.0751 0.7914 0.0141 1
O O7 4 0.2186 0.7186 0.5120 1
O O8 2 0.0000 0.5000 0.0293 1
]
|
2.452
|
0.015
|
0.5011
|
0.021
|
MP
|
Ga2Sb2H16C4S7N2
|
data_[Ga8Sb8H64C16S28N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3585]
_cell_length_b [12.7462]
_cell_length_c [16.4104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ga2Sb2H16C4S7N2]
_chemical_formula_sum '[Ga8 Sb8 H64 C16 S28 N8]'
_cell_volume [2166.5467]
_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 0.1002 0.0673 0.2830 1
Ga Ga1 4 0.3956 0.2009 0.2752 1
Sb Sb2 4 0.1055 0.1587 0.7474 1
Sb Sb3 4 0.3914 0.5775 0.7569 1
H H4 4 0.0636 0.1379 0.9425 1
H H5 4 0.0666 0.0879 0.0456 1
H H6 4 0.0943 0.2246 0.0275 1
H H7 4 0.1159 0.7378 0.0849 1
H H8 4 0.1263 0.6549 0.9959 1
H H9 4 0.1947 0.5678 0.1190 1
H H10 4 0.2366 0.0113 0.9037 1
H H11 4 0.2406 0.5401 0.5061 1
H H12 4 0.2470 0.7461 0.5156 1
H H13 4 0.2880 0.1346 0.0555 1
H H14 4 0.2885 0.1821 0.9603 1
H H15 4 0.2995 0.5191 0.9929 1
H H16 4 0.3101 0.6618 0.1359 1
H H17 4 0.3847 0.0115 0.9603 1
H H18 4 0.4037 0.5062 0.0805 1
H H19 4 0.4197 0.6180 0.0145 1
C C20 4 0.1072 0.1453 0.0035 1
C C21 4 0.1808 0.6975 0.0431 1
C C22 4 0.2797 0.0189 0.9647 1
C C23 4 0.3521 0.5617 0.0410 1
S S24 4 0.0238 0.0437 0.6371 1
S S25 4 0.0346 0.6889 0.2768 1
S S26 4 0.1932 0.5297 0.6803 1
S S27 4 0.2510 0.1415 0.3690 1
S S28 4 0.2980 0.2105 0.6687 1
S S29 4 0.4727 0.6905 0.6466 1
S S30 4 0.4734 0.5739 0.2778 1
N N31 4 0.2482 0.1248 0.9974 1
N N32 4 0.2587 0.6210 0.0912 1
]
|
2.756
|
0.021
|
0.5282
|
0.0275
|
MP
|
Ge2SeS
|
data_[Ge4Se2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.7857]
_cell_length_b [4.4839]
_cell_length_c [10.9155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Ge2SeS]
_chemical_formula_sum '[Ge4 Se2 S2]'
_cell_volume [185.2885]
_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 2 0.0000 0.1457 0.6280 1
Ge Ge1 2 0.5000 0.3913 0.3784 1
Se Se2 2 0.5000 0.2428 0.1468 1
S S3 2 0.0000 0.2589 0.8467 1
]
|
1.134
|
0.006
|
0.3382
|
0.0101
|
MP
|
Bi10Te2Br4O17
|
data_[Bi20Te4Br8O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
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 [I4mm]
_cell_length_a [5.6037]
_cell_length_b [5.6037]
_cell_length_c [37.9264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Bi10Te2Br4O17]
_chemical_formula_sum '[Bi20 Te4 Br8 O34]'
_cell_volume [1190.9587]
_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
[
Bi Bi0 4 0.0000 0.5000 0.2522 1
Bi Bi1 4 0.0000 0.5000 0.4987 1
Bi Bi2 2 0.0000 0.0000 0.0682 1
Bi Bi3 2 0.0000 0.0000 0.1881 1
Bi Bi4 2 0.0000 0.0000 0.4309 1
Bi Bi5 2 0.0000 0.0000 0.5681 1
Bi Bi6 2 0.0000 0.0000 0.6836 1
