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
|
CrGeSbO6
|
data_[Cr2Ge2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [4.6041]
_cell_length_b [4.6041]
_cell_length_c [9.1289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [CrGeSbO6]
_chemical_formula_sum '[Cr2 Ge2 Sb2 O12]'
_cell_volume [193.5152]
_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
[
Cr Cr0 2 0.0000 0.0000 0.3332 1
Ge Ge1 2 0.0000 0.0000 0.0004 1
Sb Sb2 2 0.0000 0.0000 0.6663 1
O O3 4 0.1897 0.8103 0.1605 1
O O4 4 0.1904 0.8096 0.8389 1
O O5 4 0.2012 0.7988 0.5006 1
]
|
1.791
|
0.022
|
0.4311
|
0.0285
|
MP
|
SnO2
|
data_[Sn2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.7880]
_cell_length_b [4.8666]
_cell_length_c [3.2409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [SnO2]
_chemical_formula_sum '[Sn2 O4]'
_cell_volume [75.5169]
_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
[
Sn Sn0 2 0.0000 0.0000 0.0000 1
O O1 4 0.2081 0.8210 0.5000 1
]
|
0.806
|
0.002
|
0.2772
|
0.0042
|
MP
|
Ba12Br3Cl2F19
|
data_[Ba24Br6Cl4F38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.3981]
_cell_length_b [24.8815]
_cell_length_c [14.3612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ba12Br3Cl2F19]
_chemical_formula_sum '[Ba24 Br6 Cl4 F38]'
_cell_volume [1571.5624]
_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 0.0898 0.0875 1
Ba Ba1 4 0.0000 0.1893 0.8106 1
Ba Ba2 4 0.5000 0.0835 0.6122 1
Ba Ba3 4 0.5000 0.1522 0.3191 1
Ba Ba4 4 0.5000 0.2358 0.0688 1
Ba Ba5 2 0.0000 0.0000 0.3805 1
Ba Ba6 2 0.0000 0.0000 0.8224 1
Br Br7 4 0.0000 0.1667 0.5001 1
Br Br8 2 0.5000 0.0000 0.1909 1
Cl Cl9 4 0.5000 0.0953 0.9046 1
F F10 4 0.0000 0.0922 0.7167 1
F F11 4 0.0000 0.0958 0.2801 1
F F12 4 0.0000 0.1879 0.0032 1
F F13 4 0.0000 0.2172 0.2171 1
F F14 4 0.5000 0.0623 0.4289 1
F F15 4 0.5000 0.1388 0.1385 1
F F16 4 0.5000 0.1832 0.6924 1
F F17 4 0.5000 0.2454 0.8790 1
F F18 2 0.0000 0.0000 0.5660 1
F F19 2 0.0000 0.0000 0.9997 1
F F20 2 0.5000 0.0000 0.7230 1
]
|
5.564
|
0.019
|
0.7
|
0.0254
|
MP
|
Al2O3
|
data_[Al16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [4.8276]
_cell_length_b [5.0904]
_cell_length_c [14.0952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al16 O24]'
_cell_volume [346.3774]
_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 0.0003 0.6850 0.4271 1
Al Al1 8 0.0020 0.2470 0.3214 1
O O2 8 0.1430 0.1187 0.2033 1
O O3 8 0.1538 0.6635 0.5498 1
O O4 8 0.1980 0.5367 0.8766 1
]
|
5.816
|
0.046
|
0.7112
|
0.0509
|
MP
|
LiFePCO7
|
data_[Li2Fe2P2C2O14]
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
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 [P1]
_cell_length_a [5.1228]
_cell_length_b [6.3147]
_cell_length_c [8.6927]
_cell_angle_alpha [85.3256]
_cell_angle_beta [88.4738]
_cell_angle_gamma [87.6642]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFePCO7]
_chemical_formula_sum '[Li2 Fe2 P2 C2 O14]'
_cell_volume [279.9528]
_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 1 0.2960 0.1175 0.7287 1
Li Li1 1 0.8169 0.6010 0.1822 1
Fe Fe2 1 0.3055 0.3710 0.3239 1
Fe Fe3 1 0.8916 0.8500 0.6169 1
P P4 1 0.4141 0.8696 0.3894 1
P P5 1 0.7990 0.3661 0.5447 1
C C6 1 0.3803 0.3822 0.0168 1
C C7 1 0.7917 0.8741 0.9025 1
O O8 1 0.0232 0.8472 0.8392 1
O O9 1 0.1694 0.4244 0.0962 1
O O10 1 0.2531 0.8374 0.5422 1
O O11 1 0.3176 0.0698 0.2906 1
O O12 1 0.3708 0.3275 0.8810 1
O O13 1 0.4053 0.6728 0.2943 1
O O14 1 0.5084 0.3193 0.5144 1
O O15 1 0.5970 0.3918 0.0868 1
O O16 1 0.6028 0.8976 0.8057 1
O O17 1 0.7057 0.8950 0.4295 1
O O18 1 0.7656 0.8713 0.0466 1
O O19 1 0.8154 0.5514 0.6471 1
O O20 1 0.9363 0.1690 0.6282 1
O O21 1 0.9403 0.4225 0.3846 1
]
|
0.155
|
0.21
|
0.0896
|
0.1617
|
MP
|
KMn(PO3)3
|
data_[K2Mn2P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.7604]
_cell_length_b [6.7604]
_cell_length_c [10.1844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [KMn(PO3)3]
_chemical_formula_sum '[K2 Mn2 P6 O18]'
_cell_volume [403.1032]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Mn Mn1 2 0.6667 0.3333 0.0000 1
P P2 6 0.0547 0.4395 0.7500 1
O O3 12 0.4007 0.0658 0.6235 1
O O4 6 0.1414 0.4317 0.2500 1
]
|
4.055
|
0.0
|
0.6211
|
0.0
|
MP
|
V4O5F7
|
data_[V8O10F14]
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 [P1]
_cell_length_a [5.2692]
_cell_length_b [5.3543]
_cell_length_c [17.3297]
_cell_angle_alpha [83.5784]
_cell_angle_beta [81.6718]
_cell_angle_gamma [60.7334]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V4O5F7]
_chemical_formula_sum '[V8 O10 F14]'
_cell_volume [421.5369]
_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 1 0.1260 0.1478 0.6312 1
V V1 1 0.2060 0.2944 0.2477 1
V V2 1 0.3587 0.3964 0.8797 1
V V3 1 0.4781 0.5283 0.5054 1
V V4 1 0.6306 0.6544 0.1310 1
V V5 1 0.7035 0.7897 0.7482 1
V V6 1 0.8606 0.9093 0.3802 1
V V7 1 0.9827 0.9809 0.0030 1
O O8 1 0.0140 0.4051 0.1690 1
O O9 1 0.0166 0.4258 0.6867 1
O O10 1 0.2461 0.8036 0.5612 1
O O11 1 0.2670 0.6786 0.9330 1
O O12 1 0.4959 0.0530 0.8100 1
O O13 1 0.5078 0.9073 0.6700 1
O O14 1 0.5219 0.9250 0.1893 1
O O15 1 0.7644 0.1853 0.4353 1
O O16 1 0.8046 0.7996 0.0423 1
O O17 1 0.9997 0.5557 0.3094 1
F F18 1 0.0433 0.0421 0.2883 1
F F19 1 0.2140 0.1921 0.9577 1
F F20 1 0.2538 0.8344 0.0835 1
F F21 1 0.2620 0.6676 0.4124 1
F F22 1 0.2908 0.2860 0.5381 1
F F23 1 0.4742 0.4357 0.2088 1
F F24 1 0.4988 0.0691 0.3321 1
F F25 1 0.5414 0.5382 0.7877 1
F F26 1 0.7306 0.3292 0.0606 1
F F27 1 0.7328 0.6916 0.4601 1
F F28 1 0.7528 0.3097 0.5839 1
F F29 1 0.7566 0.1639 0.9128 1
F F30 1 0.9705 0.9356 0.7103 1
F F31 1 0.9940 0.5647 0.8311 1
]
|
1.571
|
0.015
|
0.4032
|
0.021
|
MP
|
Mn3(PO4)2
|
data_[Mn6P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [5.3162]
_cell_length_b [6.7774]
_cell_length_c [10.1212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn3(PO4)2]
_chemical_formula_sum '[Mn6 P4 O16]'
_cell_volume [326.4577]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2152 0.1564 0.6277 1
Mn Mn1 2 0.5000 0.0000 0.0000 1
P P2 4 0.1564 0.6666 0.6925 1
O O3 4 0.1299 0.6566 0.0887 1
O O4 4 0.1408 0.1273 0.8171 1
O O5 4 0.2641 0.0135 0.1370 1
O O6 4 0.3688 0.7091 0.8551 1
]
|
2.95
|
0.0
|
0.5442
|
0.0
|
MP
|
MgSnPt2
|
data_[Mg2Sn2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0458]
_cell_length_b [10.0788]
_cell_length_c [14.4128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgSnPt2]
_chemical_formula_sum '[Mg2 Sn2 Pt4]'
_cell_volume [1459.2864]
_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
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Sn Sn1 2 0.0000 0.5000 0.5000 1
Pt Pt2 4 0.2443 0.5000 0.5000 1
]
|
0.883
|
1.985
|
0.2928
|
0.6541
|
MP
|
NaErSe2
|
data_[Na3Er3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1133]
_cell_length_b [4.1133]
_cell_length_c [21.0150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaErSe2]
_chemical_formula_sum '[Na3 Er3 Se6]'
_cell_volume [307.9219]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Er Er1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.2575 1
]
|
1.926
|
0.0
|
0.4469
|
0.0
|
MP
|
Sr5Re3BrO15
|
data_[Sr20Re12Br4O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Re 1.9000 1.3500 0.7125
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5547]
_cell_length_b [18.8193]
_cell_length_c [10.7540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr5Re3BrO15]
_chemical_formula_sum '[Sr20 Re12 Br4 O60]'
_cell_volume [1528.9257]
_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 0.0006 0.0850 0.2537 1
Sr Sr1 8 0.2407 0.1078 0.8884 1
Sr Sr2 4 0.2195 0.7500 0.9848 1
Re Re3 8 0.2073 0.0570 0.5588 1
Re Re4 4 0.2202 0.2500 0.1465 1
Br Br5 4 0.1191 0.2500 0.7564 1
O O6 8 0.0389 0.1155 0.4891 1
O O7 8 0.0551 0.0513 0.6937 1
O O8 8 0.0781 0.1825 0.0712 1
O O9 8 0.1257 0.6161 0.1100 1
O O10 8 0.2265 0.0352 0.0999 1
O O11 8 0.2361 0.5314 0.8965 1
O O12 8 0.2492 0.6828 0.7732 1
O O13 4 0.0825 0.7500 0.5611 1
]
|
2.4
|
0.0
|
0.4962
|
0.0
|
MP
|
MgMo3Se4
|
data_[Mg4Mo12Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3071]
_cell_length_b [9.4932]
_cell_length_c [9.6919]
_cell_angle_alpha [66.5400]
_cell_angle_beta [64.8884]
_cell_angle_gamma [65.3650]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgMo3Se4]
_chemical_formula_sum '[Mg4 Mo12 Se16]'
_cell_volume [678.8744]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.2204 0.7762 0.7644 1
Mg Mg1 2 0.3676 0.2783 0.6788 1
Mo Mo2 2 0.0547 0.1890 0.3598 1
Mo Mo3 2 0.1387 0.4431 0.3183 1
Mo Mo4 2 0.1870 0.3568 0.0624 1
Mo Mo5 2 0.3164 0.1461 0.4364 1
Mo Mo6 2 0.3600 0.0604 0.1826 1
Mo Mo7 2 0.4476 0.3128 0.1395 1
Se Se8 2 0.0172 0.2690 0.6022 1
Se Se9 2 0.1056 0.1087 0.1063 1
Se Se10 2 0.1165 0.5204 0.7660 1
Se Se11 2 0.2372 0.8941 0.4665 1
Se Se12 2 0.2653 0.6046 0.0355 1
Se Se13 2 0.3795 0.9819 0.7340 1
Se Se14 2 0.4031 0.4051 0.3788 1
Se Se15 2 0.4952 0.2272 0.8966 1
]
|
1.113
|
0.048
|
0.3347
|
0.0526
|
MP
|
Zr5(GeN3)3
|
data_[Zr40Ge24N72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [9.0838]
_cell_length_b [10.3141]
_cell_length_c [20.7751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Zr5(GeN3)3]
_chemical_formula_sum '[Zr40 Ge24 N72]'
_cell_volume [1946.4365]
_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
[
Zr Zr0 16 0.1800 0.2364 0.6039 1
Zr Zr1 8 0.0000 0.0490 0.8644 1
Zr Zr2 8 0.0000 0.0672 0.3442 1
Zr Zr3 8 0.2110 0.0000 0.5000 1
Ge Ge4 8 0.0000 0.2202 0.7218 1
Ge Ge5 8 0.0000 0.2415 0.4574 1
Ge Ge6 8 0.2500 0.0035 0.7500 1
N N7 16 0.1510 0.3835 0.4412 1
N N8 16 0.1552 0.3859 0.1861 1
N N9 16 0.1570 0.1178 0.4159 1
N N10 8 0.0000 0.1513 0.1530 1
N N11 8 0.0000 0.1634 0.5400 1
N N12 8 0.0000 0.2356 0.8098 1
]
|
0.038
|
0.342
|
0.0304
|
0.2288
|
MP
|
Mo9O26
|
data_[Mo36O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5204]
_cell_length_b [12.0915]
_cell_length_c [20.1440]
_cell_angle_alpha [95.4145]
_cell_angle_beta [92.4109]
_cell_angle_gamma [109.6924]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mo9O26]
_chemical_formula_sum '[Mo36 O104]'
_cell_volume [1939.1746]
_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
[
Mo Mo0 2 0.0032 0.6469 0.8444 1
Mo Mo1 2 0.0630 0.0735 0.2012 1
Mo Mo2 2 0.0816 0.3824 0.9104 1
