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
|
Ca2Al2SiO7
|
data_[Ca4Al4Si2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.6764]
_cell_length_b [7.6764]
_cell_length_c [5.1908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ca2Al2SiO7]
_chemical_formula_sum '[Ca4 Al4 Si2 O14]'
_cell_volume [305.8775]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1556 0.6556 0.4839 1
Al Al1 4 0.1439 0.3561 0.9746 1
Si Si2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0931 0.1514 0.8221 1
O O4 4 0.1445 0.3555 0.3081 1
O O5 2 0.0000 0.5000 0.8205 1
]
|
4.285
|
0.021
|
0.6347
|
0.0275
|
MP
|
LiMn2P5O16
|
data_[Li2Mn4P10O32]
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 [Pc]
_cell_length_a [5.1045]
_cell_length_b [6.8242]
_cell_length_c [18.3052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiMn2P5O16]
_chemical_formula_sum '[Li2 Mn4 P10 O32]'
_cell_volume [637.5793]
_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 0.2584 0.3583 0.5335 1
Mn Mn1 2 0.2558 0.1731 0.0914 1
Mn Mn2 2 0.7366 0.1735 0.4066 1
P P3 2 0.2163 0.1207 0.9187 1
P P4 2 0.2630 0.4615 0.3733 1
P P5 2 0.7452 0.4697 0.1274 1
P P6 2 0.7739 0.1223 0.5824 1
P P7 2 0.9974 0.2533 0.2492 1
O O8 2 0.0691 0.0840 0.5705 1
O O9 2 0.0865 0.3699 0.4290 1
O O10 2 0.1583 0.1450 0.1937 1
O O11 2 0.1904 0.4012 0.2907 1
O O12 2 0.2134 0.3104 0.8645 1
O O13 2 0.3357 0.2015 0.9908 1
O O14 2 0.3826 0.0294 0.3813 1
O O15 2 0.4585 0.4373 0.1068 1
O O16 2 0.5551 0.4242 0.3849 1
O O17 2 0.6243 0.0416 0.1175 1
O O18 2 0.6389 0.2100 0.5134 1
O O19 2 0.7771 0.3010 0.6418 1
O O20 2 0.7914 0.3959 0.2098 1
O O21 2 0.8487 0.1334 0.3030 1
O O22 2 0.9271 0.0631 0.9285 1
O O23 2 0.9536 0.3957 0.0774 1
]
|
2.174
|
0.003
|
0.4737
|
0.0058
|
MP
|
Sr4As3
|
data_[Sr32As24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [12.2853]
_cell_length_b [12.9351]
_cell_length_c [11.0509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Sr4As3]
_chemical_formula_sum '[Sr32 As24]'
_cell_volume [1756.1261]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0962 0.2641 0.2764 1
Sr Sr1 8 0.1737 0.5671 0.3230 1
Sr Sr2 4 0.0000 0.0000 0.1823 1
Sr Sr3 4 0.1025 0.7062 0.0000 1
Sr Sr4 4 0.1232 0.8678 0.5000 1
Sr Sr5 4 0.2258 0.4234 0.0000 1
As As6 8 0.1622 0.8229 0.2338 1
As As7 4 0.0000 0.5000 0.1166 1
As As8 4 0.0379 0.4079 0.5000 1
As As9 4 0.1359 0.1136 0.5000 1
As As10 4 0.1396 0.1420 0.0000 1
]
|
0.858
|
0.0
|
0.2878
|
0.0
|
MP
|
Rb3(MoCl4)2
|
data_[Rb12Mo8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [17.5973]
_cell_length_b [12.8022]
_cell_length_c [7.2903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Rb3(MoCl4)2]
_chemical_formula_sum '[Rb12 Mo8 Cl32]'
_cell_volume [1642.3869]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0653 0.3332 0.9971 1
Rb Rb1 4 0.2500 0.4989 0.4987 1
Mo Mo2 8 0.1741 0.1615 0.5126 1
Cl Cl3 8 0.0851 0.0835 0.7324 1
Cl Cl4 8 0.1069 0.1020 0.2453 1
Cl Cl5 8 0.1072 0.3246 0.4911 1
Cl Cl6 4 0.2500 0.2322 0.7753 1
Cl Cl7 4 0.2500 0.4958 0.0144 1
]
|
0.513
|
0.155
|
0.2085
|
0.1293
|
MP
|
H16PdC4S4(N4Cl)2
|
data_[H64Pd4C16S16N32Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.1384]
_cell_length_b [11.3720]
_cell_length_c [8.9680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H16PdC4S4(N4Cl)2]
_chemical_formula_sum '[H64 Pd4 C16 S16 N32 Cl8]'
_cell_volume [1746.3849]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0625 0.1490 0.4449 1
H H1 8 0.0705 0.2264 0.2752 1
H H2 8 0.0939 0.4249 0.2795 1
H H3 8 0.0962 0.4956 0.9492 1
H H4 8 0.1642 0.1877 0.8203 1
H H5 8 0.1954 0.1340 0.1349 1
H H6 8 0.2258 0.4325 0.7688 1
H H7 8 0.2412 0.3725 0.1701 1
Pd Pd8 4 0.0000 0.1769 0.7500 1
C C9 8 0.0796 0.3255 0.4664 1
C C10 8 0.1724 0.0298 0.7175 1
S S11 8 0.0749 0.0208 0.6558 1
S S12 8 0.0782 0.3322 0.6597 1
N N13 8 0.0694 0.2263 0.3893 1
N N14 8 0.0915 0.4258 0.3935 1
N N15 8 0.2009 0.1213 0.7934 1
N N16 8 0.2186 0.0611 0.1871 1
Cl Cl17 8 0.1325 0.3166 0.0579 1
]
|
2.01
|
0.035
|
0.4563
|
0.0411
|
MP
|
RbLi2Ga2(BO3)3
|
data_[Rb2Li4Ga4B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.5033]
_cell_length_b [5.0110]
_cell_length_c [12.9615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [RbLi2Ga2(BO3)3]
_chemical_formula_sum '[Rb2 Li4 Ga4 B6 O18]'
_cell_volume [421.8421]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.2116 0.2500 1
Li Li1 4 0.4968 0.1702 0.3668 1
Ga Ga2 4 0.2342 0.3143 0.5639 1
B B3 4 0.1908 0.1827 0.9592 1
B B4 2 0.5000 0.3364 0.7500 1
O O5 4 0.0363 0.2906 0.8954 1
O O6 4 0.2451 0.0864 0.4494 1
O O7 4 0.2975 0.3334 0.0340 1
O O8 4 0.4014 0.1806 0.6712 1
O O9 2 0.5000 0.3962 0.2500 1
]
|
3.931
|
0.004
|
0.6135
|
0.0073
|
MP
|
Cs2KMoI6
|
data_[Cs8K4Mo4I24]
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
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.4228]
_cell_length_b [12.4228]
_cell_length_c [12.4228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KMoI6]
_chemical_formula_sum '[Cs8 K4 Mo4 I24]'
_cell_volume [1917.1605]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2269 1
]
|
1.453
|
0.078
|
0.3871
|
0.0768
|
MP
|
MoH8S2(NO)2
|
data_[Mo4H32S8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.6355]
_cell_length_b [7.3865]
_cell_length_c [9.6201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MoH8S2(NO)2]
_chemical_formula_sum '[Mo4 H32 S8 N8 O8]'
_cell_volume [732.4386]
_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 4 0.0000 0.0834 0.2500 1
H H1 8 0.1213 0.4851 0.2914 1
H H2 8 0.1759 0.2962 0.8235 1
H H3 8 0.2410 0.0358 0.2141 1
H H4 8 0.2465 0.0405 0.0389 1
S S5 8 0.0097 0.2626 0.4387 1
N N6 8 0.2022 0.4332 0.8408 1
O O7 8 0.1472 0.0502 0.8233 1
]
|
2.213
|
0.134
|
0.4777
|
0.1159
|
MP
|
TeAsRu
|
data_[Te4As4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4436]
_cell_length_b [6.3651]
_cell_length_c [6.4901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeAsRu]
_chemical_formula_sum '[Te4 As4 Ru4]'
_cell_volume [244.0002]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.1554 0.1256 0.8672 1
As As1 4 0.3542 0.6445 0.1707 1
Ru Ru2 4 0.2839 0.5084 0.7947 1
]
|
0.825
|
0.0
|
0.2811
|
0.0
|
MP
|
H11NF8
|
data_[H44N4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9158]
_cell_length_b [7.6930]
_cell_length_c [14.6966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11NF8]
_chemical_formula_sum '[H44 N4 F32]'
_cell_volume [757.6590]
_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 0.0074 0.6757 0.8042 1
H H1 4 0.0460 0.5153 0.1527 1
H H2 4 0.0651 0.1826 0.9467 1
H H3 4 0.0897 0.1692 0.6000 1
H H4 4 0.2075 0.5735 0.4382 1
H H5 4 0.2318 0.1174 0.7072 1
H H6 4 0.3057 0.6973 0.7342 1
H H7 4 0.3649 0.1024 0.3496 1
H H8 4 0.3945 0.6706 0.0382 1
H H9 4 0.4393 0.0056 0.1685 1
H H10 4 0.4970 0.6694 0.4269 1
N N11 4 0.0902 0.1123 0.6639 1
F F12 4 0.0316 0.2044 0.4693 1
F F13 4 0.0960 0.0070 0.9074 1
F F14 4 0.2027 0.7300 0.2501 1
F F15 4 0.2314 0.1158 0.3088 1
F F16 4 0.3631 0.6916 0.4713 1
F F17 4 0.3918 0.1436 0.1097 1
F F18 4 0.4279 0.5758 0.0858 1
F F19 4 0.4776 0.5992 0.7116 1
]
|
7.209
|
0.0
|
0.7658
|
0.0
|
MP
|
Si(GeN2)2
|
data_[Si8Ge16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.1450]
_cell_length_b [8.1450]
_cell_length_c [8.1450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Si(GeN2)2]
_chemical_formula_sum '[Si8 Ge16 N32]'
_cell_volume [540.3488]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0000 0.0000 0.0000 1
Ge Ge1 16 0.1250 0.1250 0.6250 1
N N2 32 0.1217 0.1217 0.3783 1
]
|
1.66
|
0.205
|
0.4148
|
0.1589
|
MP
|
Li2Mn2F7
|
data_[Li8Mn8F28]
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 [C2/c]
_cell_length_a [6.3679]
_cell_length_b [8.7906]
_cell_length_c [9.8223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0515]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Mn2F7]
_chemical_formula_sum '[Li8 Mn8 F28]'
_cell_volume [541.3915]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2185 0.0311 0.2070 1
Mn Mn1 8 0.0035 0.2995 0.0358 1
F F2 8 0.1147 0.4845 0.1261 1
F F3 8 0.1904 0.1445 0.5715 1
F F4 8 0.1905 0.3047 0.8865 1
F F5 4 0.0000 0.1643 0.2500 1
]
|
0.177
|
0.106
|
0.0989
|
0.0971
|
MP
|
La2GeS5
|
data_[La8Ge4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7154]
_cell_length_b [12.8151]
_cell_length_c [7.9688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3078]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2GeS5]