Bi Bi7 2 0.0000 0.0000 0.9312 1
Te Te8 2 0.0000 0.0000 0.3125 1
Te Te9 2 0.0000 0.0000 0.8250 1
Br Br10 4 0.0000 0.5000 0.1326 1
Br Br11 4 0.0000 0.5000 0.3806 1
O O12 8 0.2297 0.2297 0.8005 1
O O13 8 0.2423 0.2423 0.7155 1
O O14 8 0.2499 0.2499 0.4610 1
O O15 8 0.2500 0.2500 0.0402 1
O O16 2 0.0000 0.0000 0.2631 1
]
|
1.023
|
0.037
|
0.319
|
0.0429
|
MP
|
Sr3Ta2O8
|
data_[Sr12Ta8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5133]
_cell_length_b [9.2094]
_cell_length_c [9.4360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr3Ta2O8]
_chemical_formula_sum '[Sr12 Ta8 O32]'
_cell_volume [841.1904]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1758 0.4387 0.5032 1
Sr Sr1 4 0.0000 0.2765 0.7500 1
Ta Ta2 8 0.0692 0.1398 0.1197 1
O O3 8 0.0233 0.0779 0.6076 1
O O4 8 0.0566 0.3339 0.0354 1
O O5 8 0.1161 0.1812 0.3513 1
O O6 8 0.2363 0.3975 0.8205 1
]
|
4.082
|
0.058
|
0.6227
|
0.061
|
MP
|
Na3VAsCO7
|
data_[Na6V2As2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3099]
_cell_length_b [7.0011]
_cell_length_c [9.1638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3VAsCO7]
_chemical_formula_sum '[Na6 V2 As2 C2 O14]'
_cell_volume [340.5487]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2484 0.5082 0.2632 1
Na Na1 2 0.2660 0.2500 0.9195 1
V V2 2 0.2806 0.7500 0.6625 1
As As3 2 0.2077 0.2500 0.5855 1
C C4 2 0.2176 0.7500 0.9452 1
O O5 4 0.2901 0.0573 0.6949 1
O O6 2 0.0201 0.7500 0.8565 1
O O7 2 0.1164 0.7500 0.4429 1
O O8 2 0.1939 0.7500 0.0850 1
O O9 2 0.3436 0.2500 0.4176 1
O O10 2 0.4398 0.7500 0.8870 1
]
|
1.485
|
0.046
|
0.3916
|
0.0509
|
MP
|
Li2CuP2O7
|
data_[Li4Cu2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3090]
_cell_length_b [6.2706]
_cell_length_c [8.8903]
_cell_angle_alpha [110.2890]
_cell_angle_beta [91.8264]
_cell_angle_gamma [105.5023]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2CuP2O7]
_chemical_formula_sum '[Li4 Cu2 P4 O14]'
_cell_volume [264.9474]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0812 0.7634 0.0132 1
Li Li1 2 0.3282 0.2164 0.7529 1
Cu Cu2 2 0.1144 0.6072 0.3782 1
P P3 2 0.2322 0.1402 0.3906 1
P P4 2 0.4082 0.3028 0.1152 1
O O5 2 0.0445 0.3017 0.4149 1
O O6 2 0.0592 0.8786 0.3304 1
O O7 2 0.2600 0.4935 0.1757 1
O O8 2 0.2635 0.1234 0.9505 1
O O9 2 0.2974 0.5855 0.8729 1
O O10 2 0.3717 0.1512 0.2345 1
O O11 2 0.4386 0.2188 0.5343 1
]
|
0.491
|
0.089
|
0.2026
|
0.0849
|
MP
|
Rb2MnV2(ClO3)2
|
data_[Rb4Mn2V4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.6021]
_cell_length_b [17.8003]
_cell_length_c [5.3453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Rb2MnV2(ClO3)2]
_chemical_formula_sum '[Rb4 Mn2 V4 Cl4 O12]'