Mo Mo3 2 0.1376 0.8064 0.2598 1
Mo Mo4 2 0.1569 0.1149 0.9691 1
Mo Mo5 2 0.1730 0.3262 0.5342 1
Mo Mo6 2 0.2164 0.8281 0.0093 1
Mo Mo7 2 0.2173 0.5402 0.3189 1
Mo Mo8 2 0.2708 0.0697 0.5929 1
Mo Mo9 2 0.3001 0.5664 0.0744 1
Mo Mo10 2 0.3050 0.2705 0.3745 1
Mo Mo11 2 0.3411 0.6215 0.4936 1
Mo Mo12 2 0.3551 0.8031 0.6515 1
Mo Mo13 2 0.3732 0.9928 0.4332 1
Mo Mo14 2 0.3762 0.3022 0.1386 1
Mo Mo15 2 0.3980 0.5103 0.6974 1
Mo Mo16 2 0.4318 0.0133 0.1771 1
Mo Mo17 2 0.4834 0.2497 0.7615 1
O O18 2 0.0143 0.0089 0.8781 1
O O19 2 0.0221 0.5070 0.1161 1
O O20 2 0.0263 0.7183 0.4424 1
O O21 2 0.0371 0.5030 0.3584 1
O O22 2 0.0389 0.2231 0.6982 1
O O23 2 0.0472 0.2245 0.9404 1
O O24 2 0.0594 0.7273 0.1793 1
O O25 2 0.0746 0.9997 0.6160 1
O O26 2 0.0896 0.7380 0.9336 1
O O27 2 0.1014 0.2301 0.1765 1
O O28 2 0.1123 0.9554 0.7563 1
O O29 2 0.1259 0.9579 0.9968 1
O O30 2 0.1411 0.4570 0.2377 1
O O31 2 0.1462 0.2544 0.4328 1
O O32 2 0.1529 0.7510 0.6719 1
O O33 2 0.1607 0.4610 0.9930 1
O O34 2 0.1750 0.9655 0.2334 1
O O35 2 0.1869 0.6856 0.8079 1
O O36 2 0.1875 0.4758 0.4929 1
O O37 2 0.1981 0.1853 0.3011 1
O O38 2 0.2006 0.6904 0.0535 1
O O39 2 0.2128 0.9804 0.4898 1
O O40 2 0.2170 0.4781 0.7359 1
O O41 2 0.2342 0.1957 0.0500 1
O O42 2 0.2426 0.6947 0.2886 1
O O43 2 0.2502 0.1959 0.5547 1
O O44 2 0.2613 0.4135 0.8708 1
O O45 2 0.2698 0.4128 0.1142 1
O O46 2 0.2727 0.9105 0.3570 1
O O47 2 0.2728 0.7166 0.5488 1
O O48 2 0.2935 0.2077 0.7934 1
O O49 2 0.3080 0.9236 0.1033 1
O O50 2 0.3149 0.4264 0.6089 1
O O51 2 0.3274 0.4274 0.3486 1
O O52 2 0.3339 0.1481 0.9276 1
O O53 2 0.3442 0.1428 0.1686 1
O O54 2 0.3475 0.6494 0.4074 1
O O55 2 0.3730 0.9419 0.8506 1
O O56 2 0.3753 0.9391 0.6033 1
O O57 2 0.3868 0.6582 0.1636 1
O O58 2 0.3901 0.1510 0.6707 1
O O59 2 0.3979 0.1536 0.4039 1
O O60 2 0.4103 0.8717 0.9806 1
O O61 2 0.4180 0.8767 0.2253 1
O O62 2 0.4433 0.6703 0.6564 1
O O63 2 0.4452 0.6645 0.9019 1
O O64 2 0.4554 0.3813 0.2212 1
O O65 2 0.4556 0.3729 0.4744 1
O O66 2 0.4679 0.8875 0.7272 1
O O67 2 0.4823 0.8977 0.4663 1
O O68 2 0.4837 0.6032 0.0382 1
O O69 2 0.4968 0.6111 0.2832 1
]
|
0.412
|
0.035
|
0.1802
|
0.0411
|
MP
|
KAlF4
|
data_[K8Al8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3890]
_cell_length_b [7.3595]
_cell_length_c [12.0888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KAlF4]
_chemical_formula_sum '[K8 Al8 F32]'
_cell_volume [746.3406]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0751 0.2500 0.1052 1
K K1 4 0.1272 0.2500 0.7497 1
Al Al2 8 0.1308 0.0039 0.4181 1
F F3 8 0.0953 0.5054 0.5722 1
F F4 8 0.1210 0.0012 0.2721 1
F F5 8 0.1610 0.0113 0.9327 1
F F6 4 0.1167 0.7500 0.4154 1
F F7 4 0.1337 0.2500 0.4290 1
]
|
6.958
|
0.006
|
0.7568
|
0.0101
|
MP
|
Fe2C2O7
|
data_[Fe8C8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1370]
_cell_length_b [6.7258]
_cell_length_c [9.6735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2C2O7]
_chemical_formula_sum '[Fe8 C8 O28]'
_cell_volume [575.7365]
_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 0.0277 0.6118 0.2478 1
Fe Fe1 4 0.2556 0.5609 0.6517 1
C C2 4 0.2064 0.1911 0.6485 1
C C3 4 0.3245 0.7346 0.4400 1
O O4 4 0.0524 0.6254 0.6737 1
O O5 4 0.1520 0.0130 0.6288 1
O O6 4 0.1823 0.6691 0.4276 1
O O7 4 0.1881 0.1992 0.2575 1
O O8 4 0.2747 0.2209 0.0660 1
O O9 4 0.3651 0.6771 0.8396 1
O O10 4 0.4118 0.6962 0.5634 1
]
|
1.745
|
0.096
|
0.4255
|
0.09
|
MP
|
Co(Bi3O5)4
|
data_[Co2Bi24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I23]
_cell_length_a [10.2783]
_cell_length_b [10.2783]
_cell_length_c [10.2783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [197]
_chemical_formula_structural [Co(Bi3O5)4]
_chemical_formula_sum '[Co2 Bi24 O40]'
_cell_volume [1085.8376]
_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
[
Co Co0 2 0.0000 0.0000 0.0000 1
Bi Bi1 24 0.0144 0.1784 0.6825 1
O O2 24 0.0117 0.3695 0.2465 1
O O3 8 0.1021 0.1021 0.1021 1
O O4 8 0.1957 0.1957 0.8043 1
]
|
1.188
|
0.02
|
0.3471
|
0.0264
|
MP
|
Li3MnPCO7
|
data_[Li6Mn2P2C2O14]
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
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]
_cell_length_a [4.9110]
_cell_length_b [6.5182]
_cell_length_c [8.6147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3MnPCO7]
_chemical_formula_sum '[Li6 Mn2 P2 C2 O14]'
_cell_volume [274.9711]
_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 0.2235 0.7372 0.3562 1
Li Li1 2 0.2247 0.2647 0.1056 1
Li Li2 2 0.2352 0.9860 0.7111 1
Mn Mn3 2 0.2563 0.4989 0.7349 1
P P4 2 0.2795 0.2484 0.4068 1
C C5 2 0.2942 0.7596 0.0429 1
O O6 2 0.0417 0.7628 0.0685 1
O O7 2 0.1739 0.0572 0.3109 1
O O8 2 0.1748 0.4357 0.3099 1
O O9 2 0.1822 0.2462 0.5740 1
O O10 2 0.3688 0.7477 0.8985 1
O O11 2 0.4007 0.7411 0.5804 1
O O12 2 0.4849 0.7646 0.1561 1
]
|
4.283
|
0.26
|
0.6346
|
0.1886
|
MP
|
Na2NdN5O16
|
data_[Na16Nd8N40O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [21.4069]
_cell_length_b [8.0682]
_cell_length_c [15.1988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Na2NdN5O16]
_chemical_formula_sum '[Na16 Nd8 N40 O128]'
_cell_volume [2625.0489]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1188 0.2341 0.9662 1
Na Na1 4 0.1272 0.3301 0.6587 1
Na Na2 4 0.3698 0.1866 0.5394 1
Na Na3 4 0.3922 0.3256 0.8818 1
Nd Nd4 4 0.2490 0.1700 0.2543 1
Nd Nd5 2 0.0000 0.1768 0.2500 1
Nd Nd6 2 0.5000 0.1489 0.2500 1
N N7 4 0.0043 0.4797 0.3713 1
N N8 4 0.0706 0.0164 0.6092 1
N N9 4 0.1246 0.0495 0.3365 1
N N10 4 0.1807 0.4900 0.3147 1
N N11 4 0.2470 0.2947 0.0659 1
N N12 4 0.2493 0.1413 0.6429 1
N N13 4 0.3204 0.0167 0.8983 1
N N14 4 0.3787 0.3507 0.2829 1
N N15 4 0.4229 0.1553 0.7091 1
N N16 4 0.4961 0.2573 0.0547 1
O O17 4 0.0085 0.3936 0.9165 1
O O18 4 0.0446 0.4513 0.1769 1
O O19 4 0.0472 0.3698 0.3683 1
O O20 4 0.0533 0.1344 0.0975 1
O O21 4 0.0540 0.0856 0.6815 1
O O22 4 0.0729 0.0049 0.8625 1
O O23 4 0.1027 0.0907 0.5542 1
O O24 4 0.1255 0.1529 0.2718 1
O O25 4 0.1288 0.4777 0.5117 1
O O26 4 0.1509 0.3806 0.8288 1
O O27 4 0.1756 0.0052 0.3703 1
O O28 4 0.1951 0.4505 0.2349 1
O O29 4 0.1980 0.3900 0.3747 1
O O30 4 0.2005 0.2147 0.0997 1
O O31 4 0.2043 0.1071 0.6955 1
O O32 4 0.2458 0.3390 0.9880 1
O O33 4 0.2491 0.2674 0.5969 1
O O34 4 0.2932 0.3241 0.1170 1
O O35 4 0.2945 0.0364 0.6407 1
O O36 4 0.3032 0.1350 0.4068 1
O O37 4 0.3039 0.0928 0.8289 1
O O38 4 0.3289 0.4253 0.3010 1
O O39 4 0.3531 0.0844 0.9563 1
O O40 4 0.3691 0.4968 0.5070 1
O O41 4 0.3760 0.2019 0.2534 1
O O42 4 0.3931 0.2826 0.6914 1
O O43 4 0.4317 0.4161 0.2945 1
O O44 4 0.4370 0.0490 0.6502 1
O O45 4 0.4409 0.1229 0.7882 1
O O46 4 0.4542 0.3027 0.1088 1
O O47 4 0.4594 0.1661 0.4144 1
O O48 4 0.4952 0.2986 0.9758 1
]
|
0.478
|
0.086
|
0.199
|
0.0827
|
MP
|
Ag3N5O6
|
data_[Ag12N20O24]
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 [Cmc2_1]
_cell_length_a [13.4266]
_cell_length_b [6.1666]
_cell_length_c [9.3277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ag3N5O6]
_chemical_formula_sum '[Ag12 N20 O24]'
_cell_volume [772.2984]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.1362 0.0882 0.6063 1
Ag Ag1 4 0.0000 0.4235 0.0442 1
N N2 8 0.1982 0.3675 0.8762 1
N N3 4 0.0000 0.1477 0.2081 1
N N4 4 0.0000 0.1818 0.3335 1
N N5 4 0.0000 0.2121 0.4595 1
O O6 8 0.1135 0.3293 0.8193 1
O O7 8 0.2000 0.4265 0.0082 1
O O8 8 0.2226 0.1552 0.3069 1
]
|
2.157
|
0.165
|
0.472
|
0.1354
|
MP
|
Na2GeTeO6
|
data_[Na6Ge3Te3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.1825]
_cell_length_b [5.1825]
_cell_length_c [16.1907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Na2GeTeO6]
_chemical_formula_sum '[Na6 Ge3 Te3 O18]'
_cell_volume [376.5988]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.1412 1
Na Na1 3 0.0000 0.0000 0.8592 1
Ge Ge2 3 0.0000 0.0000 0.3378 1
Te Te3 3 0.0000 0.0000 0.6628 1
O O4 9 0.0095 0.3894 0.9316 1
O O5 9 0.0538 0.7170 0.4014 1
]
|
2.798
|
0.001
|
0.5318
|
0.0024
|
MP
|
Li2MnOF3
|
data_[Li4Mn2O2F6]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [3.0307]
_cell_length_b [5.2269]
_cell_length_c [9.5837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2MnOF3]
_chemical_formula_sum '[Li4 Mn2 O2 F6]'
_cell_volume [151.5727]
_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 0.4834 0.2218 0.8195 1
Li Li1 2 0.5241 0.2187 0.1862 1
Mn Mn2 2 0.9945 0.2678 0.5137 1
O O3 2 0.4702 0.1392 0.6172 1
F F4 2 0.0141 0.3908 0.1159 1
F F5 2 0.5225 0.4246 0.3849 1
F F6 2 0.9911 0.0143 0.8625 1
]
|
0.926
|
0.095
|
0.3011
|
0.0893
|
MP
|
P2Ru
|
data_[P4Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.1423]
_cell_length_b [5.9270]
_cell_length_c [2.9037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [P2Ru]
_chemical_formula_sum '[P4 Ru2]'
_cell_volume [88.4988]
_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
[
P P0 4 0.1619 0.3728 0.0000 1
Ru Ru1 2 0.0000 0.0000 0.0000 1
]
|
0.479
|
0.0
|
0.1993
|
0.0
|
MP
|
NaYH8(CO3)4
|
data_[Na4Y4H32C16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.7872]
_cell_length_b [8.6544]
_cell_length_c [15.0303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2746]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NaYH8(CO3)4]
_chemical_formula_sum '[Na4 Y4 H32 C16 O48]'
_cell_volume [1112.4875]
_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 2 0.0075 0.3217 0.9780 1
Na Na1 2 0.6852 0.3799 0.4826 1
Y Y2 2 0.3375 0.4057 0.2658 1
Y Y3 2 0.8053 0.0947 0.6956 1
H H4 2 0.0085 0.3173 0.5027 1
H H5 2 0.0294 0.0207 0.9086 1
H H6 2 0.1062 0.0264 0.5083 1
H H7 2 0.2760 0.2328 0.5921 1
H H8 2 0.3289 0.2728 0.0528 1
H H9 2 0.3365 0.2253 0.9548 1
H H10 2 0.3573 0.3216 0.4686 1
H H11 2 0.3654 0.4940 0.9630 1
H H12 2 0.3748 0.0271 0.3933 1
H H13 2 0.3828 0.0954 0.5729 1
H H14 2 0.4900 0.0962 0.8684 1
H H15 2 0.6449 0.0391 0.4898 1
H H16 2 0.6530 0.2907 0.9604 1
H H17 2 0.7640 0.2834 0.0584 1
H H18 2 0.8286 0.0524 0.4984 1
H H19 2 0.9724 0.3782 0.4020 1
C C20 2 0.0285 0.1993 0.1843 1
C C21 2 0.0439 0.3744 0.7750 1
C C22 2 0.0911 0.3195 0.6871 1
C C23 2 0.1143 0.1138 0.2724 1
C C24 2 0.5152 0.1306 0.1875 1
C C25 2 0.5667 0.3077 0.7742 1
C C26 2 0.5811 0.3911 0.6852 1
C C27 2 0.6322 0.1794 0.2770 1
O O28 2 0.0029 0.2231 0.6366 1