_chemical_formula_sum '[La8 Ge4 S20]'
_cell_volume [772.6121]
_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
[
La La0 4 0.1599 0.1665 0.6348 1
La La1 4 0.2384 0.5935 0.5419 1
Ge Ge2 4 0.3379 0.6167 0.0910 1
S S3 4 0.1278 0.7056 0.1971 1
S S4 4 0.1379 0.1210 0.9991 1
S S5 4 0.1697 0.5258 0.8809 1
S S6 4 0.4209 0.0071 0.7844 1
S S7 4 0.4635 0.2335 0.4529 1
]
|
1.968
|
0.0
|
0.4516
|
0.0
|
MP
|
LiCaP3H8O13
|
data_[Li2Ca2P6H16O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3133]
_cell_length_b [7.8594]
_cell_length_c [10.2373]
_cell_angle_alpha [84.9714]
_cell_angle_beta [74.6827]
_cell_angle_gamma [77.1138]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCaP3H8O13]
_chemical_formula_sum '[Li2 Ca2 P6 H16 O26]'
_cell_volume [552.9656]
_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 0.0000 0.0000 0.0000 1
Li Li1 1 0.0000 0.5000 0.5000 1
Ca Ca2 2 0.1759 0.1924 0.2424 1
P P3 2 0.2438 0.7973 0.4798 1
P P4 2 0.3287 0.8037 0.7415 1
P P5 2 0.4065 0.5402 0.2710 1
H H6 2 0.0774 0.2580 0.7978 1
H H7 2 0.0979 0.6654 0.0833 1
H H8 2 0.1469 0.3465 0.9865 1
H H9 2 0.1831 0.1807 0.5709 1
H H10 2 0.3064 0.8674 0.0995 1
H H11 2 0.3077 0.3040 0.5995 1
H H12 2 0.3504 0.3786 0.9899 1
H H13 2 0.3592 0.9733 0.9634 1
O O14 2 0.0244 0.2480 0.8975 1
O O15 2 0.0891 0.7044 0.5606 1
O O16 2 0.1181 0.8543 0.8120 1
O O17 2 0.1743 0.2864 0.6177 1
O O18 2 0.1929 0.9511 0.3905 1
O O19 2 0.2158 0.3866 0.0461 1
O O20 2 0.2438 0.4453 0.3266 1
O O21 2 0.2721 0.9838 0.0557 1
O O22 2 0.3594 0.8527 0.5796 1
O O23 2 0.3847 0.5918 0.7447 1
O O24 2 0.4143 0.6496 0.1427 1
O O25 2 0.4221 0.6550 0.3922 1
O O26 2 0.4730 0.8770 0.7880 1
]
|
5.36
|
0.036
|
0.6906
|
0.042
|
MP
|
Mn(CN)2
|
data_[Mn2C4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.1178]
_cell_length_b [6.1178]
_cell_length_c [6.1178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Mn(CN)2]
_chemical_formula_sum '[Mn2 C4 N4]'
_cell_volume [228.9745]
_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 1 0.0000 0.0000 0.0000 1
Mn Mn1 1 0.5000 0.5000 0.5000 1
C C2 4 0.1963 0.1963 0.1963 1
N N3 4 0.3068 0.3068 0.3068 1
]
|
1.542
|
0.35
|
0.3994
|
0.2325
|
MP
|
Rb2NdCl5
|
data_[Rb8Nd4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6258]
_cell_length_b [8.9203]
_cell_length_c [8.3607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2NdCl5]
_chemical_formula_sum '[Rb8 Nd4 Cl20]'
_cell_volume [1016.2158]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1742 0.0001 0.5343 1
Nd Nd1 4 0.0029 0.2500 0.0710 1
Cl Cl2 8 0.0798 0.5392 0.1516 1
Cl Cl3 4 0.0124 0.2500 0.4059 1
Cl Cl4 4 0.1633 0.2500 0.8658 1
Cl Cl5 4 0.1942 0.7500 0.8328 1
]
|
4.796
|
0.0
|
0.6627
|
0.0
|
MP
|
RbYMg14O16
|
data_[Rb1Y1Mg14O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.4961]
_cell_length_b [8.7151]
_cell_length_c [8.9539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [RbYMg14O16]
_chemical_formula_sum '[Rb1 Y1 Mg14 O16]'
_cell_volume [350.8505]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.5000 1
Y Y1 1 0.0000 0.0000 0.0000 1
Mg Mg2 4 0.0000 0.2593 0.2570 1
Mg Mg3 2 0.5000 0.0000 0.2623 1
Mg Mg4 2 0.5000 0.2556 0.5000 1
Mg Mg5 2 0.5000 0.2620 0.0000 1
Mg Mg6 2 0.5000 0.5000 0.2528 1
Mg Mg7 1 0.0000 0.5000 0.0000 1
Mg Mg8 1 0.0000 0.5000 0.5000 1
O O9 4 0.5000 0.2502 0.2488 1
O O10 2 0.0000 0.0000 0.2348 1
O O11 2 0.0000 0.2625 0.0000 1
O O12 2 0.0000 0.2817 0.5000 1
O O13 2 0.0000 0.5000 0.2431 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
]
|
0.363
|
0.236
|
0.1653
|
0.176
|
MP
|
Li4Cu(PO4)2
|
data_[Li16Cu4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2730]
_cell_length_b [10.3723]
_cell_length_c [8.1753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4Cu(PO4)2]
_chemical_formula_sum '[Li16 Cu4 P8 O32]'
_cell_volume [672.9080]
_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 0.1462 0.6481 0.1472 1
Li Li1 4 0.3325 0.1645 0.8301 1
Li Li2 4 0.4041 0.6640 0.9048 1
Li Li3 4 0.4825 0.5742 0.2309 1
Cu Cu4 4 0.0861 0.1433 0.0733 1
P P5 4 0.2265 0.0904 0.4541 1
P P6 4 0.2980 0.5944 0.5274 1
O O7 4 0.0645 0.0900 0.2977 1
O O8 4 0.1457 0.6715 0.5557 1
O O9 4 0.1813 0.1714 0.5954 1
O O10 4 0.2573 0.0529 0.9976 1
O O11 4 0.2767 0.5478 0.0211 1
O O12 4 0.3426 0.6497 0.3702 1
O O13 4 0.3755 0.1539 0.4028 1
O O14 4 0.4463 0.6065 0.6920 1
]
|
0.069
|
0.026
|
0.0484
|
0.0325
|
MP
|
Rb2MnF6
|
data_[Rb8Mn4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7070]
_cell_length_b [8.7070]
_cell_length_c [8.7070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2MnF6]
_chemical_formula_sum '[Rb8 Mn4 F24]'
_cell_volume [660.1042]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.2124 1
]
|
3.304
|
0.001
|
0.5713
|
0.0024
|
MP
|
Rb3Bi2I9
|
data_[Rb12Bi8I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.6175]
_cell_length_b [14.8773]
_cell_length_c [21.9317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3987]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb3Bi2I9]
_chemical_formula_sum '[Rb12 Bi8 I36]'
_cell_volume [2810.9201]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0013 0.3321 0.0766 1
Rb Rb1 4 0.0000 0.0028 0.7500 1
Bi Bi2 8 0.0107 0.3347 0.6562 1
I I3 8 0.0215 0.1659 0.5827 1
I I4 8 0.2289 0.0793 0.4104 1
I I5 8 0.2311 0.4173 0.9254 1
I I6 8 0.2470 0.2488 0.2428 1
I I7 4 0.0000 0.4965 0.2500 1
]
|
2.346
|
0.017
|
0.491
|
0.0232
|
MP
|
SmMgCrS4
|
data_[Sm4Mg4Cr4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5578]
_cell_length_b [7.7526]
_cell_length_c [10.7754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [SmMgCrS4]
_chemical_formula_sum '[Sm4 Mg4 Cr4 S16]'
_cell_volume [631.3570]
_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
[
Sm Sm0 4 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.2500 0.6238 1
Cr Cr2 4 0.2500 0.2500 0.2500 1
S S3 8 0.0000 0.0365 0.2574 1
S S4 8 0.2460 0.2500 0.4777 1
]
|
0.79
|
0.112
|
0.2739
|
0.1012
|
MP
|
Na2S2O5
|
data_[Na16S16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [9.3164]
_cell_length_b [5.5202]
_cell_length_c [23.2280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2S2O5]
_chemical_formula_sum '[Na16 S16 O40]'
_cell_volume [1136.5626]
_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 0.0826 0.2335 0.3160 1
Na Na1 4 0.1556 0.1825 0.4848 1
Na Na2 4 0.3462 0.7311 0.2664 1
Na Na3 4 0.4208 0.7255 0.9306 1
S S4 4 0.0318 0.7230 0.3972 1
S S5 4 0.1761 0.2388 0.1895 1
S S6 4 0.3200 0.7009 0.5611 1
S S7 4 0.4763 0.2331 0.8505 1
O O8 4 0.0118 0.1758 0.5513 1
O O9 4 0.0742 0.0368 0.9055 1
O O10 4 0.1356 0.0370 0.2257 1
O O11 4 0.1455 0.0193 0.7135 1
O O12 4 0.1508 0.6243 0.8845 1
O O13 4 0.3508 0.0460 0.0403 1
O O14 4 0.3521 0.0850 0.8605 1
O O15 4 0.3649 0.6041 0.0242 1
O O16 4 0.4401 0.0042 0.3451 1
O O17 4 0.4800 0.6381 0.7016 1
]
|
3.301
|
0.061
|
0.5711
|
0.0635
|
MP
|
CaV4(CoO4)3
|
data_[Ca2V8Co6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4646]
_cell_length_b [7.5091]
_cell_length_c [7.4305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.7503]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaV4(CoO4)3]
_chemical_formula_sum '[Ca2 V8 Co6 O24]'
_cell_volume [414.6658]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.5000 1
V V1 8 0.2500 0.2500 0.0000 1
Co Co2 6 0.0000 0.0000 0.0000 1
O O3 24 0.0040 0.1816 0.8050 1
]
|
0.723
|
0.114
|
0.2594
|
0.1026
|
MP
|
LiCaCrF6
|
data_[Li2Ca2Cr2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.1945]
_cell_length_b [5.1945]
_cell_length_c [9.9137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [LiCaCrF6]
_chemical_formula_sum '[Li2 Ca2 Cr2 F12]'
_cell_volume [231.6600]
_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 0.3333 0.6667 0.2500 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
Cr Cr2 2 0.3333 0.6667 0.7500 1
F F3 12 0.0162 0.3626 0.6397 1
]
|
3.788
|
0.0
|
0.6044
|
0.0
|
MP
|
CoH18C6SO10
|
data_[Co4H72C24S4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [9.4132]
_cell_length_b [7.9399]
_cell_length_c [20.8855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH18C6SO10]
_chemical_formula_sum '[Co4 H72 C24 S4 O40]'
_cell_volume [1538.1557]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2105 0.1194 0.3742 1
H H1 4 0.0062 0.0582 0.7908 1
H H2 4 0.0485 0.1283 0.5399 1
H H3 4 0.0654 0.7218 0.0645 1