_cell_volume [532.8839]
_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 0.4752 0.1271 0.8508 1
Mn Mn1 2 0.4983 0.5000 0.3945 1
V V2 4 0.4770 0.2995 0.3390 1
Cl Cl3 2 0.0185 0.0000 0.9162 1
Cl Cl4 2 0.0485 0.5000 0.3822 1
O O5 4 0.0598 0.1136 0.4425 1
O O6 4 0.1844 0.2730 0.4510 1
O O7 4 0.4698 0.2979 0.0299 1
]
|
1.944
|
0.017
|
0.4489
|
0.0232
|
MP
|
CaHfO3
|
data_[Ca1Hf1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1051]
_cell_length_b [4.1051]
_cell_length_c [4.1051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CaHfO3]
_chemical_formula_sum '[Ca1 Hf1 O3]'
_cell_volume [69.1784]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Hf Hf1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
3.661
|
0.16
|
0.5961
|
0.1324
|
MP
|
Er2Sb2O7
|
data_[Er12Sb12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [7.5171]
_cell_length_b [7.5171]
_cell_length_c [18.4252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Er2Sb2O7]
_chemical_formula_sum '[Er12 Sb12 O42]'
_cell_volume [901.6614]
_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
[
Er Er0 6 0.1753 0.6755 0.0112 1
Er Er1 3 0.0000 0.8342 0.6667 1
Er Er2 3 0.0000 0.8342 0.1667 1
Sb Sb3 6 0.1691 0.6699 0.5016 1
Sb Sb4 3 0.0000 0.3045 0.6667 1
Sb Sb5 3 0.0000 0.3260 0.1667 1
O O6 6 0.0070 0.8069 0.5312 1
O O7 6 0.0122 0.3366 0.2914 1
O O8 6 0.0185 0.8512 0.2840 1
O O9 6 0.0400 0.4182 0.8141 1
O O10 6 0.1143 0.6643 0.3938 1
O O11 6 0.2002 0.6712 0.1385 1
O O12 6 0.2286 0.6839 0.6076 1
]
|
1.751
|
0.088
|
0.4262
|
0.0842
|
MP
|
Zr(CdN)4
|
data_[Zr2Cd8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0323]
_cell_length_b [6.0616]
_cell_length_c [8.9677]
_cell_angle_alpha [80.1955]
_cell_angle_beta [72.1167]
_cell_angle_gamma [68.4911]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr(CdN)4]
_chemical_formula_sum '[Zr2 Cd8 N8]'
_cell_volume [289.7158]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.3864 0.2786 0.7752 1
Cd Cd1 2 0.0463 0.7554 0.4276 1
Cd Cd2 2 0.1724 0.2872 0.1951 1
Cd Cd3 2 0.2304 0.7591 1.0000 1
Cd Cd4 2 0.4925 0.7465 0.5859 1
N N5 2 0.1542 0.4603 0.6309 1
N N6 2 0.1820 0.1510 0.9815 1
N N7 2 0.3161 0.9664 0.3862 1
N N8 2 0.4628 0.4778 0.1884 1
]
|
0.279
|
0.35
|
0.1375
|
0.2325
|
MP
|
Cu6MoC20S4N5Cl9
|
data_[Cu24Mo4C80S16N20Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
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 [Cmc2_1]
_cell_length_a [18.4482]
_cell_length_b [10.5114]
_cell_length_c [19.6038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cu6MoC20S4N5Cl9]
_chemical_formula_sum '[Cu24 Mo4 C80 S16 N20 Cl36]'
_cell_volume [3801.5005]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.1028 0.1019 0.2023 1