O O29 2 0.0158 0.0307 0.9719 1
O O30 2 0.0530 0.0100 0.7918 1
O O31 2 0.0935 0.3173 0.1600 1
O O32 2 0.1193 0.4877 0.8171 1
O O33 2 0.2161 0.3748 0.6711 1
O O34 2 0.2395 0.1731 0.3191 1
O O35 2 0.2937 0.3066 0.9885 1
O O36 2 0.2952 0.1634 0.5435 1
O O37 2 0.3846 0.1991 0.1679 1
O O38 2 0.3997 0.4079 0.4383 1
O O39 2 0.4486 0.0564 0.9195 1
O O40 2 0.4859 0.3727 0.8234 1
O O41 2 0.5043 0.4858 0.1660 1
O O42 2 0.5568 0.0244 0.1399 1
O O43 2 0.5849 0.2827 0.3247 1
O O44 2 0.6340 0.1785 0.7922 1
O O45 2 0.6671 0.3269 0.6386 1
O O46 2 0.7373 0.3455 0.0020 1
O O47 2 0.7403 0.0940 0.5223 1
O O48 2 0.7626 0.1126 0.2955 1
O O49 2 0.8980 0.1431 0.1430 1
O O50 2 0.9346 0.3020 0.7988 1
O O51 2 0.9490 0.3950 0.4617 1
]
|
3.462
|
0.042
|
0.5825
|
0.0474
|
MP
|
C
|
data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [4.4769]
_cell_length_b [4.4769]
_cell_length_c [4.4769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [89.7313]
_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
[
C C0 16 0.0941 0.4059 0.5941 1
]
|
2.407
|
0.835
|
0.4968
|
0.4084
|
MP
|
In5CuTe8
|
data_[In10Cu2Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.9487]
_cell_length_b [12.6128]
_cell_length_c [9.0171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [In5CuTe8]
_chemical_formula_sum '[In10 Cu2 Te16]'
_cell_volume [1017.7319]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.2397 0.7499 0.2431 1
In In1 2 0.0000 0.4998 0.5000 1
In In2 2 0.0000 0.5095 0.0000 1
In In3 2 0.0000 0.9900 0.5000 1
Cu Cu4 2 0.0000 0.9994 0.0000 1
Te Te5 4 0.0211 0.8745 0.7682 1
Te Te6 4 0.0216 0.3628 0.2477 1
Te Te7 4 0.2313 0.1261 0.0161 1
Te Te8 4 0.2478 0.1372 0.4779 1
]
|
0.142
|
0.0
|
0.0839
|
0.0
|
MP
|
AgGe2N3
|
data_[Ag3Ge6N9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [3.0379]
_cell_length_b [3.0379]
_cell_length_c [26.4513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [AgGe2N3]
_chemical_formula_sum '[Ag3 Ge6 N9]'
_cell_volume [211.4157]
_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
[
Ag Ag0 3 0.0000 0.6238 0.6667 1
Ge Ge1 6 0.0501 0.6772 0.8865 1
N N2 6 0.0210 0.6430 0.7483 1
N N3 3 0.0000 0.5507 0.1667 1
]
|
0.747
|
0.27
|
0.2647
|
0.1938
|
MP
|
K2Mo2O7
|
data_[K4Mo4O14]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1108]
_cell_length_b [7.4240]
_cell_length_c [7.7444]
_cell_angle_alpha [81.6632]
_cell_angle_beta [68.9700]
_cell_angle_gamma [85.9067]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2Mo2O7]
_chemical_formula_sum '[K4 Mo4 O14]'
_cell_volume [377.4832]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2456 0.6206 0.4350 1
K K1 2 0.3057 0.1629 0.1595 1
Mo Mo2 2 0.1702 0.6501 0.9459 1
Mo Mo3 2 0.2409 0.0907 0.6987 1
O O4 2 0.0599 0.4646 0.1395 1
O O5 2 0.1175 0.1876 0.9104 1
O O6 2 0.1485 0.8534 0.7348 1
O O7 2 0.1739 0.2296 0.5217 1
O O8 2 0.2881 0.7852 0.0477 1
O O9 2 0.3770 0.5426 0.7894 1
O O10 2 0.4969 0.9057 0.3442 1
]
|
3.408
|
0.0
|
0.5787
|
0.0
|
MP
|
CsPO3
|
data_[Cs4P4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9438]
_cell_length_b [4.3918]
_cell_length_c [14.0855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsPO3]
_chemical_formula_sum '[Cs4 P4 O12]'
_cell_volume [391.3718]
_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 0.3153 0.1348 0.0917 1
P P1 4 0.1323 0.5098 0.8172 1
O O2 4 0.0565 0.7450 0.2211 1
O O3 4 0.1277 0.6530 0.9131 1
O O4 4 0.3332 0.1264 0.3203 1
]
|
5.422
|
0.0
|
0.6935
|
0.0
|
MP
|
Na3NiO2
|
data_[Na12Ni4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9186]
_cell_length_b [8.5419]
_cell_length_c [7.9898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3NiO2]
_chemical_formula_sum '[Na12 Ni4 O8]'
_cell_volume [372.2868]
_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 0.2400 0.0320 0.3749 1
Na Na1 4 0.2517 0.0348 0.0002 1
Na Na2 4 0.2645 0.7140 0.1886 1
Ni Ni3 4 0.2050 0.1728 0.6722 1
O O4 4 0.0371 0.6870 0.3821 1
O O5 4 0.4558 0.0397 0.7217 1
]
|
1.72
|
0.095
|
0.4224
|
0.0893
|
MP
|
K2ZrSi2O7
|
data_[K8Zr4Si8O28]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7080]
_cell_length_b [5.6452]
_cell_length_c [14.3557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2ZrSi2O7]
_chemical_formula_sum '[K8 Zr4 Si8 O28]'
_cell_volume [701.8168]
_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 0.0370 0.2464 0.4286 1
K K1 4 0.4833 0.2431 0.5985 1
Zr Zr2 4 0.2348 0.2434 0.2296 1
Si Si3 4 0.1746 0.7364 0.3707 1
Si Si4 4 0.3356 0.7484 0.6137 1
O O5 4 0.0080 0.7493 0.8723 1
O O6 4 0.2023 0.5519 0.8037 1
O O7 4 0.2090 0.0239 0.8355 1
O O8 4 0.2517 0.5252 0.1375 1
O O9 4 0.2573 0.0036 0.1197 1
O O10 4 0.3144 0.7175 0.9922 1
O O11 4 0.4770 0.2458 0.3149 1
]
|
4.525
|
0.0
|
0.6482
|
0.0
|
MP
|
LiFeSiO4
|
data_[Li4Fe4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4202]
_cell_length_b [6.1676]
_cell_length_c [10.6941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li4 Fe4 Si4 O16]'
_cell_volume [336.4267]
_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 0.4651 0.5803 0.7209 1
Fe Fe1 4 0.0566 0.1491 0.3952 1
Si Si2 4 0.1156 0.6384 0.3694 1
O O3 4 0.1521 0.6464 0.9684 1
O O4 4 0.1862 0.1294 0.2411 1
O O5 4 0.2116 0.0792 0.9597 1
O O6 4 0.2755 0.6601 0.2603 1
]
|
2.378
|
0.104
|
0.4941
|
0.0957
|
MP
|
Ni4P2O9
|
data_[Ni16P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4645]
_cell_length_b [6.3473]
_cell_length_c [13.2682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ni4P2O9]
_chemical_formula_sum '[Ni16 P8 O36]'
_cell_volume [712.8602]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 8 0.1435 0.5154 0.6458 1
Ni Ni1 4 0.0732 0.7500 0.0836 1
Ni Ni2 4 0.1450 0.2500 0.4356 1
P P3 4 0.0061 0.2500 0.1554 1
P P4 4 0.1659 0.7500 0.4236 1
O O5 8 0.0961 0.5456 0.3759 1
O O6 8 0.1108 0.0494 0.1494 1
O O7 4 0.0916 0.7500 0.7443 1
O O8 4 0.1090 0.7500 0.5392 1
O O9 4 0.1152 0.7500 0.9321 1
O O10 4 0.1568 0.2500 0.9140 1
O O11 4 0.1936 0.2500 0.5824 1
]
|
2.759
|
0.039
|
0.5285
|
0.0447
|
MP
|
Dy7BP2O17
|
data_[Dy28B4P8O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
B 2.0400 0.8500 0.4100
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 [6.6518]
_cell_length_b [17.3099]
_cell_length_c [13.0083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Dy7BP2O17]
_chemical_formula_sum '[Dy28 B4 P8 O68]'
_cell_volume [1372.9180]
_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
[
Dy Dy0 4 0.1844 0.6536 0.4247 1
Dy Dy1 4 0.1961 0.5204 0.2124 1
Dy Dy2 4 0.2037 0.7235 0.1800 1
Dy Dy3 4 0.2169 0.6345 0.9340 1
Dy Dy4 4 0.2836 0.2273 0.5952 1
Dy Dy5 4 0.2853 0.0533 0.0085 1
Dy Dy6 4 0.3138 0.1064 0.3020 1
B B7 4 0.2534 0.0676 0.5007 1
P P8 4 0.2193 0.5630 0.6825 1
P P9 4 0.2848 0.1987 0.8363 1
O O10 4 0.0144 0.5318 0.6966 1
O O11 4 0.0404 0.6326 0.2392 1
O O12 4 0.0986 0.7353 0.9935 1
O O13 4 0.1146 0.1733 0.7210 1
O O14 4 0.1442 0.5647 0.5521 1
O O15 4 0.1609 0.0787 0.5769 1
O O16 4 0.1668 0.2367 0.9045 1
O O17 4 0.1974 0.0118 0.4168 1
O O18 4 0.2060 0.1433 0.1195 1
O O19 4 0.2891 0.6415 0.7390 1
O O20 4 0.3140 0.6088 0.1242 1
O O21 4 0.3651 0.5433 0.4025 1
O O22 4 0.3732 0.7394 0.3733 1
O O23 4 0.4066 0.1240 0.4996 1
O O24 4 0.4086 0.5029 0.7286 1
O O25 4 0.4283 0.1325 0.9078 1
O O26 4 0.4294 0.2408 0.3070 1
]
|
4.799
|
0.027
|
0.6629
|
0.0335
|
MP
|
Li2CrPO4F
|
data_[Li16Cr8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.2002]
_cell_length_b [13.2677]
_cell_length_c [11.4440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2CrPO4F]
_chemical_formula_sum '[Li16 Cr8 P8 O32 F8]'
_cell_volume [789.5748]
_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 0.2196 0.2404 0.6810 1
Li Li1 8 0.2318 0.3641 0.4019 1
Cr Cr2 8 0.2336 0.4882 0.1709 1
P P3 8 0.1990 0.1263 0.4127 1
O O4 8 0.1026 0.1251 0.0921 1
O O5 8 0.1863 0.2785 0.8587 1
O O6 8 0.2011 0.4697 0.8456 1
O O7 8 0.2094 0.3831 0.0417 1
F F8 4 0.0000 0.1197 0.7500 1
F F9 4 0.0000 0.3595 0.2500 1
]
|
2.415
|
0.052
|
0.4976
|
0.056
|
MP
|
Sb2BrF17
|
data_[Sb8Br4F68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1543]
_cell_length_b [8.6578]
_cell_length_c [16.1343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.7882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2BrF17]
_chemical_formula_sum '[Sb8 Br4 F68]'
_cell_volume [1285.4537]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0833 0.5022 0.8568 1
Sb Sb1 4 0.4668 0.5221 0.1566 1
Br Br2 2 0.0000 0.0000 0.0000 1
Br Br3 2 0.5000 0.0000 0.0000 1
F F4 4 0.0649 0.5802 0.9572 1
F F5 4 0.0774 0.2032 0.3950 1
F F6 4 0.1006 0.1625 0.0769 1
F F7 4 0.1049 0.5213 0.4623 1
F F8 4 0.1180 0.0190 0.7655 1
F F9 4 0.1222 0.6173 0.6136 1
F F10 4 0.1272 0.0731 0.2711 1
F F11 4 0.1324 0.7067 0.8454 1
F F12 4 0.3059 0.0160 0.4893 1
F F13 4 0.3431 0.0898 0.6698 1
F F14 4 0.3658 0.7071 0.1331 1
F F15 4 0.3735 0.6483 0.4533 1
F F16 4 0.3740 0.1327 0.9771 1
F F17 4 0.3866 0.0506 0.1903 1
F F18 4 0.4315 0.0285 0.8660 1
F F19 4 0.4338 0.1304 0.3795 1
F F20 4 0.4527 0.6653 0.8448 1
]
|
0.152
|
0.0
|
0.0883
|
0.0
|
MP
|
Ba3Tm4O9
|
data_[Ba9Tm12O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.0746]
_cell_length_b [6.0746]
_cell_length_c [25.2347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba3Tm4O9]
_chemical_formula_sum '[Ba9 Tm12 O27]'
_cell_volume [806.4325]
_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 0.0005 1
Ba Ba1 3 0.0000 0.0000 0.4213 1
Ba Ba2 3 0.0000 0.0000 0.8362 1
Tm Tm3 3 0.0000 0.0000 0.1362 1
Tm Tm4 3 0.0000 0.0000 0.2614 1
Tm Tm5 3 0.0000 0.0000 0.5750 1
Tm Tm6 3 0.0000 0.0000 0.6998 1
O O7 9 0.0009 0.4485 0.4182 1
O O8 9 0.0123 0.5499 0.8614 1
O O9 9 0.1217 0.7741 0.3071 1
]
|
3.277
|
0.0
|
0.5693
|
0.0
|
MP
|
LiAl(PO3)4
|
data_[Li4Al4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.5850]
_cell_length_b [8.3617]
_cell_length_c [9.0532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiAl(PO3)4]
_chemical_formula_sum '[Li4 Al4 P16 O48]'
_cell_volume [952.6899]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0059 0.7500 1
Al Al1 4 0.0000 0.3680 0.7500 1
P P2 8 0.1390 0.1829 0.5064 1
P P3 8 0.1481 0.4644 0.0119 1
O O4 8 0.0634 0.1991 0.6367 1
O O5 8 0.0680 0.4732 0.1349 1
O O6 8 0.1042 0.0934 0.3744 1
O O7 8 0.1191 0.3668 0.8786 1