H H4 4 0.0765 0.5625 0.5941 1
H H5 4 0.0998 0.7327 0.8200 1
H H6 4 0.1000 0.0095 0.6586 1
H H7 4 0.1494 0.7165 0.4468 1
H H8 4 0.1917 0.7404 0.6869 1
H H9 4 0.2080 0.1335 0.0013 1
H H10 4 0.2109 0.2177 0.7405 1
H H11 4 0.2657 0.6337 0.3338 1
H H12 4 0.2685 0.5213 0.0238 1
H H13 4 0.2853 0.2482 0.6795 1
H H14 4 0.3366 0.7320 0.4443 1
H H15 4 0.4158 0.7260 0.5796 1
H H16 4 0.4293 0.0584 0.7902 1
H H17 4 0.4440 0.7384 0.7035 1
H H18 4 0.4613 0.0387 0.9128 1
C C19 4 0.0330 0.6889 0.5999 1
C C20 4 0.0749 0.7432 0.1696 1
C C21 4 0.1990 0.7295 0.3517 1
C C22 4 0.2294 0.7220 0.9214 1
C C23 4 0.4828 0.1615 0.8197 1
C C24 4 0.4995 0.6506 0.6092 1
S S25 4 0.3873 0.1849 0.5779 1
O O26 4 0.0071 0.1815 0.7872 1
O O27 4 0.0314 0.5718 0.1730 1
O O28 4 0.1216 0.1794 0.9090 1
O O29 4 0.1807 0.0607 0.9591 1
O O30 4 0.1914 0.2478 0.1949 1
O O31 4 0.2224 0.5458 0.9349 1
O O32 4 0.2563 0.1994 0.0658 1
O O33 4 0.3091 0.5091 0.0713 1
O O34 4 0.3878 0.2428 0.3543 1
O O35 4 0.4464 0.1909 0.6489 1
]
|
1.433
|
0.541
|
0.3843
|
0.3114
|
MP
|
Pr7(IO6)3
|
data_[Pr14I6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [17.0014]
_cell_length_b [17.0014]
_cell_length_c [4.2264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Pr7(IO6)3]
_chemical_formula_sum '[Pr14 I6 O36]'
_cell_volume [1057.9720]
_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
[
Pr Pr0 6 0.0479 0.8417 0.2500 1
Pr Pr1 6 0.1331 0.4434 0.7500 1
Pr Pr2 2 0.3333 0.6667 0.2500 1
I I3 6 0.1088 0.6508 0.7500 1
O O4 6 0.0157 0.3102 0.7500 1
O O5 6 0.0797 0.9078 0.7500 1
O O6 6 0.1129 0.5043 0.2500 1
O O7 6 0.1478 0.7769 0.7500 1
O O8 6 0.2049 0.5108 0.2500 1
O O9 6 0.2253 0.6532 0.7500 1
]
|
1.171
|
0.469
|
0.3444
|
0.2835
|
MP
|
KC(NO2)3
|
data_[K8C8N24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [I-42d]
_cell_length_a [11.6350]
_cell_length_b [11.6350]
_cell_length_c [9.0448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [KC(NO2)3]
_chemical_formula_sum '[K8 C8 N24 O48]'
_cell_volume [1224.4277]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0241 0.7500 0.1250 1
C C1 8 0.0625 0.7500 0.6250 1
N N2 16 0.0004 0.1679 0.7088 1
N N3 8 0.1826 0.7500 0.6250 1
O O4 16 0.0396 0.6321 0.4216 1
O O5 16 0.0944 0.1346 0.6571 1
O O6 16 0.1679 0.2352 0.3155 1
]
|
2.163
|
0.442
|
0.4726
|
0.2725
|
MP
|
LiP(HO2)2
|
data_[Li4P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.3938]
_cell_length_b [7.7020]
_cell_length_c [6.9261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiP(HO2)2]
_chemical_formula_sum '[Li4 P4 H8 O16]'
_cell_volume [341.0730]
_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 0.0131 0.2728 0.5045 1
P P1 4 0.1987 0.9289 0.6781 1
H H2 4 0.0116 0.6123 0.5646 1
H H3 4 0.0377 0.8600 0.3910 1
O O4 4 0.0687 0.0926 0.7009 1
O O5 4 0.0769 0.4918 0.0991 1
O O6 4 0.1059 0.8062 0.5129 1
O O7 4 0.2273 0.8156 0.8544 1
]
|
5.855
|
0.0
|
0.7129
|
0.0
|
MP
|
LiSbSe2
|
data_[Li1Sb1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0809]
_cell_length_b [4.0809]
_cell_length_c [5.5836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiSbSe2]
_chemical_formula_sum '[Li1 Sb1 Se2]'
_cell_volume [92.9867]
_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 1 0.0000 0.0000 0.0000 1
Sb Sb1 1 0.5000 0.5000 0.5000 1
Se Se2 1 0.0000 0.0000 0.5000 1
Se Se3 1 0.5000 0.5000 0.0000 1
]
|
0.334
|
0.044
|
0.156
|
0.0492
|
MP
|
CrFeH18(NF)6
|
data_[Cr4Fe4H72N24F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.1815]
_cell_length_b [10.1815]
_cell_length_c [10.1815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CrFeH18(NF)6]
_chemical_formula_sum '[Cr4 Fe4 H72 N24 F24]'
_cell_volume [1055.4449]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.5000 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
H H2 24 0.0449 0.1076 0.7365 1
H H3 24 0.0459 0.2270 0.6279 1
H H4 24 0.1275 0.6446 0.1760 1
N N5 24 0.0749 0.1312 0.6433 1
F F6 24 0.0628 0.6171 0.3592 1
]
|
4.033
|
0.058
|
0.6198
|
0.061
|
MP
|
AgS8N9(ClO6)2
|
data_[Ag4S32N36Cl8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [14.3678]
_cell_length_b [14.3678]
_cell_length_c [14.4861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [AgS8N9(ClO6)2]
_chemical_formula_sum '[Ag4 S32 N36 Cl8 O48]'
_cell_volume [2990.3952]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.0000 1
S S1 16 0.0850 0.2864 0.8850 1
S S2 16 0.0920 0.7170 0.2228 1
N N3 16 0.1071 0.6485 0.6343 1
N N4 8 0.0000 0.0000 0.1442 1
N N5 8 0.0889 0.7500 0.1250 1
N N6 4 0.0000 0.0000 0.5000 1
Cl Cl7 8 0.0716 0.7500 0.6250 1
O O8 16 0.0086 0.6755 0.8845 1
O O9 16 0.1083 0.2251 0.8093 1
O O10 16 0.1204 0.2401 0.2741 1
]
|
0.085
|
0.92
|
0.0569
|
0.4326
|
MP
|
CsCdN
|
data_[Cs4Cd4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1267]
_cell_length_b [3.9263]
_cell_length_c [7.3812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsCdN]
_chemical_formula_sum '[Cs4 Cd4 N4]'
_cell_volume [351.4356]
_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 0.1561 0.2500 0.4441 1
Cd Cd1 4 0.0579 0.2500 0.8832 1
N N2 4 0.0846 0.7500 0.7791 1
]
|
0.423
|
0.389
|
0.1834
|
0.25
|
MP
|
Mg3Si4(MoO7)2
|
data_[Mg12Si16Mo8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.3399]
_cell_length_b [7.7298]
_cell_length_c [9.9899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg3Si4(MoO7)2]
_chemical_formula_sum '[Mg12 Si16 Mo8 O56]'
_cell_volume [1109.0924]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.1783 0.1043 0.4035 1
Mg Mg1 4 0.0000 0.3772 0.2500 1
Si Si2 8 0.1219 0.3667 0.1045 1
Si Si3 8 0.1891 0.7182 0.2155 1
Mo Mo4 4 0.0000 0.0000 0.0000 1
Mo Mo5 4 0.0000 0.2009 0.7500 1
O O6 8 0.0509 0.4292 0.9179 1
O O7 8 0.0744 0.2328 0.1706 1
O O8 8 0.0818 0.0062 0.9115 1
O O9 8 0.1085 0.8467 0.1970 1
O O10 8 0.1627 0.4781 0.7426 1
O O11 8 0.2052 0.2909 0.5699 1
O O12 8 0.2131 0.2810 0.1179 1
]
|
1.475
|
0.134
|
0.3902
|
0.1159
|
MP
|
Li3Ti2(CoO4)2
|
data_[Li3Ti2Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9095]
_cell_length_b [5.9122]
_cell_length_c [5.9171]
_cell_angle_alpha [118.8569]
_cell_angle_beta [119.1888]
_cell_angle_gamma [90.7090]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Ti2(CoO4)2]
_chemical_formula_sum '[Li3 Ti2 Co2 O8]'
_cell_volume [149.5450]
_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 1 0.0000 0.0000 0.5000 1
Li Li1 1 0.0000 0.5000 0.5000 1
Li Li2 1 0.5000 0.5000 0.0000 1
Ti Ti3 1 0.0000 0.0000 0.0000 1
Ti Ti4 1 0.5000 0.0000 0.0000 1
Co Co5 1 0.5000 0.0000 0.5000 1
Co Co6 1 0.5000 0.5000 0.5000 1
O O7 2 0.2348 0.2297 0.4633 1
O O8 2 0.2527 0.7745 0.0012 1
O O9 2 0.2556 0.2217 0.9988 1
O O10 2 0.2897 0.7866 0.5401 1
]
|
0.681
|
0.094
|
0.25
|
0.0886
|
MP
|
H12PdC4(NO5)2
|
data_[H24Pd2C8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
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 [7.5180]
_cell_length_b [14.0991]
_cell_length_c [6.5578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3078]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12PdC4(NO5)2]
_chemical_formula_sum '[H24 Pd2 C8 N4 O20]'
_cell_volume [628.3916]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0220 0.2368 0.0376 1
H H1 4 0.1269 0.1715 0.6731 1
H H2 4 0.3277 0.1913 0.3202 1
H H3 4 0.4020 0.1065 0.5276 1
H H4 4 0.4544 0.7027 0.9579 1
H H5 4 0.4838 0.6158 0.1452 1
Pd Pd6 2 0.0000 0.0000 0.0000 1
C C7 4 0.2529 0.5114 0.2849 1
C C8 4 0.2590 0.6100 0.3918 1
N N9 4 0.4474 0.1532 0.4371 1
O O10 4 0.1385 0.0514 0.8129 1
O O11 4 0.1482 0.2296 0.6033 1
O O12 4 0.1534 0.6188 0.5047 1
O O13 4 0.3544 0.0026 0.6792 1
O O14 4 0.3597 0.6742 0.3649 1
]
|
2.217
|
0.078
|
0.4782
|
0.0768
|
MP
|
Mn2Sb3I3O5
|
data_[Mn4Sb6I6O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5097]
_cell_length_b [10.3244]
_cell_length_c [10.5701]
_cell_angle_alpha [98.6715]
_cell_angle_beta [107.4611]
_cell_angle_gamma [91.4958]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn2Sb3I3O5]
_chemical_formula_sum '[Mn4 Sb6 I6 O10]'
_cell_volume [668.0037]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.2556 0.3016 0.7377 1
Mn Mn1 2 0.2706 0.5781 0.9984 1
Sb Sb2 2 0.2231 0.8406 0.2255 1
Sb Sb3 2 0.2344 0.2785 0.0750 1
Sb Sb4 2 0.2857 0.5614 0.3291 1
I I5 2 0.2398 0.0375 0.8164 1
I I6 2 0.2606 0.5869 0.7034 1
I I7 2 0.3190 0.2152 0.4671 1
O O8 2 0.0784 0.7106 0.3054 1
O O9 2 0.0874 0.7510 0.0327 1