Cu Cu1 8 0.1202 0.1211 0.5603 1
Cu Cu2 4 0.0000 0.2067 0.7020 1
Cu Cu3 4 0.0000 0.2396 0.0595 1
Mo Mo4 4 0.0000 0.0000 0.1220 1
C C5 8 0.0501 0.3861 0.3702 1
C C6 8 0.1150 0.4552 0.6230 1
C C7 8 0.1186 0.1165 0.8794 1
C C8 8 0.1620 0.4997 0.6805 1
C C9 8 0.1676 0.2689 0.8816 1
C C10 8 0.1697 0.3990 0.1275 1
C C11 8 0.1740 0.1598 0.9305 1
C C12 8 0.2140 0.4438 0.6303 1
C C13 8 0.2180 0.1172 0.8709 1
C C14 4 0.0000 0.2397 0.3909 1
C C15 4 0.0000 0.3642 0.4289 1
S S16 8 0.1007 0.1007 0.0850 1
S S17 4 0.0000 0.0001 0.7382 1
S S18 4 0.0000 0.2030 0.5848 1
N N19 8 0.1638 0.1758 0.8249 1
N N20 8 0.1709 0.4990 0.0739 1
N N21 4 0.0000 0.3132 0.3259 1
Cl Cl22 8 0.1607 0.1602 0.6645 1
Cl Cl23 8 0.1667 0.1620 0.4645 1
Cl Cl24 8 0.1759 0.1761 0.2736 1
Cl Cl25 4 0.0000 0.3213 0.1638 1
Cl Cl26 4 0.0000 0.3338 0.9644 1
Cl Cl27 4 0.0000 0.3573 0.7718 1
]
|
0.106
|
1.482
|
0.0673
|
0.5642
|
MP
|
KAs4IO6
|
data_[K1As4I1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.3633]
_cell_length_b [5.3633]
_cell_length_c [9.5636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [KAs4IO6]
_chemical_formula_sum '[K1 As4 I1 O6]'
_cell_volume [238.2396]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5000 1
As As1 4 0.3333 0.6667 0.7853 1
I I2 1 0.0000 0.0000 0.0000 1
O O3 6 0.0000 0.5000 0.3191 1
]
|
2.338
|
0.0
|
0.4902
|
0.0
|
MP
|
H12C4Se(NO)2
|
data_[H48C16Se4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0388]
_cell_length_b [9.8071]
_cell_length_c [11.3509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5831]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C4Se(NO)2]
_chemical_formula_sum '[H48 C16 Se4 N8 O8]'
_cell_volume [935.6417]
_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
[
H H0 8 0.0683 0.0767 0.4160 1
H H1 8 0.0939 0.4802 0.1745 1
H H2 8 0.1375 0.3262 0.1084 1
H H3 8 0.1994 0.3457 0.2775 1
H H4 8 0.2243 0.0379 0.0053 1
H H5 8 0.2296 0.3855 0.5615 1
C C6 8 0.1818 0.3988 0.1882 1
C C7 8 0.1827 0.0323 0.4236 1
Se Se8 4 0.0000 0.1581 0.7500 1
N N9 8 0.1687 0.0342 0.8037 1
O O10 8 0.0201 0.2443 0.6322 1
]
|
3.479
|
0.331
|
0.5837
|
0.2236
|
MP
|
LiEu2CI3N2
|
data_[Li16Eu32C16I48N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Eu 1.2000 1.8500 1.1985
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [15.2742]
_cell_length_b [15.2742]
_cell_length_c [15.2742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LiEu2CI3N2]
_chemical_formula_sum '[Li16 Eu32 C16 I48 N32]'
_cell_volume [3563.4610]
_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
[
Li Li0 16 0.1250 0.1250 0.6250 1
Eu Eu1 32 0.0918 0.0918 0.9082 1