O O8 8 0.1808 0.3586 0.4605 1
O O9 8 0.2446 0.1055 0.5798 1
]
|
5.744
|
0.002
|
0.708
|
0.0042
|
MP
|
Li3ZnFe2(PO4)3
|
data_[Li12Zn4Fe8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
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 [P1]
_cell_length_a [7.7050]
_cell_length_b [11.2799]
_cell_length_c [11.4039]
_cell_angle_alpha [69.3567]
_cell_angle_beta [75.0429]
_cell_angle_gamma [84.4269]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3ZnFe2(PO4)3]
_chemical_formula_sum '[Li12 Zn4 Fe8 P12 O48]'
_cell_volume [896.0479]
_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 0.0003 0.4998 0.4994 1
Li Li1 1 0.0003 0.4998 0.0004 1
Li Li2 1 0.3330 0.3335 0.0004 1
Li Li3 1 0.3335 0.3334 0.4995 1
Li Li4 1 0.3338 0.8332 0.4995 1
Li Li5 1 0.3339 0.8334 0.0000 1
Li Li6 1 0.6663 0.6668 0.0005 1
Li Li7 1 0.6667 0.1668 0.4995 1
Li Li8 1 0.6668 0.6669 0.4993 1
Li Li9 1 0.6670 0.1665 0.0004 1
Li Li10 1 0.9993 0.0002 0.4997 1
Li Li11 1 0.9999 0.0004 1.0000 1
Zn Zn12 1 0.2527 0.0028 0.2190 1
Zn Zn13 1 0.2678 0.0179 0.7188 1
Zn Zn14 1 0.5865 0.3365 0.2189 1
Zn Zn15 1 0.9195 0.6696 0.2189 1
Fe Fe16 1 0.0650 0.3148 0.2793 1
Fe Fe17 1 0.0821 0.3316 0.7799 1
Fe Fe18 1 0.3983 0.6482 0.2791 1
Fe Fe19 1 0.4152 0.6656 0.7799 1
Fe Fe20 1 0.6022 0.3517 0.7204 1
Fe Fe21 1 0.7314 0.9816 0.2793 1
Fe Fe22 1 0.7486 0.9987 0.7798 1
Fe Fe23 1 0.9348 0.6852 0.7204 1
P P24 1 0.0036 0.7535 0.4064 1
P P25 1 0.0581 0.8083 0.9080 1
P P26 1 0.2747 0.5246 0.0934 1
P P27 1 0.3302 0.5803 0.5924 1
P P28 1 0.3368 0.0868 0.4071 1
P P29 1 0.3911 0.1412 0.9078 1
P P30 1 0.6078 0.8580 0.0934 1
P P31 1 0.6620 0.9141 0.5928 1
P P32 1 0.6702 0.4202 0.4064 1
P P33 1 0.7248 0.4745 0.9085 1
P P34 1 0.9411 0.1913 0.0934 1
P P35 1 0.9982 0.2460 0.5929 1
O O36 1 0.0091 0.0549 0.1650 1
O O37 1 0.0487 0.2984 0.0943 1
O O38 1 0.0538 0.8039 0.0468 1
O O39 1 0.0701 0.5245 0.1650 1
O O40 1 0.0861 0.3349 0.4546 1
O O41 1 0.1122 0.8623 0.4036 1
O O42 1 0.1188 0.6651 0.3350 1
O O43 1 0.1548 0.1983 0.6645 1
O O44 1 0.1804 0.1335 0.3358 1
O O45 1 0.2143 0.6684 0.6641 1
O O46 1 0.2221 0.4720 0.5943 1
O O47 1 0.2488 0.9987 0.5465 1
O O48 1 0.2621 0.8091 0.8359 1
O O49 1 0.2780 0.5283 0.9550 1
O O50 1 0.2850 0.0349 0.9039 1
O O51 1 0.3238 0.2776 0.8369 1
O O52 1 0.3433 0.3883 0.1646 1
O O53 1 0.3817 0.6319 0.0941 1
O O54 1 0.3863 0.1364 0.0470 1
O O55 1 0.4033 0.8584 0.1646 1
O O56 1 0.4188 0.6688 0.4544 1
O O57 1 0.4458 0.1957 0.4036 1
O O58 1 0.4513 0.9981 0.3359 1
O O59 1 0.4861 0.5326 0.6644 1
O O60 1 0.5140 0.4673 0.3349 1
O O61 1 0.5465 0.0025 0.6647 1
O O62 1 0.5546 0.8056 0.5945 1
O O63 1 0.5819 0.3319 0.5452 1
O O64 1 0.5954 0.1422 0.8367 1
O O65 1 0.6118 0.8614 0.9550 1
O O66 1 0.6178 0.3679 0.9061 1
O O67 1 0.6577 0.6108 0.8367 1
O O68 1 0.6759 0.7216 0.1649 1
O O69 1 0.7152 0.9652 0.0943 1
O O70 1 0.7204 0.4704 0.0472 1
O O71 1 0.7365 0.1917 0.1646 1
O O72 1 0.7511 0.0024 0.4546 1
O O73 1 0.7790 0.5289 0.4035 1
O O74 1 0.7852 0.3318 0.3349 1
O O75 1 0.8185 0.8662 0.6643 1
O O76 1 0.8476 0.8006 0.3348 1
O O77 1 0.8825 0.3343 0.6646 1
O O78 1 0.8892 0.1384 0.5945 1
O O79 1 0.9153 0.6651 0.5451 1
O O80 1 0.9288 0.4748 0.8371 1
O O81 1 0.9448 0.1947 0.9552 1
O O82 1 0.9513 0.7013 0.9059 1
O O83 1 0.9912 0.9444 0.8360 1
]
|
3.696
|
0.017
|
0.5984
|
0.0232
|
MP
|
Mn2Si2Pb2O9
|
data_[Mn8Si8Pb8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.4145]
_cell_length_b [10.2562]
_cell_length_c [11.3407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Mn2Si2Pb2O9]
_chemical_formula_sum '[Mn8 Si8 Pb8 O36]'
_cell_volume [862.3922]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.3149 0.7500 1
Mn Mn1 4 0.0868 0.5000 0.0000 1
Si Si2 8 0.2036 0.4049 0.2270 1
Pb Pb3 8 0.1067 0.1722 0.0283 1
O O4 8 0.0618 0.3569 0.5339 1
O O5 8 0.1553 0.1736 0.8123 1
O O6 8 0.1965 0.4374 0.7592 1
O O7 8 0.2467 0.1239 0.5863 1
O O8 4 0.0000 0.3408 0.2500 1
]
|
1.353
|
0.11
|
0.3727
|
0.0999
|
MP
|
BaCaI4
|
data_[Ba4Ca4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9262]
_cell_length_b [11.0810]
_cell_length_c [11.0829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaCaI4]
_chemical_formula_sum '[Ba4 Ca4 I16]'
_cell_volume [1219.0331]
_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 0.2469 0.2500 0.2503 1
Ca Ca1 4 0.0086 0.2500 0.7512 1
I I2 8 0.0029 0.5348 0.7610 1
I I3 4 0.2386 0.7500 0.4341 1
I I4 4 0.2458 0.7500 0.0652 1
]
|
3.267
|
0.052
|
0.5686
|
0.056
|
MP
|
Cs2KMn3F12
|
data_[Cs8K4Mn12F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4278]
_cell_length_b [7.7482]
_cell_length_c [12.9644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2KMn3F12]
_chemical_formula_sum '[Cs8 K4 Mn12 F48]'
_cell_volume [1276.4425]
_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 0.1897 0.2852 0.3225 1
K K1 4 0.0000 0.2279 0.7500 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
Mn Mn3 4 0.0000 0.5000 0.0000 1
Mn Mn4 4 0.2500 0.2500 0.0000 1
F F5 8 0.0173 0.4712 0.1468 1
F F6 8 0.0511 0.2670 0.5287 1
F F7 8 0.0714 0.0334 0.1480 1
F F8 8 0.1247 0.0538 0.9638 1
F F9 8 0.1629 0.4249 0.0298 1
F F10 8 0.2030 0.3104 0.8524 1
]
|
0.81
|
0.0
|
0.278
|
0.0
|
MP
|
In4(P2O7)3
|
data_[In16P24O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
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 [13.6570]
_cell_length_b [9.9062]
_cell_length_c [13.4697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [In4(P2O7)3]
_chemical_formula_sum '[In16 P24 O84]'
_cell_volume [1725.0151]
_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 0.0227 0.2405 0.5197 1
In In1 4 0.2338 0.2434 0.2218 1
In In2 4 0.2676 0.7273 0.2800 1
In In3 4 0.4800 0.7206 0.9818 1
P P4 4 0.0658 0.5170 0.1951 1
P P5 4 0.0754 0.5301 0.6745 1
P P6 4 0.2344 0.6739 0.0110 1
P P7 4 0.2611 0.1418 0.4833 1
P P8 4 0.4225 0.0310 0.8295 1
P P9 4 0.4339 0.0201 0.2978 1
O O10 4 0.0097 0.1020 0.9096 1
O O11 4 0.0282 0.5881 0.0907 1
O O12 4 0.0334 0.0111 0.2677 1
O O13 4 0.0904 0.1326 0.6762 1
O O14 4 0.1041 0.1079 0.1356 1
O O15 4 0.1251 0.7275 0.9590 1
O O16 4 0.1527 0.5846 0.2807 1
O O17 4 0.1742 0.6065 0.7251 1
O O18 4 0.1965 0.2097 0.5464 1
O O19 4 0.2229 0.1895 0.3702 1
O O20 4 0.2330 0.5165 0.9803 1
O O21 4 0.2789 0.6889 0.1288 1
O O22 4 0.3066 0.7440 0.9565 1
O O23 4 0.3200 0.0771 0.7525 1
O O24 4 0.3489 0.1033 0.2225 1
O O25 4 0.3766 0.1611 0.5391 1
O O26 4 0.3928 0.6041 0.8431 1
O O27 4 0.4156 0.6236 0.3486 1
O O28 4 0.4575 0.1089 0.9309 1
O O29 4 0.4892 0.5986 0.1142 1
O O30 4 0.4910 0.5520 0.7251 1
]
|
3.593
|
0.006
|
0.5915
|
0.0101
|
MP
|
NaCa2Mg2V3O12
|
data_[Na8Ca16Mg16V24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [12.5733]
_cell_length_b [12.5733]
_cell_length_c [12.5880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [NaCa2Mg2V3O12]
_chemical_formula_sum '[Na8 Ca16 Mg16 V24 O96]'
_cell_volume [1989.9931]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.0000 0.2500 1
Ca Ca1 16 0.1231 0.2500 0.8750 1
Mg Mg2 16 0.0000 0.2500 0.1250 1
V V3 16 0.1255 0.2500 0.3750 1
V V4 8 0.0000 0.0000 0.0000 1
O O5 32 0.0382 0.2013 0.2803 1
O O6 32 0.0542 0.0963 0.5847 1
O O7 32 0.1553 0.2149 0.0733 1
]
|
3.349
|
0.0
|
0.5745
|
0.0
|
MP
|
CaF2
|
data_[Ca4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.5161]
_cell_length_b [5.5161]
_cell_length_c [5.5161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaF2]
_chemical_formula_sum '[Ca4 F8]'
_cell_volume [167.8360]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
F F1 8 0.2500 0.2500 0.2500 1
]
|
7.116
|
0.0
|
0.7625
|
0.0
|
MP
|
TiV3O8
|
data_[Ti2V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.2954]
_cell_length_b [3.7598]
_cell_length_c [6.5507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiV3O8]
_chemical_formula_sum '[Ti2 V6 O16]'
_cell_volume [290.0302]
_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 0.1917 0.5000 0.2788 1
V V1 2 0.0997 0.5000 0.7008 1
V V2 2 0.3008 0.0000 0.7271 1
V V3 2 0.3984 0.0000 0.3068 1
O O4 2 0.0580 0.5000 0.3662 1
O O5 2 0.1353 0.5000 0.0010 1
O O6 2 0.1411 0.0000 0.7101 1
O O7 2 0.2367 0.0000 0.3433 1
O O8 2 0.2584 0.5000 0.6506 1
O O9 2 0.3676 0.0000 0.9943 1
O O10 2 0.3687 0.5000 0.2964 1
O O11 2 0.4436 0.0000 0.6247 1
]
|
0.422
|
0.062
|
0.1831
|
0.0643
|
MP
|
ZnCdC4(SN)4
|
data_[Zn2Cd2C8S8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
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 [I-4]
_cell_length_a [11.2263]
_cell_length_b [11.2263]
_cell_length_c [4.7260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [ZnCdC4(SN)4]
_chemical_formula_sum '[Zn2 Cd2 C8 S8 N8]'
_cell_volume [595.6182]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.5000 0.2500 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
C C2 8 0.0742 0.2756 0.8926 1
S S3 8 0.1163 0.1586 0.7108 1
N N4 8 0.0467 0.3618 0.0181 1
]
|
3.147
|
0.145
|
0.5596
|
0.123
|
MP
|
NaPH3C2N3O4
|
data_[Na4P4H12C8N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
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 [P2_1/c]
_cell_length_a [6.9759]
_cell_length_b [12.4715]
_cell_length_c [8.6372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.3034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaPH3C2N3O4]
_chemical_formula_sum '[Na4 P4 H12 C8 N12 O16]'
_cell_volume [597.7216]
_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 0.3516 0.0529 0.6019 1
P P1 4 0.1786 0.5788 0.3839 1
H H2 4 0.0633 0.6203 0.9880 1
H H3 4 0.1797 0.0752 0.1436 1
H H4 4 0.4508 0.6921 0.3857 1
C C5 4 0.0921 0.2314 0.0987 1
C C6 4 0.2741 0.7038 0.9396 1
N N7 4 0.0646 0.1301 0.1393 1
N N8 4 0.0827 0.6943 0.9472 1
N N9 4 0.3134 0.6969 0.3980 1
O O10 4 0.0953 0.5251 0.1961 1
O O11 4 0.2651 0.2395 0.6004 1
O O12 4 0.3288 0.5168 0.5714 1
O O13 4 0.3960 0.6226 0.9680 1
]
|
4.64
|
0.036
|
0.6545
|
0.042
|
MP
|
MnV(P2O7)2
|
data_[Mn1V1P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8369]
_cell_length_b [7.0352]
_cell_length_c [8.1686]
_cell_angle_alpha [87.3821]
_cell_angle_beta [88.6325]
_cell_angle_gamma [73.4503]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnV(P2O7)2]
_chemical_formula_sum '[Mn1 V1 P4 O14]'
_cell_volume [266.1527]
_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
[