O O10 2 0.1329 0.4568 0.1395 1
O O11 2 0.3460 0.3778 0.9572 1
O O12 2 0.4065 0.6749 0.2171 1
]
|
2.018
|
0.0
|
0.4571
|
0.0
|
MP
|
Ca2Al2Si(HO4)2
|
data_[Ca16Al16Si8H16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [12.5867]
_cell_length_b [12.5959]
_cell_length_c [8.9398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Ca2Al2Si(HO4)2]
_chemical_formula_sum '[Ca16 Al16 Si8 H16 O64]'
_cell_volume [1417.3204]
_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
[
Ca Ca0 8 0.0006 0.1429 0.1413 1
Ca Ca1 8 0.1430 0.4977 0.3587 1
Al Al2 8 0.1210 0.3754 0.9998 1
Al Al3 8 0.2474 0.2503 0.2501 1
Si Si4 8 0.1278 0.1240 0.5004 1
H H5 8 0.0070 0.3260 0.3173 1
H H6 8 0.1738 0.4919 0.6824 1
O O7 8 0.0019 0.1151 0.8860 1
O O8 8 0.0098 0.1378 0.4227 1
O O9 8 0.1150 0.0006 0.1135 1
O O10 8 0.1333 0.2816 0.1448 1
O O11 8 0.1384 0.0056 0.5775 1
O O12 8 0.1428 0.2139 0.6330 1
O O13 8 0.2139 0.3625 0.8540 1
O O14 8 0.2184 0.1386 0.3684 1
]
|
4.745
|
0.0
|
0.66
|
0.0
|
MP
|
Sn4OF6
|
data_[Sn16O4F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.1276]
_cell_length_b [10.9339]
_cell_length_c [16.5833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Sn4OF6]
_chemical_formula_sum '[Sn16 O4 F24]'
_cell_volume [929.7480]
_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
[
Sn Sn0 4 0.0339 0.4084 0.0178 1
Sn Sn1 4 0.0358 0.2014 0.1846 1
Sn Sn2 4 0.0376 0.5296 0.6904 1
Sn Sn3 4 0.1293 0.8051 0.0899 1
O O4 4 0.1751 0.3647 0.1334 1
F F5 4 0.1344 0.2937 0.2964 1
F F6 4 0.1390 0.7301 0.4614 1
F F7 4 0.1581 0.0249 0.9230 1
F F8 4 0.1609 0.2190 0.7945 1
F F9 4 0.1967 0.6202 0.1210 1
F F10 4 0.2340 0.2661 0.4653 1
]
|
3.203
|
0.003
|
0.5638
|
0.0058
|
MP
|
Tl9SbTe6
|
data_[Tl54Sb6Te36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [8.9851]
_cell_length_b [8.9851]
_cell_length_c [40.6779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [Tl9SbTe6]
_chemical_formula_sum '[Tl54 Sb6 Te36]'
_cell_volume [3283.9986]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.1426 0.6496 0.2187 1
Tl Tl1 8 0.1431 0.6520 0.1139 1
Tl Tl2 8 0.1447 0.6492 0.4476 1
Tl Tl3 8 0.1463 0.3535 0.2809 1
Tl Tl4 8 0.1475 0.3537 0.3859 1
Tl Tl5 8 0.1476 0.3539 0.0524 1
Tl Tl6 2 0.0000 0.0000 0.1659 1
Tl Tl7 2 0.5000 0.5000 0.3342 1
Tl Tl8 1 0.0000 0.0000 0.0000 1
Tl Tl9 1 0.0000 0.0000 0.5000 1
Sb Sb10 2 0.0000 0.0000 0.3325 1
Sb Sb11 2 0.5000 0.5000 0.1700 1
Sb Sb12 1 0.5000 0.5000 0.0000 1
Sb Sb13 1 0.5000 0.5000 0.5000 1
Te Te14 8 0.1489 0.6787 0.3332 1
Te Te15 8 0.1801 0.3518 0.1670 1
Te Te16 4 0.1799 0.3514 0.5000 1
Te Te17 4 0.1799 0.6498 0.0000 1
Te Te18 2 0.0000 0.0000 0.0852 1
Te Te19 2 0.0000 0.0000 0.2571 1
Te Te20 2 0.0000 0.0000 0.4123 1
Te Te21 2 0.5000 0.5000 0.0799 1
Te Te22 2 0.5000 0.5000 0.2425 1
Te Te23 2 0.5000 0.5000 0.4215 1
]
|
0.704
|
0.004
|
0.2552
|
0.0073
|
MP
|
Li7Mn2(CoO4)3
|
data_[Li7Mn2Co3O12]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.9569]
_cell_length_b [2.9089]
_cell_length_c [12.7596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li7Mn2(CoO4)3]
_chemical_formula_sum '[Li7 Mn2 Co3 O12]'
_cell_volume [215.6093]
_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 1 0.0041 0.0000 0.5038 1
Li Li1 1 0.1599 0.0000 0.8312 1
Li Li2 1 0.1662 0.5000 0.3321 1
Li Li3 1 0.3248 0.0000 0.1632 1
Li Li4 1 0.4857 0.5000 0.9850 1
Li Li5 1 0.6731 0.0000 0.8322 1
Li Li6 1 0.8491 0.5000 0.6791 1
Mn Mn7 1 0.4992 0.0000 0.5012 1
Mn Mn8 1 0.9993 0.5000 0.9927 1
Co Co9 1 0.3317 0.5000 0.6844 1
Co Co10 1 0.6676 0.5000 0.3278 1
Co Co11 1 0.8358 0.0000 0.1684 1
O O12 1 0.0664 0.5000 0.1590 1
O O13 1 0.1020 0.0000 0.6627 1
O O14 1 0.2191 0.0000 0.9999 1
O O15 1 0.2829 0.5000 0.5000 1
O O16 1 0.4193 0.5000 0.8264 1
O O17 1 0.4340 0.0000 0.3429 1
O O18 1 0.5640 0.0000 0.6545 1
O O19 1 0.5918 0.5000 0.1732 1
O O20 1 0.7195 0.5000 0.4962 1
O O21 1 0.7782 0.0000 0.0031 1
O O22 1 0.9042 0.0000 0.3352 1
O O23 1 0.9221 0.5000 0.8459 1
]
|
0.08
|
0.097
|
0.0543
|
0.0907
|
MP
|
Li3Co(NO2)6
|
data_[Li9Co3N18O36]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.7332]
_cell_length_b [7.7332]
_cell_length_c [13.6376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3Co(NO2)6]
_chemical_formula_sum '[Li9 Co3 N18 O36]'
_cell_volume [706.3057]
_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 6 0.0000 0.0000 0.2551 1
Li Li1 3 -0.0000 -0.0000 0.5000 1
Co Co2 3 0.0000 0.0000 0.0000 1
N N3 18 0.0828 0.5414 0.7449 1
O O4 18 0.0838 0.5419 0.2960 1
O O5 18 0.0889 0.5444 0.8362 1
]
|
2.436
|
0.111
|
0.4996
|
0.1005
|
MP
|
AsSXeNF10
|
data_[As8S8Xe8N8F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
Xe 2.6000 2.16 0.6200
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.7967]
_cell_length_b [5.2748]
_cell_length_c [15.3675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7518]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AsSXeNF10]
_chemical_formula_sum '[As8 S8 Xe8 N8 F80]'
_cell_volume [1885.8440]
_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
[
As As0 8 0.0984 0.0818 0.9747 1
S S1 8 0.1959 0.5831 0.8206 1
Xe Xe2 8 0.0583 0.4720 0.1823 1
N N3 8 0.1374 0.2744 0.2846 1
F F4 8 0.0461 0.3375 0.9437 1
F F5 8 0.0487 0.0750 0.3629 1
F F6 8 0.0680 0.0699 0.5405 1
F F7 8 0.1261 0.2454 0.9072 1
F F8 8 0.1454 0.2516 0.0847 1
F F9 8 0.1489 0.1627 0.5054 1
F F10 8 0.1732 0.3177 0.7607 1
F F11 8 0.2254 0.8374 0.8843 1
F F12 8 0.2306 0.5733 0.4191 1
F F13 8 0.2376 0.6031 0.7769 1
]
|
2.548
|
0.285
|
0.51
|
0.2014
|
MP
|
H2CS3
|
data_[H24C12S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5047]
_cell_length_b [6.1502]
_cell_length_c [19.5984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2CS3]
_chemical_formula_sum '[H24 C12 S36]'
_cell_volume [1473.5208]
_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
[
H H0 4 0.0327 0.1527 0.4488 1
H H1 4 0.1314 0.5830 0.7804 1
H H2 4 0.2393 0.5980 0.6469 1
H H3 4 0.2932 0.5166 0.3404 1
H H4 4 0.3654 0.1624 0.9946 1
H H5 4 0.4977 0.5194 0.1416 1
C C6 4 0.0567 0.6473 0.8817 1
C C7 4 0.3174 0.6489 0.5471 1
C C8 4 0.3433 0.1946 0.2943 1
S S9 4 0.0102 0.6904 0.4359 1
S S10 4 0.0673 0.1341 0.3875 1
S S11 4 0.0967 0.7350 0.3097 1
S S12 4 0.2334 0.2109 0.2304 1
S S13 4 0.2595 0.7227 0.1096 1
S S14 4 0.3118 0.1341 0.0473 1
S S15 4 0.3712 0.7003 0.9930 1
S S16 4 0.3831 0.1114 0.8594 1
S S17 4 0.4293 0.5293 0.7985 1
]
|
2.006
|
0.178
|
0.4558
|
0.1432
|
MP
|
Cr3TeO8
|
data_[Cr6Te2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.9801]
_cell_length_b [5.9801]
_cell_length_c [9.1802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Cr3TeO8]
_chemical_formula_sum '[Cr6 Te2 O16]'
_cell_volume [284.3186]
_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 6 0.1707 0.3414 0.2129 1
Te Te1 2 0.3333 0.6667 0.4906 1
O O2 6 0.0440 0.5220 0.3452 1
O O3 6 0.1720 0.3441 0.5969 1
O O4 2 0.0000 0.0000 0.2933 1
O O5 2 0.3333 0.6667 0.1088 1
]
|
0.431
|
0.091
|
0.1858
|
0.0864
|
MP
|
Cs2NaYF6
|
data_[Cs8Na4Y4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.2014]
_cell_length_b [9.2014]
_cell_length_c [9.2014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaYF6]
_chemical_formula_sum '[Cs8 Na4 Y4 F24]'
_cell_volume [779.0456]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Y Y2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2393 1
]
|
6.864
|
0.0
|
0.7533
|
0.0
|
MP
|
XeO3
|
data_[Xe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Xe 2.6000 2.16 0.6200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5313]
_cell_length_b [6.1550]
_cell_length_c [8.2502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [XeO3]
_chemical_formula_sum '[Xe4 O12]'
_cell_volume [280.8801]
_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
[
Xe Xe0 4 0.2170 0.9399 0.1521 1
O O1 4 0.0746 0.5501 0.2573 1
O O2 4 0.0838 0.8237 0.5984 1
O O3 4 0.1097 0.8583 0.9390 1
]
|
2.131
|
0.957
|
0.4693
|
0.4427
|
MP
|
HoIO
|
data_[Ho6I6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9148]
_cell_length_b [3.9148]
_cell_length_c [32.9376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [HoIO]
_chemical_formula_sum '[Ho6 I6 O6]'
_cell_volume [437.1607]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 6 0.0000 0.0000 0.3757 1
I I1 6 0.0000 0.0000 0.1084 1
O O2 6 0.0000 0.0000 0.3074 1
]
|
2.223
|
0.07
|
0.4788
|
0.0706
|
MP
|
NaFe4(MoO4)5
|