C C2 16 0.1250 0.1250 0.1250 1
I I3 48 0.0000 0.0000 0.3003 1
N N4 32 0.0781 0.0781 0.0781 1
]
|
1.026
|
0.0
|
0.3196
|
0.0
|
MP
|
Na2Zr12B2I5Cl23
|
data_[Na4Zr24B4I10Cl46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [13.4981]
_cell_length_b [13.6215]
_cell_length_c [13.4995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Na2Zr12B2I5Cl23]
_chemical_formula_sum '[Na4 Zr24 B4 I10 Cl46]'
_cell_volume [2482.0564]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.7157 0.4660 0.7172 1
Na Na1 2 0.7762 0.0303 0.2157 1
Zr Zr2 2 0.0511 0.0990 0.0634 1
Zr Zr3 2 0.0666 0.2062 0.8480 1
Zr Zr4 2 0.1546 0.3154 0.0466 1
Zr Zr5 2 0.3453 0.1867 0.5463 1
Zr Zr6 2 0.4332 0.2961 0.3473 1
Zr Zr7 2 0.4506 0.4019 0.5630 1
Zr Zr8 2 0.5418 0.0999 0.4355 1
Zr Zr9 2 0.5605 0.2050 0.6520 1
Zr Zr10 2 0.6498 0.3131 0.4546 1
Zr Zr11 2 0.8502 0.1880 0.9558 1
Zr Zr12 2 0.9380 0.3008 0.1521 1
Zr Zr13 2 0.9572 0.4016 0.9353 1
B B14 2 0.0031 0.2507 0.0009 1
B B15 2 0.4967 0.2508 0.4997 1
I I16 2 0.1318 0.1169 0.6306 1
I I17 2 0.3687 0.3835 0.1314 1
I I18 2 0.6354 0.1147 0.8651 1
I I19 2 0.8629 0.3884 0.3634 1
I I20 2 0.9831 0.1281 0.2678 1
Cl Cl21 2 0.0199 0.3664 0.7611 1
Cl Cl22 2 0.0977 0.3753 0.2161 1
Cl Cl23 2 0.1178 0.4878 0.9787 1
Cl Cl24 2 0.1263 0.0384 0.9034 1
Cl Cl25 2 0.2199 0.1554 0.1209 1
Cl Cl26 2 0.2391 0.2731 0.8827 1
Cl Cl27 2 0.2606 0.2298 0.3824 1
Cl Cl28 2 0.2823 0.3467 0.6222 1
Cl Cl29 2 0.3799 0.4667 0.4018 1
Cl Cl30 2 0.3818 0.0136 0.4800 1
Cl Cl31 2 0.4023 0.1306 0.7176 1
Cl Cl32 2 0.4798 0.1348 0.2609 1
Cl Cl33 2 0.5230 0.3692 0.7388 1
Cl Cl34 2 0.5976 0.3700 0.2820 1
Cl Cl35 2 0.6180 0.4874 0.5229 1
Cl Cl36 2 0.6194 0.0341 0.5972 1
Cl Cl37 2 0.7170 0.1525 0.3817 1
Cl Cl38 2 0.7380 0.2722 0.6188 1
Cl Cl39 2 0.7614 0.2301 0.1189 1
Cl Cl40 2 0.7817 0.3478 0.8816 1
Cl Cl41 2 0.8788 0.4698 0.0956 1
Cl Cl42 2 0.8833 0.0136 0.0228 1
Cl Cl43 2 0.9020 0.1332 0.7826 1
]
|
1.254
|
0.0
|
0.3576
|
0.0
|
MP
|
VF4
|
data_[V2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.8394]
_cell_length_b [7.9055]
_cell_length_c [3.0834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [VF4]
_chemical_formula_sum '[V2 F8]'
_cell_volume [142.3410]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.2240 0.0000 1
F F2 4 0.2130 0.0000 0.5000 1
]
|
2.769
|
0.053
|
0.5293
|
0.0569
|
MP
|
VO2F
|
data_[V6O12F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0535]
_cell_length_b [5.0616]
_cell_length_c [12.9968]
_cell_angle_alpha [87.8542]
_cell_angle_beta [88.1328]
_cell_angle_gamma [62.1026]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VO2F]
_chemical_formula_sum '[V6 O12 F6]'
_cell_volume [293.5582]