Mn Mn0 1 0.7860 0.7318 0.0040 1
V V1 1 0.2100 0.2767 0.5045 1
P P2 1 0.2428 0.8903 0.7709 1
P P3 1 0.3903 0.4943 0.1824 1
P P4 1 0.6080 0.5023 0.6923 1
P P5 1 0.7717 0.1063 0.2775 1
O O6 1 0.0256 0.1777 0.3369 1
O O7 1 0.1528 0.5360 0.0577 1
O O8 1 0.1656 0.0817 0.6583 1
O O9 1 0.2699 0.4760 0.3603 1
O O10 1 0.3992 0.3741 0.6694 1
O O11 1 0.4239 0.9079 0.9159 1
O O12 1 0.4266 0.7286 0.6450 1
O O13 1 0.5644 0.1064 0.4280 1
O O14 1 0.5780 0.6341 0.1826 1
O O15 1 0.5897 0.2728 0.1494 1
O O16 1 0.7194 0.4900 0.8623 1
O O17 1 0.8469 0.4525 0.5583 1
O O18 1 0.8683 0.9174 0.1906 1
O O19 1 0.9664 0.8386 0.8173 1
]
|
1.077
|
0.01
|
0.3285
|
0.0152
|
MP
|
V2OF5
|
data_[V6O3F15]
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 [P1]
_cell_length_a [4.6393]
_cell_length_b [8.4775]
_cell_length_c [8.5440]
_cell_angle_alpha [60.7560]
_cell_angle_beta [89.6745]
_cell_angle_gamma [89.4372]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V2OF5]
_chemical_formula_sum '[V6 O3 F15]'
_cell_volume [293.1926]
_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
[
V V0 1 0.0049 0.3274 0.0059 1
V V1 1 0.0050 0.6625 0.3379 1
V V2 1 0.4789 0.3528 0.6574 1
V V3 1 0.4795 0.0170 0.3277 1
V V4 1 0.5222 0.6751 0.9839 1
V V5 1 0.9937 0.9959 0.6735 1
O O6 1 0.2624 0.5352 0.5511 1
O O7 1 0.2655 0.1996 0.2196 1
O O8 1 0.7331 0.7814 0.8015 1
F F9 1 0.2442 0.5480 0.9081 1
F F10 1 0.2443 0.8856 0.8832 1
F F11 1 0.2479 0.8982 0.5515 1
F F12 1 0.2551 0.8786 0.2404 1
F F13 1 0.2556 0.2328 0.8843 1
F F14 1 0.2566 0.5817 0.2034 1
F F15 1 0.2656 0.2111 0.5712 1
F F16 1 0.7416 0.7616 0.1210 1
F F17 1 0.7453 0.1292 0.7527 1
F F18 1 0.7465 0.4280 0.7849 1
F F19 1 0.7476 0.7950 0.4196 1
F F20 1 0.7492 0.4467 0.1028 1
F F21 1 0.7538 0.1159 0.1180 1
F F22 1 0.7547 0.4487 0.4509 1
F F23 1 0.7572 0.0915 0.4524 1
]
|
1.619
|
0.044
|
0.4095
|
0.0492
|
MP
|
Mn4(PO4)3
|
data_[Mn16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.7078]
_cell_length_b [8.5230]
_cell_length_c [9.8727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Mn4(PO4)3]
_chemical_formula_sum '[Mn16 P12 O48]'
_cell_volume [1072.3355]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1150 0.5791 0.9602 1
Mn Mn1 4 0.2136 0.0195 0.9651 1
Mn Mn2 4 0.3847 0.3465 0.4681 1
Mn Mn3 4 0.4595 0.2517 0.1317 1
P P4 4 0.0103 0.0896 0.3507 1
P P5 4 0.2095 0.3823 0.8446 1
P P6 4 0.3760 0.0452 0.3423 1
O O7 4 0.0521 0.0687 0.8201 1
O O8 4 0.0934 0.3825 0.8129 1
O O9 4 0.1174 0.1822 0.4419 1
O O10 4 0.2135 0.3945 0.6951 1
O O11 4 0.2511 0.5384 0.9418 1
O O12 4 0.2731 0.7588 0.4523 1
O O13 4 0.2946 0.0347 0.6941 1
O O14 4 0.3268 0.1011 0.4423 1
O O15 4 0.4136 0.2047 0.3075 1
O O16 4 0.4369 0.3261 0.7006 1
O O17 4 0.4644 0.4368 0.9622 1
O O18 4 0.4719 0.0649 0.9495 1
]
|
0.024
|
0.064
|
0.0212
|
0.0659
|
MP
|
Tl2(ReSe2)3
|
data_[Tl16Re24Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.5924]
_cell_length_b [10.1097]
_cell_length_c [12.4944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5697]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2(ReSe2)3]
_chemical_formula_sum '[Tl16 Re24 Se48]'
_cell_volume [2222.0601]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.1034 0.2478 0.9856 1
Tl Tl1 4 0.0000 0.2155 0.2500 1
Tl Tl2 4 0.0000 0.4122 0.7500 1
Re Re3 8 0.1610 0.1530 0.5249 1
Re Re4 8 0.2065 0.3211 0.3732 1
Re Re5 8 0.2100 0.3924 0.5800 1
Se Se6 8 0.0375 0.0268 0.5803 1
Se Se7 8 0.0838 0.3625 0.4778 1
Se Se8 8 0.1445 0.4140 0.1929 1
Se Se9 8 0.1613 0.0868 0.3293 1
Se Se10 8 0.1694 0.2252 0.7200 1
Se Se11 8 0.2447 0.0473 0.0681 1
]
|
1.135
|
0.0
|
0.3384
|
0.0
|
MP
|
Li4Co(PO4)2
|
data_[Li4Co1P2O8]
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
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 [4.8350]
_cell_length_b [5.3268]
_cell_length_c [6.2194]
_cell_angle_alpha [96.2166]
_cell_angle_beta [94.2758]
_cell_angle_gamma [99.3696]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Co(PO4)2]
_chemical_formula_sum '[Li4 Co1 P2 O8]'
_cell_volume [156.4195]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1734 0.2903 0.5254 1
Li Li1 2 0.2614 0.5622 0.1858 1
Co Co2 1 0.0000 0.0000 0.0000 1
P P3 2 0.3550 0.8175 0.7276 1
O O4 2 0.1955 0.6782 0.9043 1
O O5 2 0.2427 0.6753 0.5002 1
O O6 2 0.2834 0.0936 0.7543 1
O O7 2 0.3234 0.1901 0.2384 1
]
|
2.861
|
0.061
|
0.537
|
0.0635
|
MP
|
TmGaO3
|
data_[Tm2Ga2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4945]
_cell_length_b [3.4945]
_cell_length_c [11.7039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TmGaO3]
_chemical_formula_sum '[Tm2 Ga2 O6]'
_cell_volume [123.7730]
_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
[
Tm Tm0 2 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.0860 1
O O3 2 0.0000 0.0000 0.2500 1
]
|
2.467
|
0.028
|
0.5025
|
0.0345
|
MP
|
Y2Te3
|
data_[Y32Te48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.7379]
_cell_length_b [12.3281]
_cell_length_c [26.3233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Y2Te3]
_chemical_formula_sum '[Y32 Te48]'
_cell_volume [2835.5884]
_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
[
Y Y0 16 0.0000 0.0000 0.0828 1
Y Y1 16 0.0000 0.0000 0.2501 1
Te Te2 32 0.0004 0.2506 0.0829 1
Te Te3 16 0.0030 0.2500 0.7500 1
]
|
0.559
|
0.0
|
0.2205
|
0.0
|
MP
|
KSrI3
|
data_[K4Sr4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.7880]
_cell_length_b [15.6301]
_cell_length_c [12.1720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KSrI3]
_chemical_formula_sum '[K4 Sr4 I12]'
_cell_volume [910.9085]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2469 0.2500 1
Sr Sr1 4 0.0000 0.0000 0.0000 1
I I2 8 0.0000 0.3603 0.5589 1
I I3 4 0.0000 0.0822 0.7500 1
]
|
3.999
|
0.0
|
0.6177
|
0.0
|
MP
|
Ba2HoSbO6
|
data_[Ba8Ho4Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ho 1.2300 1.7500 1.0410
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5044]
_cell_length_b [8.5044]
_cell_length_c [8.5044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2HoSbO6]
_chemical_formula_sum '[Ba8 Ho4 Sb4 O24]'
_cell_volume [615.0736]
_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
Ho Ho1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2625 1
]
|
3.416
|
0.0
|
0.5793
|
0.0
|
MP
|
K2CoH4(I2O7)2
|
data_[K4Co2H8I8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.8777]
_cell_length_b [8.0577]
_cell_length_c [8.3261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K2CoH4(I2O7)2]
_chemical_formula_sum '[K4 Co2 H8 I8 O28]'
_cell_volume [752.0131]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.1295 0.5000 1
K K1 2 0.0000 0.6532 0.5000 1
Co Co2 2 0.0000 0.5769 0.0000 1
H H3 4 0.0481 0.2531 0.1292 1
H H4 4 0.0498 0.9019 0.9756 1
I I5 4 0.2230 0.4072 0.9854 1
I I6 4 0.2346 0.4007 0.4794 1
O O7 4 0.1206 0.5592 0.3215 1
O O8 4 0.1325 0.0016 0.9159 1
O O9 4 0.1403 0.2142 0.3666 1
O O10 4 0.1432 0.5962 0.9762 1
O O11 4 0.1569 0.3950 0.7190 1
O O12 4 0.1821 0.8885 0.6283 1
O O13 2 0.0000 0.3184 0.0000 1
O O14 2 0.0000 0.8333 0.0000 1
]
|
2.537
|
0.0
|
0.509
|
0.0
|
MP
|
Te6MoW3Se2
|
data_[Te6Mo1W3Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4977]
_cell_length_b [3.4977]
_cell_length_c [39.6527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te6MoW3Se2]
_chemical_formula_sum '[Te6 Mo1 W3 Se2]'
_cell_volume [420.1038]
_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
[
Te Te0 1 0.0000 0.0000 0.6111 1
Te Te1 1 0.0000 0.0000 0.7040 1
Te Te2 1 0.3333 0.6667 0.0477 1
Te Te3 1 0.3333 0.6667 0.1401 1
Te Te4 1 0.3333 0.6667 0.4232 1
Te Te5 1 0.3333 0.6667 0.5161 1
Mo Mo6 1 0.0000 0.0000 0.0939 1
W W7 1 0.0000 0.0000 0.4696 1
W W8 1 0.3333 0.6667 0.2818 1
W W9 1 0.3333 0.6667 0.6576 1
Se Se10 1 0.0000 0.0000 0.2409 1
Se Se11 1 0.0000 0.0000 0.3227 1
]
|
0.548
|
0.06
|
0.2177
|
0.0626
|
MP
|
KUP3O11
|
data_[K8U8P24O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
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 [15.0926]
_cell_length_b [8.7018]
_cell_length_c [20.2364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.5912]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KUP3O11]
_chemical_formula_sum '[K8 U8 P24 O88]'
_cell_volume [1987.6963]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0396 0.5902 0.7797 1
K K1 4 0.4994 0.6531 0.2751 1
U U2 4 0.2404 0.1694 0.2587 1
U U3 4 0.2718 0.6107 0.5146 1
P P4 4 0.1226 0.6772 0.6028 1
P P5 4 0.1417 0.2275 0.0390 1
P P6 4 0.2001 0.6009 0.2388 1
P P7 4 0.2782 0.0354 0.5404 1
P P8 4 0.3596 0.7000 0.8929 1
P P9 4 0.3824 0.2467 0.9910 1
O O10 4 0.0155 0.1790 0.9465 1
O O11 4 0.1050 0.6489 0.2381 1
O O12 4 0.1060 0.1773 0.2417 1
O O13 4 0.1338 0.2445 0.1086 1
O O14 4 0.1381 0.6674 0.5371 1
O O15 4 0.1461 0.5616 0.4016 1
O O16 4 0.1577 0.1070 0.5123 1
O O17 4 0.1717 0.6566 0.1493 1
O O18 4 0.1775 0.5573 0.6736 1
O O19 4 0.2340 0.1195 0.0575 1
O O20 4 0.2346 0.0649 0.7486 1
O O21 4 0.2386 0.6208 0.9963 1
O O22 4 0.2903 0.1388 0.4794 1
O O23 4 0.2906 0.5525 0.8542 1
O O24 4 0.3251 0.6907 0.3139 1
O O25 4 0.3495 0.2366 0.9032 1
O O26 4 0.3561 0.7108 0.4546 1
O O27 4 0.3753 0.1566 0.2779 1
O O28 4 0.3818 0.0551 0.6361 1
O O29 4 0.3921 0.0980 0.0338 1
O O30 4 0.3959 0.6457 0.6311 1
O O31 4 0.4946 0.6600 0.9398 1
]
|
2.323
|
0.0
|
0.4887
|
0.0
|
MP
|
Li3MnV(PO4)3
|
data_[Li24Mn8V8P24O96]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.9168]
_cell_length_b [11.9168]
_cell_length_c [11.6182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Li3MnV(PO4)3]
_chemical_formula_sum '[Li24 Mn8 V8 P24 O96]'
_cell_volume [1649.8952]
_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 16 0.1277 0.2467 0.8791 1
Li Li1 8 0.0000 0.0000 0.2503 1
Mn Mn2 8 0.0000 0.2500 0.1250 1
V V3 8 0.0000 0.2500 0.6250 1
P P4 16 0.1253 0.2473 0.3718 1
P P5 4 0.0000 0.0000 0.0000 1
P P6 4 0.0000 0.0000 0.5000 1
O O7 16 0.0403 0.1996 0.2797 1
O O8 16 0.0436 0.7961 0.7866 1
O O9 16 0.0469 0.4088 0.1665 1
O O10 16 0.0473 0.0903 0.5841 1
O O11 16 0.1550 0.7957 0.5772 1
O O12 16 0.1660 0.7077 0.1786 1
]
|
0.489
|
0.072
|
0.2021
|
0.0722
|
MP
|
KAgTeS3
|
data_[K4Ag4Te4S12]
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
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3825]
_cell_length_b [16.4801]