data_[Na2Fe8Mo10O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
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 [7.0486]
_cell_length_b [7.1426]
_cell_length_c [18.2319]
_cell_angle_alpha [87.5422]
_cell_angle_beta [87.8792]
_cell_angle_gamma [79.4152]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaFe4(MoO4)5]
_chemical_formula_sum '[Na2 Fe8 Mo10 O40]'
_cell_volume [901.0411]
_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 0.1188 0.3326 0.3016 1
Fe Fe1 2 0.1745 0.0818 0.1132 1
Fe Fe2 2 0.1855 0.8274 0.4927 1
Fe Fe3 2 0.2223 0.5743 0.8749 1
Fe Fe4 2 0.2499 0.3010 0.7335 1
Mo Mo5 2 0.2173 0.8245 0.2847 1
Mo Mo6 2 0.2486 0.5443 0.0869 1
Mo Mo7 2 0.2704 0.3082 0.5284 1
Mo Mo8 2 0.2719 0.0610 0.9041 1
Mo Mo9 2 0.3185 0.7801 0.6911 1
O O10 2 0.0474 0.6648 0.2688 1
O O11 2 0.0871 0.3849 0.1251 1
O O12 2 0.1237 0.1366 0.5026 1
O O13 2 0.1398 0.8769 0.8810 1
O O14 2 0.1620 0.0476 0.2339 1
O O15 2 0.1702 0.7877 0.1110 1
O O16 2 0.1821 0.7985 0.6102 1
O O17 2 0.1972 0.8797 0.3784 1
O O18 2 0.2021 0.5288 0.4788 1
O O19 2 0.2067 0.1185 0.9958 1
O O20 2 0.2244 0.5966 0.7513 1
O O21 2 0.2304 0.2827 0.8450 1
O O22 2 0.2457 0.3485 0.6265 1
O O23 2 0.2517 0.5342 0.9901 1
O O24 2 0.2838 0.0138 0.7308 1
O O25 2 0.4366 0.2929 0.3312 1
O O26 2 0.4629 0.7139 0.2640 1
O O27 2 0.4788 0.0347 0.1044 1
O O28 2 0.4809 0.4589 0.1233 1
O O29 2 0.4857 0.7875 0.4928 1
]
|
1.301
|
0.001
|
0.3649
|
0.0024
|
MP
|
MgCuPd2
|
data_[Mg2Cu2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.7781]
_cell_length_b [11.0076]
_cell_length_c [15.5559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgCuPd2]
_chemical_formula_sum '[Mg2 Cu2 Pd4]'
_cell_volume [1674.3290]
_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
Cu Cu1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2445 0.5000 0.5000 1
]
|
0.254
|
2.231
|
0.1286
|
0.6917
|
MP
|
CaAl2SiO6
|
data_[Ca4Al8Si4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3381]
_cell_length_b [8.7393]
_cell_length_c [9.6907]
_cell_angle_alpha [89.6103]
_cell_angle_beta [74.4914]
_cell_angle_gamma [89.3577]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaAl2SiO6]
_chemical_formula_sum '[Ca4 Al8 Si4 O24]'
_cell_volume [435.5974]
_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 1 0.2457 0.1883 0.5022 1
Ca Ca1 1 0.2531 0.3123 0.0002 1
Ca Ca2 1 0.7441 0.6910 0.0002 1
Ca Ca3 1 0.7553 0.8088 0.4984 1
Al Al4 1 0.0763 0.8995 0.7159 1
Al Al5 1 0.2505 0.9067 0.0010 1
Al Al6 1 0.2665 0.5943 0.4953 1
Al Al7 1 0.4249 0.5960 0.7855 1
Al Al8 1 0.4281 0.9052 0.2847 1
Al Al9 1 0.5745 0.4021 0.2131 1
Al Al10 1 0.7389 0.4090 0.5031 1
Al Al11 1 0.7465 0.0893 0.9993 1
Si Si12 1 0.0752 0.5962 0.2113 1
Si Si13 1 0.5742 0.0942 0.7084 1
Si Si14 1 0.9229 0.4012 0.7904 1
Si Si15 1 0.9233 0.0985 0.2914 1
O O16 1 0.0032 0.4099 0.6118 1
O O17 1 0.0166 0.0867 0.1132 1
O O18 1 0.0538 0.7662 0.1438 1
O O19 1 0.0614 0.7278 0.6281 1
O O20 1 0.1173 0.5115 0.8522 1
O O21 1 0.1182 0.9887 0.3567 1
O O22 1 0.3670 0.5252 0.1432 1
O O23 1 0.3826 0.9845 0.6441 1
O O24 1 0.4381 0.7675 0.8716 1
O O25 1 0.4560 0.7320 0.3668 1
O O26 1 0.4730 0.4142 0.4021 1
O O27 1 0.4839 0.0870 0.8858 1
O O28 1 0.5165 0.9224 0.0967 1
O O29 1 0.5304 0.5781 0.5983 1
O O30 1 0.5518 0.2609 0.6357 1
O O31 1 0.5575 0.2333 0.1229 1
O O32 1 0.6316 0.4741 0.8570 1
O O33 1 0.6327 0.0271 0.3540 1
O O34 1 0.8667 0.0218 0.6464 1
O O35 1 0.8816 0.4882 0.1468 1
O O36 1 0.9372 0.2652 0.3650 1
O O37 1 0.9486 0.2342 0.8626 1
O O38 1 0.9812 0.9227 0.9053 1
O O39 1 0.9927 0.5784 0.3891 1
]
|
4.619
|
0.017
|
0.6533
|
0.0232
|
MP
|
K4Zr3Te17
|
data_[K16Zr12Te68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4100]
_cell_length_b [30.9581]
_cell_length_c [11.9504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4Zr3Te17]
_chemical_formula_sum '[K16 Zr12 Te68]'
_cell_volume [3468.7156]
_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 0.1968 0.2209 0.4355 1
K K1 4 0.2331 0.5190 0.5386 1
K K2 4 0.2571 0.7044 0.5340 1
K K3 4 0.2717 0.0694 0.5219 1
Zr Zr4 4 0.0517 0.6170 0.8359 1
Zr Zr5 4 0.2860 0.1191 0.9935 1
Zr Zr6 4 0.3819 0.6184 0.1757 1
Te Te7 4 0.0239 0.6068 0.5745 1
Te Te8 4 0.0926 0.5248 0.7841 1
Te Te9 4 0.1036 0.7078 0.7940 1
Te Te10 4 0.1167 0.5596 0.0504 1
Te Te11 4 0.1228 0.6170 0.2405 1
Te Te12 4 0.1232 0.6765 0.0487 1
Te Te13 4 0.1267 0.1767 0.0892 1
Te Te14 4 0.1882 0.1788 0.7682 1
Te Te15 4 0.1987 0.0546 0.7839 1
Te Te16 4 0.2991 0.0992 0.2404 1
Te Te17 4 0.3704 0.6125 0.9144 1
Te Te18 4 0.4391 0.6961 0.8649 1
Te Te19 4 0.4770 0.5562 0.3943 1
Te Te20 4 0.4852 0.1058 0.8779 1
Te Te21 4 0.4863 0.6842 0.3795 1
Te Te22 4 0.4933 0.2059 0.3463 1
Te Te23 4 0.4997 0.0285 0.3399 1
]
|
0.856
|
0.235
|
0.2874
|
0.1754
|
MP
|
GdH9C5(NO4)2
|
data_[Gd2H18C10N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.4392]
_cell_length_b [7.3832]
_cell_length_c [6.7199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [GdH9C5(NO4)2]
_chemical_formula_sum '[Gd2 H18 C10 N4 O16]'
_cell_volume [540.7879]
_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
[
Gd Gd0 2 0.0000 0.0501 0.0000 1
H H1 4 0.0172 0.5965 0.1831 1
H H2 4 0.1300 0.4461 0.4667 1
H H3 4 0.1891 0.3993 0.8801 1
H H4 4 0.2199 0.6353 0.5827 1
H H5 2 0.0000 0.9702 0.5000 1
C C6 4 0.0902 0.6742 0.2959 1
C C7 4 0.2373 0.3425 0.0364 1
C C8 2 0.0000 0.1194 0.5000 1
N N9 4 0.1531 0.5788 0.4603 1
O O10 4 0.0051 0.1996 0.3350 1
O O11 4 0.1087 0.8376 0.2642 1
O O12 4 0.1523 0.8854 0.8779 1
O O13 4 0.1754 0.2374 0.1170 1
]
|
3.035
|
0.118
|
0.551
|
0.1053
|
MP
|
RbLa(ClO)4
|
data_[Rb2La2Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.2881]
_cell_length_b [8.8229]
_cell_length_c [8.2409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [RbLa(ClO)4]
_chemical_formula_sum '[Rb2 La2 Cl8 O8]'
_cell_volume [529.9107]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.5000 0.4046 1
La La1 2 0.0000 0.0000 0.0908 1
Cl Cl2 4 0.1493 0.1634 0.3436 1
Cl Cl3 4 0.1629 0.2914 0.9119 1
O O4 4 0.0564 0.9477 0.6777 1
O O5 4 0.2385 0.1132 0.9325 1
]
|
1.498
|
0.593
|
0.3934
|
0.3304
|
MP
|
NaYTiNbO6F
|
data_[Na4Y4Ti4Nb4O24F4]
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
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [7.3352]
_cell_length_b [7.3352]
_cell_length_c [10.3688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [NaYTiNbO6F]
_chemical_formula_sum '[Na4 Y4 Ti4 Nb4 O24 F4]'
_cell_volume [557.8993]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2340 0.5000 1
Y Y1 4 0.2163 0.5000 0.2500 1
Ti Ti2 4 0.2668 0.5000 0.7500 1
Nb Nb3 4 0.0000 0.2608 0.0000 1
O O4 8 0.0509 0.4539 0.8667 1
O O5 8 0.2510 0.2782 0.0756 1
O O6 4 0.0644 0.0644 0.8750 1
O O7 4 0.4540 0.4540 0.8750 1
F F8 4 0.2527 0.2527 0.3750 1
]
|
2.851
|
0.055
|
0.5362
|
0.0585
|
MP
|
Gd2MoO6
|
data_[Gd16Mo8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.6822]
_cell_length_b [11.3017]
_cell_length_c [5.4771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Gd2MoO6]
_chemical_formula_sum '[Gd16 Mo8 O48]'
_cell_volume [981.4348]
_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
[
Gd Gd0 8 0.1691 0.3840 0.3804 1
Gd Gd1 4 0.0000 0.1354 0.2500 1
Gd Gd2 4 0.0000 0.3915 0.7500 1
Mo Mo3 8 0.1538 0.1426 0.9403 1
O O4 8 0.0731 0.2639 0.0853 1
O O5 8 0.0800 0.0327 0.9843 1
O O6 8 0.0918 0.4830 0.5785 1
O O7 8 0.1055 0.2214 0.6347 1
O O8 8 0.2279 0.2031 0.2406 1
O O9 8 0.2343 0.0538 0.8627 1
]
|
2.175
|
0.0
|
0.4738
|
0.0
|
MP
|
ZnHg3Se3Br2
|
data_[Zn2Hg6Se6Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6734]
_cell_length_b [9.6698]
_cell_length_c [9.9412]
_cell_angle_alpha [108.7417]
_cell_angle_beta [107.2171]
_cell_angle_gamma [102.3256]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnHg3Se3Br2]
_chemical_formula_sum '[Zn2 Hg6 Se6 Br4]'
_cell_volume [627.1976]
_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 0.4120 0.3160 0.3612 1
Hg Hg1 1 0.0000 0.0000 0.5000 1
Hg Hg2 1 0.0000 0.5000 0.0000 1
Hg Hg3 1 0.0000 0.5000 0.5000 1
Hg Hg4 1 0.5000 0.0000 0.0000 1
Hg Hg5 1 0.5000 0.0000 0.5000 1
Hg Hg6 1 0.5000 0.5000 0.0000 1
Se Se7 2 0.2124 0.0537 0.3520 1
Se Se8 2 0.2729 0.5350 0.4056 1
Se Se9 2 0.3494 0.2048 0.0846 1
Br Br10 2 0.1825 0.3578 0.7537 1
Br Br11 2 0.2973 0.7295 0.1077 1
]
|
0.793
|
0.165
|
0.2745
|
0.1354
|
MP
|
MnO2
|
data_[Mn6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5618]