_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
[
V V0 2 0.2611 0.3743 0.8356 1
V V1 2 0.3777 0.2966 0.3346 1
V V2 1 0.0000 0.0000 0.0000 1
V V3 1 0.0000 0.0000 0.5000 1
O O4 2 0.0037 0.4164 0.7505 1
O O5 2 0.0701 0.6742 0.9156 1
O O6 2 0.0815 0.2443 0.4186 1
O O7 2 0.2540 0.0792 0.9191 1
O O8 2 0.3389 0.9247 0.5822 1
O O9 2 0.4311 0.5829 0.7491 1
F F10 2 0.2625 0.6668 0.4159 1
F F11 2 0.3232 0.7397 0.0839 1
F F12 2 0.4008 0.9937 0.2505 1
]
|
1.075
|
0.069
|
0.3282
|
0.0698
|
MP
|
Ca2B3(HO)13
|
data_[Ca4B6H26O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4013]
_cell_length_b [8.0367]
_cell_length_c [9.9101]
_cell_angle_alpha [107.2750]
_cell_angle_beta [110.9823]
_cell_angle_gamma [94.6679]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2B3(HO)13]
_chemical_formula_sum '[Ca4 B6 H26 O26]'
_cell_volume [513.7784]
_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 2 0.2543 0.0776 0.0326 1
Ca Ca1 2 0.4175 0.1151 0.6731 1
B B2 2 0.1504 0.4710 0.7155 1
B B3 2 0.3083 0.7626 0.7136 1
B B4 2 0.3669 0.7163 0.9716 1
H H5 2 0.0368 0.2290 0.5436 1
H H6 2 0.0653 0.1943 0.2228 1
H H7 2 0.0876 0.9065 0.6979 1
H H8 2 0.1019 0.4264 0.1414 1
H H9 2 0.1209 0.5055 0.4220 1
H H10 2 0.1474 0.7479 0.0595 1
H H11 2 0.1678 0.4342 0.0019 1
H H12 2 0.1754 0.8504 0.3789 1
H H13 2 0.1931 0.0033 0.3101 1
H H14 2 0.3514 0.5699 0.3500 1
H H15 2 0.3717 0.3672 0.9197 1
H H16 2 0.4243 0.4557 0.6233 1
H H17 2 0.4913 0.2529 0.3950 1
O O18 2 0.0555 0.0657 0.1827 1
O O19 2 0.0569 0.4954 0.3126 1
O O20 2 0.1181 0.3546 0.0471 1
O O21 2 0.1437 0.2782 0.6489 1
O O22 2 0.1679 0.8663 0.6378 1
O O23 2 0.2441 0.5688 0.6428 1
O O24 2 0.2669 0.5301 0.8840 1
O O25 2 0.2716 0.9522 0.3937 1
O O26 2 0.2880 0.7992 0.0908 1
O O27 2 0.3492 0.8305 0.8780 1
O O28 2 0.4175 0.2568 0.9334 1
O O29 2 0.4900 0.6333 0.3965 1
O O30 2 0.4978 0.8199 0.6995 1
]
|
5.05
|
0.017
|
0.6756
|
0.0232
|
MP
|
AlHg2SbCl4
|
data_[Al8Hg16Sb8Cl32]
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
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.4422]
_cell_length_b [8.9910]
_cell_length_c [18.1955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [AlHg2SbCl4]
_chemical_formula_sum '[Al8 Hg16 Sb8 Cl32]'
_cell_volume [2035.4930]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1084 0.4157 0.3740 1
Hg Hg1 8 0.2372 0.3239 0.6224 1
Hg Hg2 4 0.0000 0.0000 0.0000 1
Hg Hg3 4 0.0000 0.0381 0.7500 1
Sb Sb4 8 0.1221 0.0609 0.6238 1
Cl Cl5 8 0.0327 0.3400 0.0665 1
Cl Cl6 8 0.0807 0.3638 0.8343 1
Cl Cl7 8 0.1413 0.2650 0.2841 1
Cl Cl8 8 0.2450 0.4109 0.4477 1
]
|
1.197
|
0.0
|
0.3486
|
0.0
|
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