_cell_length_c [8.6593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.7212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAgTeS3]
_chemical_formula_sum '[K4 Ag4 Te4 S12]'
_cell_volume [679.8351]
_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 0.2456 0.6029 0.2255 1
Ag Ag1 4 0.2765 0.2425 0.7944 1
Te Te2 4 0.2424 0.5888 0.7277 1
S S3 4 0.1509 0.0965 0.7933 1
S S4 4 0.2170 0.7136 0.5769 1
S S5 4 0.3696 0.1109 0.4129 1
]
|
1.684
|
0.04
|
0.4179
|
0.0456
|
MP
|
Li2CdAg
|
data_[Li4Cd2Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.9278]
_cell_length_b [11.2299]
_cell_length_c [15.8637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2CdAg]
_chemical_formula_sum '[Li4 Cd2 Ag2]'
_cell_volume [1946.7653]
_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 0.2361 0.0000 0.0000 1
Cd Cd1 2 0.0000 0.5000 0.5000 1
Ag Ag2 2 0.0000 0.0000 0.0000 1
]
|
0.419
|
1.009
|
0.1823
|
0.4565
|
MP
|
LiNiPO4
|
data_[Li12Ni12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4140]
_cell_length_b [7.3750]
_cell_length_c [16.8224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li12 Ni12 P12 O48]'
_cell_volume [906.4242]
_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
[
Li Li0 4 0.0152 0.1697 0.4171 1
Li Li1 4 0.3174 0.1755 0.2410 1
Li Li2 4 0.3358 0.6644 0.4061 1
Ni Ni3 4 0.0017 0.5842 0.7481 1
Ni Ni4 4 0.3191 0.0501 0.0768 1
Ni Ni5 4 0.3426 0.0467 0.5863 1
P P6 4 0.0375 0.7378 0.9291 1
P P7 4 0.3194 0.7353 0.7287 1
P P8 4 0.3625 0.2424 0.9121 1
O O9 4 0.0698 0.2284 0.6783 1
O O10 4 0.1116 0.2397 0.0417 1
O O11 4 0.1427 0.5583 0.9648 1
O O12 4 0.1481 0.2333 0.8583 1
O O13 4 0.1740 0.6029 0.4603 1
O O14 4 0.2056 0.7500 0.2799 1
O O15 4 0.2605 0.6071 0.1602 1
O O16 4 0.2681 0.5543 0.6753 1
O O17 4 0.4179 0.2388 0.5155 1
O O18 4 0.4221 0.0966 0.3748 1
O O19 4 0.4375 0.0645 0.8949 1
O O20 4 0.4744 0.2397 0.6953 1
]
|
3.117
|
0.06
|
0.5573
|
0.0626
|
MP
|
Mg2In3MoS8
|
data_[Mg6In9Mo3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.6246]
_cell_length_b [7.6246]
_cell_length_c [18.7356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg2In3MoS8]
_chemical_formula_sum '[Mg6 In9 Mo3 S24]'
_cell_volume [943.2693]
_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
[
Mg Mg0 6 0.0000 0.0000 0.1252 1
In In1 9 0.0000 0.5000 0.0000 1
Mo Mo2 3 -0.0000 -0.0000 0.5000 1
S S3 18 0.0284 0.5142 0.2479 1
S S4 6 0.0000 0.0000 0.7434 1
]
|
0.656
|
0.115
|
0.2442
|
0.1033
|
MP
|
Cu(SbO2)2
|
data_[Cu4Sb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2bc]
_cell_length_a [8.9456]
_cell_length_b [8.9456]
_cell_length_c [5.8925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [106]
_chemical_formula_structural [Cu(SbO2)2]
_chemical_formula_sum '[Cu4 Sb8 O16]'
_cell_volume [471.5449]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.5000 0.2677 1
Sb Sb1 8 0.1531 0.1896 0.0067 1
O O2 8 0.0899 0.3794 0.5187 1
O O3 8 0.1844 0.7091 0.7747 1
]
|
0.481
|
0.097
|
0.1999
|
0.0907
|
MP
|
Sr2SmTaO6
|
data_[Sr4Sm2Ta2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sm 1.1700 1.8500 1.2290
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8842]
_cell_length_b [6.0244]
_cell_length_c [10.2406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2SmTaO6]
_chemical_formula_sum '[Sr4 Sm2 Ta2 O12]'
_cell_volume [297.9398]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2420 0.0426 0.7526 1
Sm Sm1 2 0.5000 0.0000 0.5000 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1352 0.2267 0.4476 1
O O4 4 0.2321 0.6896 0.4569 1
O O5 4 0.3195 0.0325 0.2307 1
]
|
3.772
|
0.0
|
0.6034
|
0.0
|
MP
|
CsSb2F7
|
data_[Cs4Sb8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.8500]
_cell_length_b [6.9313]
_cell_length_c [5.7410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6406]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsSb2F7]
_chemical_formula_sum '[Cs4 Sb8 F28]'
_cell_volume [789.5500]
_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 0.2500 0.2500 0.5000 1
Sb Sb1 8 0.0830 0.2313 0.9595 1
F F2 8 0.0797 0.3872 0.6701 1
F F3 8 0.1320 0.0200 0.7994 1
F F4 8 0.1778 0.3330 0.0067 1
F F5 4 0.0000 0.0808 0.7500 1
]
|
4.303
|
0.0
|
0.6358
|
0.0
|
MP
|
SrCu(SeO3)2
|
data_[Sr4Cu4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.1631]
_cell_length_b [5.2276]
_cell_length_c [15.0978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrCu(SeO3)2]
_chemical_formula_sum '[Sr4 Cu4 Se8 O24]'
_cell_volume [644.1831]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0597 0.2500 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
Se Se2 8 0.1430 0.4998 0.0936 1
O O3 8 0.0265 0.2919 0.4182 1
O O4 8 0.0443 0.2047 0.6057 1
O O5 8 0.1970 0.4388 0.2005 1
]
|
0.713
|
0.0
|
0.2572
|
0.0
|
MP
|
V3Ni(PO4)4
|
data_[V3Ni1P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8548]
_cell_length_b [5.8679]
_cell_length_c [10.0190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [V3Ni(PO4)4]
_chemical_formula_sum '[V3 Ni1 P4 O16]'
_cell_volume [285.4090]
_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
[
V V0 1 0.0213 0.5000 0.7295 1
V V1 1 0.4593 0.5000 0.2228 1
V V2 1 0.5163 0.0000 0.7718 1
Ni Ni3 1 0.9585 0.0000 0.2757 1
P P4 1 0.0823 0.0000 0.5944 1
P P5 1 0.4368 0.0000 0.0960 1
P P6 1 0.5878 0.5000 0.9068 1
P P7 1 0.9007 0.5000 0.3994 1
O O8 2 0.2313 0.2042 0.6722 1
O O9 2 0.2954 0.2097 0.1731 1
O O10 2 0.7351 0.2959 0.8331 1
O O11 2 0.7462 0.3004 0.3248 1
O O12 1 0.1519 0.0000 0.4483 1
O O13 1 0.2133 0.5000 0.3744 1
O O14 1 0.2776 0.5000 0.8852 1
O O15 1 0.3433 0.0000 0.9512 1
O O16 1 0.6645 0.5000 0.0564 1
O O17 1 0.7455 0.0000 0.1100 1
O O18 1 0.7747 0.0000 0.6228 1
O O19 1 0.8501 0.5000 0.5491 1
]
|
0.826
|
0.038
|
0.2813
|
0.0438
|
MP
|
Rb5Au3O2
|
data_[Rb10Au6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.5288]
_cell_length_b [14.5822]
_cell_length_c [5.7954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Rb5Au3O2]
_chemical_formula_sum '[Rb10 Au6 O4]'
_cell_volume [636.2533]
_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 0.1141 0.2354 0.0000 1
Rb Rb1 4 0.1713 0.8969 0.5000 1
Rb Rb2 2 0.0000 0.5000 0.0000 1
Au Au3 4 0.1475 0.6444 0.5000 1
Au Au4 2 0.0000 0.0000 0.0000 1
O O5 4 0.1730 0.8915 0.0000 1
]
|
0.808
|
0.0
|
0.2776
|
0.0
|
MP
|
Li2MnP2O7
|
data_[Li16Mn8P16O56]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.3422]
_cell_length_b [12.7352]
_cell_length_c [11.6382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2MnP2O7]
_chemical_formula_sum '[Li16 Mn8 P16 O56]'
_cell_volume [1087.6412]
_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 0.0273 0.2809 0.5087 1
Li Li1 4 0.0000 0.2712 0.7500 1
Li Li2 4 0.0000 0.2893 0.2500 1
Mn Mn3 8 0.1758 0.4982 0.1192 1
P P4 8 0.1713 0.0998 0.6217 1
P P5 8 0.2145 0.8792 0.6352 1
O O6 8 0.0118 0.8257 0.1281 1
O O7 8 0.0795 0.9821 0.6233 1
O O8 8 0.0946 0.2161 0.1168 1
O O9 8 0.1378 0.4003 0.9552 1
O O10 8 0.1895 0.3995 0.2755 1
O O11 8 0.1986 0.3785 0.7426 1
O O12 8 0.2318 0.3857 0.4929 1
]
|
3.267
|
0.062
|
0.5686
|
0.0643
|
MP
|
HF
|
data_[H4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.3375]
_cell_length_b [4.4640]
_cell_length_c [5.1810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [HF]
_chemical_formula_sum '[H4 F4]'
_cell_volume [77.1897]
_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 0.0000 0.4478 0.4558 1
F F1 4 0.0000 0.2531 0.3822 1
]
|
6.884
|
0.031
|
0.754
|
0.0374
|
MP
|
CaCO3
|
data_[Ca12C12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5033]
_cell_length_b [7.2945]
_cell_length_c [9.4514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaCO3]
_chemical_formula_sum '[Ca12 C12 O36]'
_cell_volume [778.6305]
_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
[
Ca Ca0 8 0.0757 0.2746 0.0009 1
Ca Ca1 4 0.2500 0.2500 0.5000 1
C C2 8 0.1881 0.3939 0.7651 1
C C3 4 0.0000 0.0503 0.2500 1
O O4 8 0.0450 0.1373 0.3833 1
O O5 8 0.0990 0.4435 0.6373 1
O O6 8 0.1970 0.4390 0.9027 1
O O7 8 0.2288 0.2039 0.2447 1
O O8 4 0.0000 0.1273 0.7500 1
]
|
4.922
|
0.007
|
0.6692
|
0.0115
|
MP
|
NaGd3Ti2(SbO7)2
|
data_[Na2Gd6Ti4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.3568]
_cell_length_b [7.3240]
_cell_length_c [12.6780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0541]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NaGd3Ti2(SbO7)2]
_chemical_formula_sum '[Na2 Gd6 Ti4 Sb4 O28]'
_cell_volume [559.1994]
_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 0.5000 0.5000 0.0000 1
Gd Gd1 2 0.0000 0.2670 0.7500 1
Gd Gd2 2 0.5000 0.0000 0.0000 1
Gd Gd3 2 0.5000 0.2547 0.7500 1
Ti Ti4 2 0.0000 0.0000 0.0000 1
Ti Ti5 2 0.0000 0.2392 0.2500 1
Sb Sb6 2 0.0000 0.5000 0.0000 1
Sb Sb7 2 0.5000 0.2459 0.2500 1
O O8 4 0.0572 0.4497 0.3678 1
O O9 4 0.0733 0.0535 0.3777 1
O O10 4 0.0766 0.2493 0.5769 1
O O11 4 0.3217 0.2323 0.3223 1
O O12 4 0.3238 0.0455 0.1226 1
O O13 4 0.3294 0.4552 0.1286 1
O O14 4 0.3673 0.2398 0.8688 1
]
|
2.156
|
0.0
|
0.4719
|
0.0
|
MP
|
Os2Pt(CO)9
|
data_[Os16Pt8C72O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [17.9637]
_cell_length_b [15.7246]
_cell_length_c [10.4876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Os2Pt(CO)9]
_chemical_formula_sum '[Os16 Pt8 C72 O72]'
_cell_volume [2962.4650]
_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 0.0750 0.6184 0.1339 1
Os Os1 4 0.1221 0.0308 0.2690 1
Os Os2 4 0.2171 0.1831 0.2373 1
Os Os3 4 0.2277 0.6819 0.1798 1
Pt Pt4 4 0.1693 0.6377 0.9336 1
Pt Pt5 4 0.1866 0.0981 0.4780 1
C C6 4 0.0143 0.4209 0.5552 1
C C7 4 0.0386 0.6189 0.3059 1
C C8 4 0.0424 0.1164 0.2742 1
C C9 4 0.0522 0.7386 0.1048 1
C C10 4 0.0642 0.9394 0.3370 1
C C11 4 0.0922 0.6164 0.8213 1
C C12 4 0.1044 0.0060 0.0925 1
C C13 4 0.1114 0.5004 0.1325 1
C C14 4 0.1214 0.0348 0.5761 1
C C15 4 0.1536 0.2463 0.3568 1
C C16 4 0.1564 0.2131 0.0936 1
C C17 4 0.1697 0.2138 0.6955 1
C C18 4 0.1881 0.7306 0.3328 1
C C19 4 0.2101 0.7815 0.0716 1
C C20 4 0.2120 0.7746 0.7264 1
C C21 4 0.2144 0.9659 0.2864 1
C C22 4 0.2218 0.6051 0.6355 1
C C23 4 0.2456 0.5706 0.2591 1
O O24 4 0.0037 0.8321 0.7746 1
O O25 4 0.0177 0.6219 0.4106 1
O O26 4 0.0304 0.8821 0.3763 1
O O27 4 0.0372 0.8090 0.0849 1
O O28 4 0.0417 0.6032 0.7545 1
O O29 4 0.0673 0.4474 0.5064 1