_cell_length_b [2.9325]
_cell_length_c [4.6666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnO2]
_chemical_formula_sum '[Mn6 O12]'
_cell_volume [184.9635]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1575 0.5000 0.5369 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0744 0.5000 0.8580 1
O O3 4 0.0873 0.0000 0.3514 1
O O4 4 0.2352 0.0000 0.7128 1
]
|
0.541
|
0.0
|
0.2159
|
0.0
|
MP
|
Fe3(OF2)2
|
data_[Fe6O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P1]
_cell_length_a [4.7852]
_cell_length_b [5.7229]
_cell_length_c [7.8727]
_cell_angle_alpha [85.2583]
_cell_angle_beta [89.4736]
_cell_angle_gamma [88.9922]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe3(OF2)2]
_chemical_formula_sum '[Fe6 O4 F8]'
_cell_volume [214.8172]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0005 0.3381 0.6738 1
Fe Fe1 1 0.0081 0.6495 0.3062 1
Fe Fe2 1 0.4623 0.1883 0.3521 1
Fe Fe3 1 0.5052 0.8277 0.6615 1
Fe Fe4 1 0.5277 0.5074 0.0007 1
Fe Fe5 1 0.9898 0.9914 0.0037 1
O O6 1 0.3071 0.4604 0.2275 1
O O7 1 0.3119 0.1223 0.5711 1
O O8 1 0.6788 0.5442 0.7662 1
O O9 1 0.7978 0.6941 0.1059 1
F F10 1 0.1952 0.6476 0.5484 1
F F11 1 0.2094 0.9591 0.2429 1
F F12 1 0.2110 0.2967 0.9127 1
F F13 1 0.3030 0.7995 0.8955 1
F F14 1 0.6931 0.1981 0.1121 1
F F15 1 0.7072 0.8749 0.4298 1
F F16 1 0.7935 0.0237 0.7655 1
F F17 1 0.7985 0.3770 0.4244 1
]
|
0.318
|
0.101
|
0.1508
|
0.0936
|
MP
|
RbYP2O7
|
data_[Rb4Y4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
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 [7.8783]
_cell_length_b [11.1000]
_cell_length_c [8.8224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbYP2O7]
_chemical_formula_sum '[Rb4 Y4 P8 O28]'
_cell_volume [741.8216]
_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 0.1878 0.6779 0.0661 1
Y Y1 4 0.2352 0.0985 0.2510 1
P P2 4 0.1282 0.1004 0.8149 1
P P3 4 0.4337 0.1355 0.6872 1
O O4 4 0.0051 0.0036 0.7187 1
O O5 4 0.0757 0.2268 0.7467 1
O O6 4 0.1431 0.0930 0.9897 1
O O7 4 0.3239 0.0687 0.7965 1
O O8 4 0.3315 0.1100 0.5165 1
O O9 4 0.3845 0.5758 0.7647 1
O O10 4 0.4478 0.2308 0.2319 1
]
|
5.168
|
0.0
|
0.6814
|
0.0
|
MP
|
CaH4Se2O9
|
data_[Ca4H16Se8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9108]
_cell_length_b [15.4544]
_cell_length_c [8.3345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaH4Se2O9]
_chemical_formula_sum '[Ca4 H16 Se8 O36]'
_cell_volume [760.8200]
_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 0.2266 0.1033 0.0753 1
H H1 4 0.1588 0.2053 0.5004 1
H H2 4 0.1725 0.2073 0.6876 1
H H3 4 0.2535 0.5081 0.9778 1
H H4 4 0.4653 0.7081 0.8999 1
Se Se5 4 0.2369 0.5751 0.2274 1
Se Se6 4 0.2740 0.6305 0.7052 1
O O7 4 0.0047 0.6332 0.1911 1
O O8 4 0.0229 0.6630 0.6336 1
O O9 4 0.2053 0.5256 0.4025 1
O O10 4 0.2426 0.0126 0.5915 1
O O11 4 0.2428 0.2317 0.5917 1
O O12 4 0.2709 0.5264 0.7585 1
O O13 4 0.3026 0.6880 0.8860 1
O O14 4 0.4746 0.6304 0.2219 1
O O15 4 0.4923 0.6575 0.5987 1
]
|
3.339
|
0.009
|
0.5738
|
0.014
|
MP
|
LiCdIn2
|
data_[Li2Cd2In4]
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
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.4016]
_cell_length_b [11.9281]
_cell_length_c [16.8870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiCdIn2]
_chemical_formula_sum '[Li2 Cd2 In4]'
_cell_volume [2296.6235]
_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 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.0000 0.5000 0.5000 1
In In2 4 0.2488 0.0000 0.0000 1
]
|
0.102
|
1.14
|
0.0654
|
0.4893
|
MP
|
Ca2Fe3Si3O14
|
data_[Ca8Fe12Si12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [C2/m]
_cell_length_a [20.0518]
_cell_length_b [6.0355]
_cell_length_c [8.7876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Fe3Si3O14]
_chemical_formula_sum '[Ca8 Fe12 Si12 O56]'
_cell_volume [1056.7171]
_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 0.1545 0.5000 0.1739 1
Ca Ca1 4 0.1601 0.0000 0.7467 1
Fe Fe2 8 0.0063 0.2542 0.7450 1
Fe Fe3 4 0.2500 0.2500 0.5000 1
Si Si4 4 0.0923 0.0000 0.0571 1
Si Si5 4 0.0981 0.5000 0.5361 1
Si Si6 4 0.2473 0.0000 0.1606 1
O O7 8 0.0735 0.2241 0.1443 1
O O8 8 0.0864 0.2765 0.6358 1
O O9 8 0.2470 0.2304 0.2662 1
O O10 4 0.0242 0.0000 0.3713 1
O O11 4 0.0353 0.5000 0.8621 1
O O12 4 0.0451 0.5000 0.3784 1
O O13 4 0.0588 0.0000 0.8764 1
O O14 4 0.1740 0.5000 0.4750 1
O O15 4 0.1742 0.0000 0.0427 1
O O16 4 0.1930 0.5000 0.9446 1
O O17 4 0.1939 0.0000 0.5026 1
]
|
0.025
|
0.107
|
0.0219
|
0.0978
|
MP
|
SmYO3
|
data_[Sm4Y4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.0096]
_cell_length_b [5.8791]
_cell_length_c [8.5086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SmYO3]
_chemical_formula_sum '[Sm4 Y4 O12]'
_cell_volume [300.6167]
_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
[
Sm Sm0 4 0.0339 0.4952 0.0191 1
Y Y1 4 0.0213 0.9988 0.2869 1
O O2 4 0.0855 0.1328 0.5463 1
O O3 4 0.1231 0.6510 0.7482 1
O O4 4 0.2379 0.7070 0.3878 1
]
|
4.285
|
0.064
|
0.6347
|
0.0659
|
MP
|
ReH22C4S4N8Cl8O3
|
data_[Re4H88C16S16N32Cl32O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.7947]
_cell_length_b [17.0111]
_cell_length_c [9.0723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ReH22C4S4N8Cl8O3]
_chemical_formula_sum '[Re4 H88 C16 S16 N32 Cl32 O12]'
_cell_volume [2746.2626]
_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 0.0614 0.7500 0.8404 1
H H1 8 0.0282 0.1244 0.5941 1
H H2 8 0.0303 0.0591 0.2548 1
H H3 8 0.0463 0.5062 0.6717 1
H H4 8 0.0640 0.6665 0.3914 1
H H5 8 0.1405 0.5581 0.9995 1
H H6 8 0.1547 0.5072 0.8335 1
H H7 8 0.1891 0.1258 0.8412 1
H H8 8 0.1916 0.2030 0.5234 1
H H9 8 0.2006 0.1725 0.0172 1
H H10 4 0.1370 0.7500 0.1124 1
H H11 4 0.1800 0.2500 0.2444 1
H H12 4 0.2023 0.7500 0.9856 1
H H13 4 0.2407 0.7500 0.6711 1
C C14 8 0.0528 0.5533 0.3214 1
C C15 8 0.1716 0.0568 0.0200 1
S S16 8 0.1504 0.5544 0.2740 1
S S17 8 0.1718 0.0598 0.2169 1
N N18 8 0.0097 0.0089 0.3013 1
N N19 8 0.0281 0.6191 0.3810 1
N N20 8 0.1538 0.5073 0.9463 1
N N21 8 0.1917 0.1226 0.9547 1
Cl Cl22 8 0.0023 0.6510 0.9816 1
Cl Cl23 8 0.1323 0.6531 0.7137 1
Cl Cl24 8 0.1543 0.0838 0.6112 1
Cl Cl25 4 0.0345 0.2500 0.3401 1
Cl Cl26 4 0.1541 0.7500 0.3327 1
O O27 4 0.1453 0.7500 0.0025 1
O O28 4 0.2055 0.2500 0.1480 1
O O29 4 0.2117 0.2500 0.4722 1
]
|
1.349
|
0.085
|
0.3721
|
0.082
|
MP
|
PrSO
|
data_[Pr8S8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [13.1598]
_cell_length_b [5.9076]
_cell_length_c [5.9024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [PrSO]
_chemical_formula_sum '[Pr8 S8 O8]'
_cell_volume [458.8685]
_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
[
Pr Pr0 8 0.1615 0.0000 0.5000 1
S S1 8 0.0000 0.1265 0.8734 1
O O2 8 0.2500 0.2456 0.2500 1
]
|
1.409
|
0.0
|
0.3808
|
0.0
|
MP
|
LiCoCuF6
|
data_[Li2Co2Cu2F12]
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
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [4.6133]
_cell_length_b [4.6133]
_cell_length_c [9.4645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [LiCoCuF6]
_chemical_formula_sum '[Li2 Co2 Cu2 F12]'
_cell_volume [201.4302]
_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 0.0000 0.0000 0.6661 1
Co Co1 2 0.0000 0.0000 0.3314 1
Cu Cu2 2 0.0000 0.0000 0.9991 1
F F3 4 0.1967 0.8033 0.1760 1
F F4 4 0.2053 0.7947 0.4912 1
F F5 4 0.2140 0.7860 0.8345 1
]
|
0.062
|
0.013
|
0.0446
|
0.0188
|
MP
|
CsIOF4
|
data_[Cs4I4O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3303]
_cell_length_b [6.1536]
_cell_length_c [15.7993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsIOF4]
_chemical_formula_sum '[Cs4 I4 O4 F16]'
_cell_volume [615.4522]
_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 0.2207 0.2500 0.8968 1
I I1 4 0.2257 0.2500 0.1605 1
O O2 4 0.0106 0.7500 0.8996 1
F F3 8 0.1021 0.0184 0.2375 1
F F4 8 0.1522 0.5217 0.5841 1
]
|
4.951
|
0.0
|
0.6707
|
0.0
|
MP
|
RbBr
|
data_[Rb4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0279]
_cell_length_b [7.0279]
_cell_length_c [7.0279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [RbBr]
_chemical_formula_sum '[Rb4 Br4]'
_cell_volume [347.1221]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.0000 1
Br Br1 4 0.0000 0.0000 0.5000 1
]
|
4.192
|
0.0
|
0.6293
|
0.0
|
MP
|
MoSe2
|
data_[Mo2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.3269]
_cell_length_b [3.3269]