O O30 4 0.0805 0.9943 0.6372 1
O O31 4 0.0938 0.9936 0.9849 1
O O32 4 0.1088 0.2368 0.7111 1
O O33 4 0.1143 0.2901 0.4153 1
O O34 4 0.1194 0.2325 0.0076 1
O O35 4 0.1271 0.4290 0.1263 1
O O36 4 0.1649 0.7612 0.4257 1
O O37 4 0.1710 0.8310 0.7132 1
O O38 4 0.1874 0.5620 0.5677 1
O O39 4 0.2052 0.8451 0.0155 1
O O40 4 0.2320 0.4246 0.7943 1
O O41 4 0.2401 0.0075 0.8109 1
]
|
1.903
|
0.22
|
0.4442
|
0.1673
|
MP
|
CsU(PO4)2
|
data_[Cs2U2P4O16]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3847]
_cell_length_b [5.6443]
_cell_length_c [9.1396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsU(PO4)2]
_chemical_formula_sum '[Cs2 U2 P4 O16]'
_cell_volume [398.6496]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0028 0.7500 0.7490 1
U U1 2 0.4829 0.2500 0.7224 1
P P2 2 0.2859 0.2500 0.0172 1
P P3 2 0.3427 0.7500 0.5162 1
O O4 4 0.2890 0.5288 0.5903 1
O O5 4 0.3791 0.0259 0.1167 1
O O6 2 0.0954 0.2500 0.9738 1
O O7 2 0.2590 0.7500 0.3330 1
O O8 2 0.3299 0.2500 0.8646 1
O O9 2 0.4607 0.2500 0.4447 1
]
|
0.602
|
0.024
|
0.2312
|
0.0305
|
MP
|
Li5FeOF5
|
data_[Li15Fe3O3F15]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_1]
_cell_length_a [5.1472]
_cell_length_b [5.1472]
_cell_length_c [14.5108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [Li5FeOF5]
_chemical_formula_sum '[Li15 Fe3 O3 F15]'
_cell_volume [332.9400]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0900 0.2259 0.1612 1
Li Li1 3 0.0967 0.8750 0.3383 1
Li Li2 3 0.0967 0.5419 0.0046 1
Li Li3 3 0.0989 0.5570 0.4971 1
Li Li4 3 0.4596 0.2435 0.4951 1
Fe Fe5 3 0.4668 0.2228 0.0048 1
O O6 3 0.4510 0.2290 0.7483 1
F F7 3 0.0928 0.8687 0.5874 1
F F8 3 0.0945 0.8816 0.0846 1
F F9 3 0.1250 0.5599 0.7511 1
F F10 3 0.1252 0.5692 0.2472 1
F F11 3 0.4272 0.2205 0.2471 1
]
|
4.495
|
0.1
|
0.6466
|
0.0929
|
MP
|
Na2Mo(H2O3)4
|
data_[Na8Mo4H32O48]
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
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 [9.1701]
_cell_length_b [8.7349]
_cell_length_c [12.5623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6932]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Mo(H2O3)4]
_chemical_formula_sum '[Na8 Mo4 H32 O48]'
_cell_volume [1004.1452]
_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 0.1898 0.1517 0.5159 1
Na Na1 4 0.3328 0.1859 0.7821 1
Mo Mo2 4 0.2376 0.7312 0.1274 1
H H3 4 0.0147 0.2223 0.7006 1
H H4 4 0.0803 0.0862 0.8950 1
H H5 4 0.1104 0.1349 0.1759 1
H H6 4 0.2176 0.0119 0.9597 1
H H7 4 0.2882 0.5154 0.8297 1
H H8 4 0.3949 0.0929 0.1216 1
H H9 4 0.4392 0.0510 0.3791 1
H H10 4 0.4978 0.2082 0.0738 1
O O11 4 0.0571 0.6085 0.1141 1
O O12 4 0.1023 0.6603 0.0083 1
O O13 4 0.1133 0.2471 0.1820 1
O O14 4 0.1177 0.5788 0.6530 1
O O15 4 0.1637 0.6559 0.7545 1
O O16 4 0.1820 0.1049 0.9229 1
O O17 4 0.3329 0.0714 0.3698 1
O O18 4 0.3368 0.5809 0.2262 1
O O19 4 0.3495 0.6558 0.5196 1
O O20 4 0.3641 0.5464 0.1133 1
O O21 4 0.4072 0.2037 0.1117 1
O O22 4 0.4126 0.6288 0.6294 1
]
|
1.942
|
0.017
|
0.4487
|
0.0232
|
MP
|
Li2Mn4OF8
|
data_[Li8Mn16O4F32]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.4834]
_cell_length_b [5.3693]
_cell_length_c [14.6895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Mn4OF8]
_chemical_formula_sum '[Li8 Mn16 O4 F32]'
_cell_volume [747.9012]
_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 0.0045 0.0039 0.8442 1
Li Li1 4 0.4900 0.4762 0.6340 1
Mn Mn2 4 0.1712 0.4997 0.3149 1
Mn Mn3 4 0.1736 0.4815 0.5328 1
Mn Mn4 4 0.3309 0.0136 0.6833 1
Mn Mn5 4 0.3400 0.0157 0.4801 1
O O6 4 0.3344 0.2801 0.5820 1
F F7 4 0.0258 0.3433 0.9163 1
F F8 4 0.1512 0.1496 0.7540 1
F F9 4 0.1603 0.1943 0.4127 1
F F10 4 0.1720 0.1606 0.0839 1
F F11 4 0.3198 0.3410 0.9159 1
F F12 4 0.3446 0.3352 0.2546 1
F F13 4 0.4833 0.1808 0.0826 1
F F14 4 0.4989 0.1980 0.7520 1
]
|
2.246
|
0.08
|
0.4811
|
0.0783
|
MP
|
AlP2H18(C2Cl)3
|
data_[Al4P8H72C24Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4832]
_cell_length_b [11.2251]
_cell_length_c [14.3312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlP2H18(C2Cl)3]
_chemical_formula_sum '[Al4 P8 H72 C24 Cl12]'
_cell_volume [1686.4216]
_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 0.2154 0.2500 0.9786 1
P P1 4 0.0219 0.2500 0.8723 1
P P2 4 0.0970 0.7500 0.5911 1
H H3 8 0.0101 0.6274 0.7170 1
H H4 8 0.0287 0.5389 0.1223 1
H H5 8 0.0743 0.1703 0.5042 1
H H6 8 0.0847 0.5400 0.6282 1
H H7 8 0.1146 0.1705 0.7304 1
H H8 8 0.1275 0.6218 0.0452 1
H H9 8 0.1590 0.6229 0.1682 1
H H10 8 0.1805 0.6183 0.7110 1
H H11 4 0.0298 0.7500 0.2941 1
H H12 4 0.1359 0.2500 0.4061 1
C C13 8 0.0838 0.6215 0.1148 1
C C14 8 0.0922 0.6217 0.6697 1
C C15 4 0.0583 0.2500 0.7474 1
C C16 4 0.0624 0.2500 0.4608 1
Cl Cl17 8 0.2188 0.5818 0.4159 1
Cl Cl18 4 0.0875 0.2500 0.1004 1
]
|
4.835
|
0.009
|
0.6647
|
0.014
|
MP
|
K14ZnGe16
|
data_[K28Zn2Ge32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [20.5033]
_cell_length_b [7.1195]
_cell_length_c [14.2953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [K14ZnGe16]
_chemical_formula_sum '[K28 Zn2 Ge32]'
_cell_volume [2086.7302]
_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 0.0906 0.5419 0.3921 1
K K1 4 0.1164 0.9848 0.8669 1
K K2 4 0.1452 0.5706 0.1329 1
K K3 4 0.1550 0.3071 0.6362 1
K K4 4 0.1567 0.0478 0.3130 1
K K5 4 0.2498 0.1478 0.0436 1
K K6 2 0.0000 0.4538 0.9999 1
K K7 2 0.0000 0.5877 0.7157 1
Zn Zn8 2 0.0000 0.0303 0.3873 1
Ge Ge9 4 0.0641 0.0346 0.1058 1
Ge Ge10 4 0.0654 0.9294 0.5403 1
Ge Ge11 4 0.1397 0.4846 0.8731 1
Ge Ge12 4 0.2168 0.6688 0.7627 1
Ge Ge13 4 0.2438 0.6456 0.9390 1
Ge Ge14 4 0.2471 0.6510 0.3314 1
Ge Ge15 2 0.0000 0.0621 0.6780 1
Ge Ge16 2 0.0000 0.2295 0.2277 1
Ge Ge17 2 0.0000 0.2568 0.5313 1
Ge Ge18 2 0.0000 0.8408 0.2274 1
]
|
0.892
|
0.0
|
0.2945
|
0.0
|
MP
|
Na4Cu2S3
|
data_[Na64Cu32S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [9.5212]
_cell_length_b [9.5212]
_cell_length_c [36.5464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Na4Cu2S3]
_chemical_formula_sum '[Na64 Cu32 S48]'
_cell_volume [3313.0655]
_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
[
Na Na0 16 0.2051 0.2535 0.8358 1
Na Na1 16 0.2442 0.2510 0.9932 1
Na Na2 8 0.0000 0.0000 0.0919 1
Na Na3 8 0.0000 0.0000 0.2419 1
Na Na4 8 0.0000 0.0000 0.3369 1
Na Na5 4 0.0000 0.0000 0.0000 1
Na Na6 4 0.0000 0.0000 0.5000 1
Cu Cu7 16 0.1064 0.3487 0.6709 1
Cu Cu8 16 0.1179 0.1567 0.1688 1
S S9 16 0.0133 0.2365 0.0424 1
S S10 16 0.0168 0.2622 0.5389 1
S S11 16 0.0543 0.7426 0.8695 1
]
|
2.085
|
0.0
|
0.4644
|
0.0
|
MP
|
LiMnAlO4
|
data_[Li4Mn4Al4O16]
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
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3544]
_cell_length_b [2.8713]
_cell_length_c [10.0869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMnAlO4]
_chemical_formula_sum '[Li4 Mn4 Al4 O16]'
_cell_volume [270.9303]
_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 0.0744 0.2500 0.1231 1
Mn Mn1 4 0.2271 0.7500 0.8477 1
Al Al2 4 0.0033 0.2500 0.6264 1
O O3 4 0.0850 0.7500 0.7144 1
O O4 4 0.1035 0.2500 0.4627 1
O O5 4 0.1314 0.2500 0.9357 1
O O6 4 0.1633 0.7500 0.2579 1
]
|
1.759
|
0.034
|
0.4272
|
0.0402
|
MP
|
Rb2ZnH12(SO7)2
|
data_[Rb4Zn2H24S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3242]
_cell_length_b [12.6151]
_cell_length_c [9.2265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2ZnH12(SO7)2]
_chemical_formula_sum '[Rb4 Zn2 H24 S4 O28]'
_cell_volume [709.2891]
_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 0.3480 0.6484 0.1307 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0070 0.1869 0.1490 1
H H3 4 0.0724 0.0993 0.2764 1
H H4 4 0.0872 0.6288 0.7433 1
H H5 4 0.3197 0.5956 0.7150 1
H H6 4 0.3202 0.1428 0.0272 1
H H7 4 0.3363 0.0611 0.9006 1
S S8 4 0.2680 0.1415 0.5978 1
O O9 4 0.0257 0.6130 0.3262 1
O O10 4 0.0559 0.1776 0.6255 1
O O11 4 0.1648 0.6148 0.6649 1
O O12 4 0.2250 0.0777 0.4574 1
O O13 4 0.2982 0.0666 0.9981 1
O O14 4 0.3920 0.0738 0.7264 1
O O15 4 0.4065 0.2356 0.5872 1
]
|
5.047
|
0.0
|
0.6755
|
0.0
|
MP
|
Mg30NbBiO32
|
data_[Mg30Nb1Bi1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [P4/mmm]
_cell_length_a [8.6685]
_cell_length_b [8.6685]
_cell_length_c [8.6630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30NbBiO32]
_chemical_formula_sum '[Mg30 Nb1 Bi1 O32]'
_cell_volume [650.9606]
_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
[
Mg Mg0 8 0.0000 0.2510 0.2524 1
Mg Mg1 8 0.2433 0.5000 0.2568 1
Mg Mg2 4 0.2449 0.2449 0.0000 1
Mg Mg3 4 0.2493 0.2493 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Nb Nb8 1 0.0000 0.0000 0.0000 1
Bi Bi9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2509 0.2509 0.2489 1
O O11 4 0.0000 0.2513 0.5000 1
O O12 4 0.0000 0.2603 0.0000 1
O O13 4 0.0000 0.5000 0.2539 1
O O14 4 0.2319 0.5000 0.0000 1
O O15 4 0.2477 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2621 1
O O17 2 0.5000 0.5000 0.2693 1
]
|
0.08
|
0.156
|
0.0543
|
0.1299
|
MP
|
Li2Cr3O6
|
data_[Li16Cr24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.6447]
_cell_length_b [9.1239]
_cell_length_c [16.6962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Li2Cr3O6]
_chemical_formula_sum '[Li16 Cr24 O48]'
_cell_volume [859.8807]
_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 16 0.0000 0.0000 0.3303 1
Cr Cr1 16 0.0000 0.0000 0.1648 1
Cr Cr2 8 0.0000 0.0000 0.5000 1
O O3 32 0.0130 0.2214 0.8339 1
O O4 16 0.0000 0.2180 0.5000 1
]
|
0.506
|
0.085
|
0.2067
|
0.082
|
MP
|
ReAsC5SNO5F7
|
data_[Re4As4C20S4N4O20F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8229]
_cell_length_b [11.3669]
_cell_length_c [17.5494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ReAsC5SNO5F7]
_chemical_formula_sum '[Re4 As4 C20 S4 N4 O20 F28]'
_cell_volume [1361.0437]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 4 0.2316 0.9668 0.3707 1
As As1 4 0.2161 0.5033 0.8694 1
C C2 4 0.0016 0.6139 0.6269 1
C C3 4 0.0300 0.5510 0.1285 1
C C4 4 0.1109 0.8367 0.4359 1
C C5 4 0.1588 0.8987 0.8063 1
C C6 4 0.1605 0.8738 0.2778 1
S S7 4 0.2008 0.8674 0.0348 1
N N8 4 0.1924 0.9438 0.9692 1
O O9 4 0.0373 0.7654 0.4724 1
O O10 4 0.1015 0.8228 0.7694 1
O O11 4 0.1243 0.8169 0.2251 1