_cell_length_c [25.4514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MoSe2]
_chemical_formula_sum '[Mo2 Se4]'
_cell_volume [243.9691]
_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
[
Mo Mo0 2 0.3333 0.6667 0.8482 1
Se Se1 2 0.3333 0.6667 0.2175 1
Se Se2 2 0.3333 0.6667 0.0861 1
]
|
1.425
|
0.008
|
0.3831
|
0.0128
|
MP
|
Dy2Sn2O7
|
data_[Dy16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.4976]
_cell_length_b [10.4976]
_cell_length_c [10.4976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Dy2Sn2O7]
_chemical_formula_sum '[Dy16 Sn16 O56]'
_cell_volume [1156.8268]
_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
[
Dy Dy0 16 0.1250 0.1250 0.6250 1
Sn Sn1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2143 1
O O3 8 0.0000 0.0000 0.5000 1
]
|
2.712
|
0.0
|
0.5245
|
0.0
|
MP
|
Zn4SO13
|
data_[Zn8S2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0924]
_cell_length_b [8.2345]
_cell_length_c [10.0076]
_cell_angle_alpha [103.1471]
_cell_angle_beta [100.1549]
_cell_angle_gamma [118.7086]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn4SO13]
_chemical_formula_sum '[Zn8 S2 O26]'
_cell_volume [536.7868]
_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 0.0912 0.1019 0.2010 1
Zn Zn1 2 0.1388 0.7240 0.0080 1
Zn Zn2 2 0.2883 0.4265 0.9991 1
Zn Zn3 2 0.4180 0.1382 0.0123 1
S S4 2 0.4716 0.8293 0.3147 1
O O5 2 0.0304 0.3235 0.4884 1
O O6 2 0.0594 0.4440 0.9064 1
O O7 2 0.1087 0.2804 0.0988 1
O O8 2 0.1808 0.1236 0.8899 1
O O9 2 0.2104 0.3775 0.5164 1
O O10 2 0.2566 0.0053 0.1453 1
O O11 2 0.2629 0.2927 0.4156 1
O O12 2 0.3171 0.0956 0.6160 1
O O13 2 0.3325 0.8556 0.9100 1
O O14 2 0.3382 0.6792 0.3663 1
O O15 2 0.4119 0.7406 0.1503 1
O O16 2 0.4419 0.0000 0.3462 1
O O17 2 0.4713 0.5725 0.9015 1
]
|
0.045
|
0.73
|
0.0347
|
0.3764
|
MP
|
NaFeAsCO7
|
data_[Na2Fe2As2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3975]
_cell_length_b [6.6817]
_cell_length_c [9.3521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6599]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaFeAsCO7]
_chemical_formula_sum '[Na2 Fe2 As2 C2 O14]'
_cell_volume [336.9152]
_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 0.2327 0.4826 0.7694 1
Fe Fe1 2 0.2074 0.2628 0.3521 1
As As2 2 0.2778 0.7536 0.4284 1
C C3 2 0.2755 0.2458 0.0824 1
O O4 2 0.0575 0.2487 0.1342 1
O O5 2 0.1334 0.7403 0.5884 1
O O6 2 0.1988 0.9578 0.3259 1
O O7 2 0.2124 0.5512 0.3226 1
O O8 2 0.3075 0.2515 0.9504 1
O O9 2 0.4054 0.2650 0.5298 1
O O10 2 0.4590 0.2386 0.1774 1
]
|
0.096
|
0.049
|
0.0624
|
0.0535
|
MP
|
VF4
|
data_[V4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5486]
_cell_length_b [5.0807]
_cell_length_c [7.5311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VF4]
_chemical_formula_sum '[V4 F16]'
_cell_volume [280.8057]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1990 0.7461 0.8102 1
F F1 4 0.0347 0.0520 0.7162 1
F F2 4 0.1845 0.6424 0.5551 1
F F3 4 0.3048 0.0514 0.3985 1
F F4 4 0.3858 0.5495 0.3079 1
]
|
1.701
|
0.016
|
0.42
|
0.0221
|
MP
|
CuC2S2(OF)6
|
data_[Cu1C2S2O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8724]
_cell_length_b [5.1038]
_cell_length_c [10.9137]
_cell_angle_alpha [87.5583]
_cell_angle_beta [77.7106]
_cell_angle_gamma [62.3419]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuC2S2(OF)6]
_chemical_formula_sum '[Cu1 C2 S2 O6 F6]'
_cell_volume [234.3844]
_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
[
Cu Cu0 1 0.5000 0.5000 0.0000 1
C C1 2 0.0515 0.7193 0.6718 1
S S2 2 0.0507 0.2350 0.1519 1
O O3 2 0.0966 0.9419 0.1231 1
O O4 2 0.2244 0.5142 0.8851 1
O O5 2 0.3414 0.2705 0.1196 1
F F6 2 0.0755 0.4616 0.6323 1
F F7 2 0.1790 0.0529 0.3726 1
F F8 2 0.3301 0.7231 0.6285 1
]
|
0.243
|
0.177
|
0.1246
|
0.1426
|
MP
|
Ba4I6O
|
data_[Ba8I12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [11.0698]
_cell_length_b [11.0698]
_cell_length_c [8.6263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ba4I6O]
_chemical_formula_sum '[Ba8 I12 O2]'
_cell_volume [915.4524]
_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 6 0.2045 0.7955 0.6300 1
Ba Ba1 2 0.3333 0.6667 0.0237 1
I I2 6 0.0664 0.5332 0.3271 1
I I3 6 0.1394 0.2789 0.0108 1
O O4 2 0.3333 0.6667 0.7245 1
]
|
3.979
|
0.0
|
0.6165
|
0.0
|
MP
|
Na6Ca3MnC6(O9F)2
|
data_[Na6Ca3Mn1C6O18F2]
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
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0965]
_cell_length_b [8.0645]
_cell_length_c [8.9489]
_cell_angle_alpha [63.3293]
_cell_angle_beta [85.0422]
_cell_angle_gamma [79.0140]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na6Ca3MnC6(O9F)2]
_chemical_formula_sum '[Na6 Ca3 Mn1 C6 O18 F2]'
_cell_volume [449.2675]
_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 0.0183 0.7522 0.6526 1
Na Na1 1 0.1811 0.8284 0.2289 1
Na Na2 1 0.1832 0.0468 0.7839 1
Na Na3 1 0.5168 0.4071 0.3445 1
Na Na4 1 0.6801 0.0551 0.7709 1
Na Na5 1 0.6811 0.8316 0.2183 1
Ca Ca6 1 0.0302 0.3687 0.3811 1
Ca Ca7 1 0.3467 0.3206 0.9764 1
Ca Ca8 1 0.8450 0.2978 0.0202 1
Mn Mn9 1 0.5349 0.7491 0.6223 1
C C10 1 0.3080 0.0598 0.3881 1
C C11 1 0.3133 0.4514 0.6099 1
C C12 1 0.4966 0.6788 0.9873 1
C C13 1 0.7991 0.4491 0.6171 1
C C14 1 0.8045 0.0532 0.3904 1
C C15 1 0.9948 0.6748 0.0064 1
O O16 1 0.0436 0.5151 0.9941 1
O O17 1 0.2045 0.0308 0.5215 1
O O18 1 0.2286 0.5241 0.4661 1
O O19 1 0.3050 0.2325 0.2730 1
O O20 1 0.3199 0.5579 0.6863 1
O O21 1 0.3888 0.2761 0.6831 1
O O22 1 0.4128 0.9194 0.3692 1
O O23 1 0.4667 0.7167 0.1133 1
O O24 1 0.4777 0.8139 0.8342 1
O O25 1 0.5456 0.5040 0.0108 1
O O26 1 0.7102 0.5449 0.4751 1
O O27 1 0.7197 0.9811 0.5347 1
O O28 1 0.7859 0.5228 0.7227 1
O O29 1 0.8031 0.2365 0.3129 1
O O30 1 0.8907 0.9514 0.3200 1
O O31 1 0.9008 0.2845 0.6543 1
O O32 1 0.9682 0.8322 0.8746 1
O O33 1 0.9741 0.6679 0.1551 1
F F34 1 0.1362 0.1314 0.0020 1
F F35 1 0.6352 0.1320 0.9986 1
]
|
4.437
|
0.0
|
0.6434
|
0.0
|
MP
|
K8Zr6BBr20
|
data_[K32Zr24B4Br80]
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
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [16.5224]
_cell_length_b [16.5224]
_cell_length_c [16.5224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K8Zr6BBr20]
_chemical_formula_sum '[K32 Zr24 B4 Br80]'
_cell_volume [4510.4369]
_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 32 0.1397 0.1397 0.3603 1
Zr Zr1 24 0.0000 0.0000 0.1410 1
B B2 4 0.0000 0.0000 0.0000 1
Br Br3 48 0.0000 0.1646 0.1646 1
Br Br4 24 0.0000 0.0000 0.3175 1
Br Br5 8 0.2500 0.2500 0.2500 1
]
|
0.055
|
0.0
|
0.0406
|
0.0
|
MP
|
Na2LiN
|
data_[Na4Li2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0809]
_cell_length_b [4.0809]
_cell_length_c [6.1296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Na2LiN]
_chemical_formula_sum '[Na4 Li2 N2]'
_cell_volume [102.0815]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.5000 1
Na Na1 2 0.0000 0.5000 0.2022 1
Li Li2 2 0.0000 0.0000 0.0000 1
N N3 2 0.0000 0.5000 0.7927 1
]
|
0.427
|
0.375
|
0.1846
|
0.2438
|
MP
|
TeH20C6(NCl3)2
|
data_[Te4H80C24N8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.5580]
_cell_length_b [12.5580]
_cell_length_c [12.5580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [TeH20C6(NCl3)2]
_chemical_formula_sum '[Te4 H80 C24 N8 Cl24]'
_cell_volume [1980.4412]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0000 0.0000 0.0000 1
H H1 24 0.0727 0.2419 0.3030 1
H H2 24 0.1302 0.1537 0.6515 1
H H3 24 0.1392 0.7008 0.2642 1
H H4 8 0.1563 0.1563 0.1563 1
C C5 24 0.1533 0.2101 0.3115 1
N N6 8 0.2039 0.2039 0.2039 1
Cl Cl7 24 0.0257 0.7005 0.4651 1
]
|
3.152
|
0.061
|
0.56
|
0.0635
|
MP
|
Li4Mn5O12
|
data_[Li16Mn20O48]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.2700]
_cell_length_b [8.2410]
_cell_length_c [13.0212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1974]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4Mn5O12]
_chemical_formula_sum '[Li16 Mn20 O48]'
_cell_volume [843.0534]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1629 0.3773 0.5797 1
Li Li1 4 0.0000 0.0000 0.0000 1
Li Li2 4 0.0000 0.1187 0.7500 1
Mn Mn3 8 0.0820 0.2488 0.1637 1
Mn Mn4 8 0.1676 0.4986 0.3351 1
Mn Mn5 4 0.2500 0.2500 0.0000 1
O O6 8 0.0244 0.2503 0.0135 1
O O7 8 0.0725 0.4845 0.1758 1
O O8 8 0.1039 0.0207 0.1688 1
O O9 8 0.1490 0.2652 0.3262 1
O O10 8 0.1840 0.2630 0.8415 1