O O12 4 0.1523 0.6592 0.6257 1
O O13 4 0.1771 0.6005 0.1276 1
F F14 4 0.0295 0.5267 0.3772 1
F F15 4 0.0385 0.0329 0.6400 1
F F16 4 0.1083 0.2267 0.5329 1
F F17 4 0.1678 0.3510 0.8575 1
F F18 4 0.1891 0.4876 0.9697 1
F F19 4 0.2300 0.3457 0.3831 1
F F20 4 0.2408 0.5216 0.7696 1
]
|
2.252
|
0.195
|
0.4817
|
0.1532
|
MP
|
Te2Mo3Se7Br10
|
data_[Te4Mo6Se14Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.6526]
_cell_length_b [11.5106]
_cell_length_c [12.8621]
_cell_angle_alpha [84.6901]
_cell_angle_beta [85.4642]
_cell_angle_gamma [76.6061]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te2Mo3Se7Br10]
_chemical_formula_sum '[Te4 Mo6 Se14 Br20]'
_cell_volume [1524.9333]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.1304 0.5499 0.3688 1
Te Te1 2 0.1559 0.6771 0.7886 1
Mo Mo2 2 0.2091 0.9081 0.7779 1
Mo Mo3 2 0.3955 0.9940 0.8657 1
Mo Mo4 2 0.3957 0.9933 0.6489 1
Se Se5 2 0.1516 0.0800 0.8982 1
Se Se6 2 0.1516 0.0776 0.6353 1
Se Se7 2 0.2289 0.8897 0.9803 1
Se Se8 2 0.2297 0.8872 0.5738 1
Se Se9 2 0.3809 0.1838 0.7422 1
Se Se10 2 0.4170 0.9503 0.2599 1
Se Se11 2 0.4420 0.8079 0.7700 1
Br Br12 2 0.0214 0.3425 0.4514 1
Br Br13 2 0.0403 0.1043 0.2116 1
Br Br14 2 0.0948 0.3244 0.7549 1
Br Br15 2 0.0959 0.6309 0.9797 1
Br Br16 2 0.2218 0.7357 0.3012 1
Br Br17 2 0.2354 0.4216 0.2165 1
Br Br18 2 0.3249 0.4790 0.4838 1
Br Br19 2 0.3734 0.5195 0.7921 1
Br Br20 2 0.4197 0.1386 0.4720 1
Br Br21 2 0.4204 0.1399 0.0154 1
]
|
1.487
|
0.0
|
0.3919
|
0.0
|
MP
|
LiCrCO4
|
data_[Li4Cr4C4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3845]
_cell_length_b [3.1049]
_cell_length_c [9.3375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCrCO4]
_chemical_formula_sum '[Li4 Cr4 C4 O16]'
_cell_volume [272.0749]
_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 0.0921 0.2500 0.3068 1
Cr Cr1 4 0.1203 0.2500 0.9400 1
C C2 4 0.1669 0.2500 0.6317 1
O O3 4 0.0003 0.2500 0.1133 1
O O4 4 0.0340 0.2500 0.6271 1
O O5 4 0.2401 0.2500 0.7509 1
O O6 4 0.2413 0.2500 0.5073 1
]
|
2.909
|
0.03
|
0.5409
|
0.0364
|
MP
|
Na3Mg4InSi8(O11F)2
|
data_[Na3Mg4In1Si8O22F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3514]
_cell_length_b [9.9409]
_cell_length_c [10.4390]
_cell_angle_alpha [61.5711]
_cell_angle_beta [83.6159]
_cell_angle_gamma [76.5022]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3Mg4InSi8(O11F)2]
_chemical_formula_sum '[Na3 Mg4 In1 Si8 O22 F2]'
_cell_volume [474.8777]
_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
[
Na Na0 1 0.0739 0.4708 0.9989 1
Na Na1 1 0.4999 0.7228 0.5553 1
Na Na2 1 0.5000 0.2739 0.4530 1
Mg Mg3 1 0.5004 0.9136 0.1718 1
Mg Mg4 1 0.5005 0.0897 0.8194 1
Mg Mg5 1 0.9997 0.1832 0.6333 1
Mg Mg6 1 1.0000 0.0024 0.9942 1
In In7 1 0.9997 0.8179 0.3639 1
Si Si8 1 0.2037 0.1214 0.3389 1
Si Si9 1 0.2043 0.4521 0.6656 1
Si Si10 1 0.2917 0.8024 0.8320 1
Si Si11 1 0.2926 0.6329 0.1663 1
Si Si12 1 0.7080 0.2009 0.1663 1
Si Si13 1 0.7089 0.3656 0.8321 1
Si Si14 1 0.7961 0.8812 0.6665 1
Si Si15 1 0.7968 0.5394 0.3381 1
O O16 1 0.0794 0.5255 0.2528 1
O O17 1 0.0808 0.7768 0.7466 1
O O18 1 0.2039 0.1138 0.4940 1
O O19 1 0.2143 0.6020 0.5094 1
O O20 1 0.2171 0.8024 0.1665 1
O O21 1 0.2180 0.9688 0.8339 1
O O22 1 0.2704 0.2828 0.6705 1
O O23 1 0.2800 0.9563 0.3288 1
O O24 1 0.2915 0.6551 0.9993 1
O O25 1 0.4175 0.2290 0.2306 1
O O26 1 0.4177 0.4606 0.7686 1
O O27 1 0.5794 0.7726 0.7658 1
O O28 1 0.5796 0.5396 0.2333 1
O O29 1 0.7093 0.3456 0.9994 1
O O30 1 0.7206 0.7146 0.3289 1
O O31 1 0.7305 0.0463 0.6704 1
O O32 1 0.7818 0.1978 0.8335 1
O O33 1 0.7825 0.0314 0.1668 1
O O34 1 0.7870 0.8889 0.5092 1
O O35 1 0.7973 0.3926 0.4940 1
O O36 1 0.9210 0.4758 0.7474 1
O O37 1 0.9224 0.2218 0.2520 1
F F38 1 0.2878 0.1008 0.0013 1
F F39 1 0.7108 0.8997 0.0011 1
]
|
4.087
|
0.0
|
0.623
|
0.0
|
MP
|
CuAs4S3Cl
|
data_[Cu4As16S12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [11.1922]
_cell_length_b [11.2548]
_cell_length_c [7.5141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [CuAs4S3Cl]
_chemical_formula_sum '[Cu4 As16 S12 Cl4]'
_cell_volume [946.5163]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.3077 0.2500 0.0000 1
As As1 8 0.3619 0.5529 0.5832 1
As As2 4 0.0761 0.0599 0.2500 1
As As3 4 0.2515 0.7123 0.7500 1
S S4 8 0.2097 0.0746 0.0179 1
S S5 4 0.0629 0.6402 0.7500 1
Cl Cl6 4 0.4394 0.2292 0.7500 1
]
|
1.67
|
0.005
|
0.4161
|
0.0088
|
MP
|
LiH2ClO5
|
data_[Li8H16Cl8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [C2/c]
_cell_length_a [14.6594]
_cell_length_b [5.3566]
_cell_length_c [10.5148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiH2ClO5]
_chemical_formula_sum '[Li8 H16 Cl8 O40]'
_cell_volume [768.6667]
_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 4 0.0000 0.4344 0.2500 1
Li Li1 4 0.2500 0.2500 0.5000 1
H H2 8 0.0989 0.4564 0.5142 1
H H3 8 0.1416 0.3515 0.9368 1
Cl Cl4 8 0.1284 0.0404 0.7062 1
O O5 8 0.0663 0.1786 0.1587 1
O O6 8 0.0694 0.2671 0.6623 1
O O7 8 0.1211 0.4737 0.4372 1
O O8 8 0.1720 0.0373 0.8559 1
O O9 8 0.2050 0.0396 0.6493 1
]
|
5.565
|
0.0
|
0.7
|
0.0
|
MP
|
Rb3HoO3
|
data_[Rb12Ho4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ho 1.2300 1.7500 1.0410
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9929]
_cell_length_b [7.3866]
_cell_length_c [11.7636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3HoO3]
_chemical_formula_sum '[Rb12 Ho4 O12]'
_cell_volume [692.7668]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0678 0.1220 0.6550 1
Rb Rb1 4 0.3583 0.1692 0.4212 1
Rb Rb2 4 0.3750 0.6961 0.3077 1
Ho Ho3 4 0.1616 0.5889 0.5671 1
O O4 4 0.1063 0.0494 0.9039 1
O O5 4 0.2533 0.6452 0.0428 1
O O6 4 0.3106 0.0591 0.1892 1
]
|
2.134
|
0.007
|
0.4696
|
0.0115
|
MP
|
Li2MnF4
|
data_[Li8Mn4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [6.1300]
_cell_length_b [6.1300]
_cell_length_c [8.6247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [Li2MnF4]
_chemical_formula_sum '[Li8 Mn4 F16]'
_cell_volume [324.0899]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2164 0.0000 1
Li Li1 4 0.2475 0.2475 0.6250 1
Mn Mn2 4 0.2277 0.5000 0.2500 1
F F3 8 0.0030 0.2429 0.2378 1
F F4 8 0.2486 0.4803 0.0017 1
]
|
4.173
|
0.022
|
0.6282
|
0.0285
|
MP
|
Nd6F17
|
data_[Nd18F51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [7.0828]
_cell_length_b [7.0828]
_cell_length_c [21.8111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [Nd6F17]
_chemical_formula_sum '[Nd18 F51]'
_cell_volume [947.5769]
_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
[
Nd Nd0 3 0.0003 0.3408 0.7507 1
Nd Nd1 3 0.0005 0.3442 0.4172 1
Nd Nd2 3 0.0024 0.6577 0.5841 1
Nd Nd3 3 0.3434 0.3432 0.5833 1
Nd Nd4 3 0.3443 0.0009 0.4164 1
Nd Nd5 3 0.3450 0.3436 0.9169 1
F F6 3 0.0011 0.9959 0.7482 1
F F7 3 0.0034 0.0013 0.9167 1
F F8 3 0.0595 0.3701 0.1934 1
F F9 3 0.0602 0.6925 0.3595 1
F F10 3 0.0603 0.6895 0.0259 1
F F11 3 0.0622 0.3716 0.5275 1
F F12 3 0.0629 0.3746 0.8613 1
F F13 3 0.3306 0.6669 0.7702 1
F F14 3 0.3328 0.6670 0.2731 1
F F15 3 0.3623 0.0532 0.6401 1
F F16 3 0.3667 0.3096 0.8066 1
F F17 3 0.3678 0.3089 0.1400 1
F F18 3 0.3681 0.3121 0.4712 1
F F19 3 0.3711 0.0694 0.3076 1
F F20 3 0.3808 0.0616 0.9740 1
F F21 3 0.6649 0.3327 0.5613 1
F F22 3 0.6659 0.3329 0.0614 1
]
|
0.697
|
0.101
|
0.2536
|
0.0936
|
MP
|
LiNbFeO4
|
data_[Li4Nb4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [6.1427]
_cell_length_b [6.1427]
_cell_length_c [8.7848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiNbFeO4]
_chemical_formula_sum '[Li4 Nb4 Fe4 O16]'
_cell_volume [331.4780]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2349 0.0000 1
Nb Nb1 4 0.2519 0.2519 0.6250 1
Fe Fe2 4 0.2427 0.5000 0.2500 1
O O3 8 0.0011 0.2518 0.7459 1
O O4 8 0.2569 0.4974 0.0018 1
]
|
2.576
|
0.006
|
0.5125
|
0.0101
|
MP
|
TlPb8Br9O4
|
data_[Tl2Pb16Br18O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [12.6014]
_cell_length_b [12.6014]
_cell_length_c [8.4053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [TlPb8Br9O4]
_chemical_formula_sum '[Tl2 Pb16 Br18 O8]'
_cell_volume [1334.7306]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.5000 0.3318 1
Pb Pb1 8 0.0552 0.8629 0.3543 1
Pb Pb2 8 0.0837 0.7684 0.8227 1
Br Br3 8 0.1175 0.2882 0.1144 1
Br Br4 8 0.1198 0.3180 0.5985 1
Br Br5 2 0.0000 0.0000 0.0000 1
O O6 8 0.0457 0.8918 0.6282 1
]
|
2.956
|
0.0
|
0.5447
|
0.0
|
MP
|
Li2AlCr2SbO8
|
data_[Li8Al4Cr8Sb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2777]
_cell_length_b [5.8823]
_cell_length_c [9.6092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li2AlCr2SbO8]
_chemical_formula_sum '[Li8 Al4 Cr8 Sb4 O32]'
_cell_volume [580.9331]
_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 2 0.0002 0.0000 0.5150 1
Li Li1 2 0.1663 0.5000 0.6011 1
Li Li2 2 0.3350 0.0000 0.0961 1
Li Li3 2 0.4981 0.5000 0.0065 1
Al Al4 4 0.4150 0.2437 0.7856 1
Cr Cr5 4 0.0853 0.2544 0.2863 1
Cr Cr6 2 0.1707 0.0000 0.7863 1
Cr Cr7 2 0.3304 0.5000 0.2858 1
Sb Sb8 2 0.1659 0.5000 0.0096 1
Sb Sb9 2 0.3353 0.0000 0.5154 1
O O10 4 0.0776 0.2503 0.8999 1
O O11 4 0.2404 0.2751 0.1549 1
O O12 4 0.2632 0.2251 0.6602 1
O O13 4 0.4184 0.2525 0.4060 1
O O14 2 0.0184 0.5000 0.1554 1
O O15 2 0.1654 0.0000 0.4083 1
O O16 2 0.1680 0.5000 0.3931 1
O O17 2 0.3324 0.5000 0.8982 1
O O18 2 0.3418 0.0000 0.8861 1
O O19 2 0.4818 0.0000 0.6612 1
O O20 2 0.4911 0.5000 0.7037 1
O O21 2 0.4992 0.5000 0.1917 1
]
|
2.133
|
0.007
|
0.4695
|
0.0115
|
MP
|
Sm6Ge3Se14
|
data_[Sm6Ge3Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.6010]
_cell_length_b [10.6010]
_cell_length_c [6.0650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Sm6Ge3Se14]
_chemical_formula_sum '[Sm6 Ge3 Se14]'
_cell_volume [590.2787]
_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
[
Sm Sm0 3 0.0243 0.5605 0.2517 1
Sm Sm1 3 0.3096 0.1067 0.7531 1
Ge Ge2 1 0.0000 0.0000 0.1717 1
Ge Ge3 1 0.3333 0.6667 0.6699 1
Ge Ge4 1 0.6667 0.3333 0.5168 1
Se Se5 3 0.0851 0.8494 0.0069 1
Se Se6 3 0.1828 0.4315 0.5048 1
Se Se7 3 0.4085 0.1717 0.2764 1
Se Se8 3 0.5022 0.4274 0.7699 1
Se Se9 1 0.0000 0.0000 0.5594 1
Se Se10 1 0.3333 0.6667 0.0579 1
]
|
1.133
|
0.004
|
0.3381
|
0.0073
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.