O O11 8 0.2445 0.4812 0.9864 1
]
|
1.011
|
0.0
|
0.3169
|
0.0
|
MP
|
CuBiPbS3
|
data_[Cu4Bi4Pb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8506]
_cell_length_b [4.0651]
_cell_length_c [11.3354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuBiPbS3]
_chemical_formula_sum '[Cu4 Bi4 Pb4 S12]'
_cell_volume [546.0729]
_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 0.2338 0.2500 0.2076 1
Bi Bi1 4 0.0170 0.2500 0.6826 1
Pb Pb2 4 0.1675 0.7500 0.9894 1
S S3 4 0.0472 0.2500 0.1443 1
S S4 4 0.1216 0.7500 0.5568 1
S S5 4 0.2150 0.2500 0.7988 1
]
|
0.614
|
0.009
|
0.2342
|
0.014
|
MP
|
Hg4OF6
|
data_[Hg8O2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [7.9268]
_cell_length_b [7.9268]
_cell_length_c [6.1682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Hg4OF6]
_chemical_formula_sum '[Hg8 O2 F12]'
_cell_volume [335.6457]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 6 0.1823 0.3646 0.5003 1
Hg Hg1 2 0.3333 0.6667 0.9759 1
O O2 2 0.3333 0.6667 0.6277 1
F F3 6 0.0801 0.5400 0.2266 1
F F4 6 0.1274 0.2548 0.8955 1
]
|
0.204
|
0.0
|
0.1098
|
0.0
|
MP
|
La2CdHg
|
data_[La4Cd2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.7358]
_cell_length_b [12.1905]
_cell_length_c [17.9230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [La2CdHg]
_chemical_formula_sum '[La4 Cd2 Hg2]'
_cell_volume [2564.1437]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2477 0.5000 0.5000 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.5000 1
]
|
0.04
|
2.213
|
0.0316
|
0.6891
|
MP
|
Na6WN4
|
data_[Na12W2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [7.5286]
_cell_length_b [7.5286]
_cell_length_c [5.8196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Na6WN4]
_chemical_formula_sum '[Na12 W2 N8]'
_cell_volume [329.8495]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2059 0.2059 0.5000 1
Na Na1 4 0.0000 0.5000 0.3625 1
W W2 2 0.0000 0.0000 0.0000 1
N N3 8 0.0000 0.2153 0.1760 1
]
|
1.247
|
0.0
|
0.3565
|
0.0
|
MP
|
Ce3Th4O14
|
data_[Ce6Th8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4250]
_cell_length_b [5.5588]
_cell_length_c [8.7892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3Th4O14]
_chemical_formula_sum '[Ce6 Th8 O28]'
_cell_volume [600.9746]
_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
[
Ce Ce0 4 0.0709 0.5000 0.7148 1
Ce Ce1 2 0.0000 0.0000 0.0000 1
Th Th2 4 0.1419 0.0000 0.4281 1
Th Th3 4 0.2140 0.5000 0.1418 1
O O4 8 0.0694 0.2498 0.2129 1
O O5 8 0.1410 0.2497 0.9277 1
O O6 8 0.2130 0.2524 0.6439 1
O O7 4 0.0000 0.2551 0.5000 1
]
|
1.931
|
0.006
|
0.4474
|
0.0101
|
MP
|
Ba3Mo2(P2O9)2
|
data_[Ba6Mo4P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mo 2.1600 1.4500 0.7750
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 [4.9268]
_cell_length_b [9.3659]
_cell_length_c [18.2656]
_cell_angle_alpha [88.3076]
_cell_angle_beta [88.2097]
_cell_angle_gamma [78.5183]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba3Mo2(P2O9)2]
_chemical_formula_sum '[Ba6 Mo4 P8 O36]'
_cell_volume [825.3387]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0917 0.4047 0.8537 1
Ba Ba1 2 0.2262 0.0032 0.2520 1
Ba Ba2 2 0.4623 0.5913 0.6534 1
Mo Mo3 2 0.1704 0.2263 0.0513 1
Mo Mo4 2 0.3071 0.7664 0.4475 1
P P5 2 0.1339 0.2878 0.6786 1
P P6 2 0.2391 0.1410 0.4345 1
P P7 2 0.2999 0.8474 0.0698 1
P P8 2 0.3703 0.7341 0.8228 1
O O9 2 0.0281 0.4445 0.7058 1
O O10 2 0.0517 0.1401 0.5037 1
O O11 2 0.0691 0.7294 0.8542 1
O O12 2 0.1084 0.2356 0.3702 1
O O13 2 0.1190 0.7760 0.3474 1
O O14 2 0.1479 0.0076 0.0757 1
O O15 2 0.1593 0.7621 0.0152 1
O O16 2 0.2022 0.4066 0.0368 1
O O17 2 0.2666 0.1856 0.7402 1
O O18 2 0.2748 0.5873 0.4655 1
O O19 2 0.3071 0.7710 0.1453 1
O O20 2 0.3297 0.3021 0.6112 1
O O21 2 0.3374 0.8227 0.7499 1
O O22 2 0.3422 0.9817 0.4099 1
O O23 2 0.3947 0.1581 0.9580 1
O O24 2 0.4816 0.4246 0.1884 1
O O25 2 0.4882 0.1787 0.1235 1
O O26 2 0.4997 0.2025 0.4573 1
]
|
2.391
|
0.0
|
0.4953
|
0.0
|
MP
|
EuP7
|
data_[Eu4P28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7102]
_cell_length_b [5.7560]
_cell_length_c [13.3802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [EuP7]
_chemical_formula_sum '[Eu4 P28]'
_cell_volume [683.1321]
_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
[
Eu Eu0 4 0.2479 0.1070 0.7855 1
P P1 4 0.0052 0.0410 0.0851 1
P P2 4 0.0381 0.2035 0.3626 1
P P3 4 0.2109 0.0541 0.5415 1
P P4 4 0.2160 0.7071 0.4698 1
P P5 4 0.3643 0.5951 0.7778 1
P P6 4 0.4157 0.5669 0.6385 1
P P7 4 0.4178 0.2186 0.5651 1
]
|
0.376
|
0.0
|
0.1693
|
0.0
|
MP
|
Lu2Ge2O7
|
data_[Lu8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [6.7606]
_cell_length_b [6.7606]
_cell_length_c [12.2955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Lu2Ge2O7]
_chemical_formula_sum '[Lu8 Ge8 O28]'
_cell_volume [561.9825]
_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
[
Lu Lu0 8 0.1272 0.3566 0.1146 1
Ge Ge1 8 0.1006 0.1486 0.6328 1
O O2 8 0.0374 0.0806 0.8707 1
O O3 8 0.0667 0.6621 0.1798 1
O O4 8 0.1424 0.3235 0.2935 1
O O5 4 0.1961 0.1961 0.5000 1
]
|
3.707
|
0.0
|
0.5991
|
0.0
|
MP
|
VCdCoO5
|
data_[V4Cd4Co4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0080]
_cell_length_b [5.9409]
_cell_length_c [8.8415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VCdCoO5]
_chemical_formula_sum '[V4 Cd4 Co4 O20]'
_cell_volume [420.6334]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1521 0.2500 0.8178 1
Cd Cd1 4 0.1336 0.2500 0.1808 1
Co Co2 4 0.0000 0.0000 0.5000 1
O O3 8 0.1342 0.0049 0.7057 1
O O4 4 0.0064 0.2500 0.9603 1
O O5 4 0.1191 0.2500 0.4269 1
O O6 4 0.1510 0.7500 0.4073 1
]
|
1.537
|
0.072
|
0.3987
|
0.0722
|
MP
|
BeH14(I2O9)2
|
data_[Be4H56I16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
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 [Pnma]
_cell_length_a [7.8879]
_cell_length_b [24.8749]
_cell_length_c [8.6552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BeH14(I2O9)2]
_chemical_formula_sum '[Be4 H56 I16 O72]'
_cell_volume [1698.2568]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.2019 0.7500 0.3813 1
H H1 8 0.0111 0.5992 0.1461 1
H H2 8 0.0416 0.2173 0.5005 1
H H3 8 0.0423 0.0973 0.6762 1
H H4 8 0.0910 0.2174 0.0528 1
H H5 8 0.1241 0.6665 0.2718 1
H H6 8 0.1484 0.6680 0.8905 1
H H7 8 0.1756 0.1712 0.7882 1
I I8 8 0.0348 0.1166 0.2916 1
I I9 8 0.2348 0.5076 0.0202 1
O O10 8 0.0202 0.1221 0.7641 1
O O11 8 0.0216 0.6691 0.8717 1
O O12 8 0.0626 0.5560 0.9798 1
O O13 8 0.0827 0.0557 0.5033 1
O O14 8 0.1393 0.1666 0.4134 1
O O15 8 0.1785 0.6168 0.6287 1
O O16 8 0.2187 0.6934 0.2868 1
O O17 8 0.2228 0.5065 0.2298 1
O O18 4 0.0089 0.7500 0.4491 1
O O19 4 0.1403 0.2500 0.0019 1
]
|
3.318
|
0.0
|
0.5723
|
0.0
|
MP
|
CdTe
|
data_[Cd3Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.6247]
_cell_length_b [4.6247]
_cell_length_c [10.5000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [CdTe]
_chemical_formula_sum '[Cd3 Te3]'
_cell_volume [194.4824]
_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
[
Cd Cd0 3 0.0000 0.5064 0.6667 1
Te Te1 3 0.0000 0.5029 0.1667 1
]
|
0.022
|
0.113
|
0.0198
|
0.1019
|
MP
|
ZnS
|
data_[Zn21S21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8592]
_cell_length_b [3.8592]
_cell_length_c [66.1352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn21 S21]'
_cell_volume [853.0242]
_cell_formula_units_Z [21]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 3 0.0000 0.0000 0.0000 1
Zn Zn1 3 0.0000 0.0000 0.2857 1
Zn Zn2 3 0.0000 0.0000 0.4286 1
Zn Zn3 3 0.0000 0.0000 0.5238 1
Zn Zn4 3 0.0000 0.0000 0.7143 1
Zn Zn5 3 0.0000 0.0000 0.8095 1
Zn Zn6 3 0.0000 0.0000 0.9048 1
S S7 3 0.0000 0.0000 0.0357 1
S S8 3 0.0000 0.0000 0.3214 1
S S9 3 0.0000 0.0000 0.4643 1
S S10 3 0.0000 0.0000 0.5595 1
S S11 3 0.0000 0.0000 0.7500 1
S S12 3 0.0000 0.0000 0.8452 1
S S13 3 0.0000 0.0000 0.9404 1
]
|
2.04
|
0.013
|
0.4595
|
0.0188
|
MP
|
V3(O2F)2
|
data_[V3O4F2]
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 [5.0957]
_cell_length_b [5.1162]
_cell_length_c [5.5711]
_cell_angle_alpha [91.9576]
_cell_angle_beta [116.3984]
_cell_angle_gamma [118.4539]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V3(O2F)2]
_chemical_formula_sum '[V3 O4 F2]'
_cell_volume [108.6586]
_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 0.2853 0.6244 0.9384 1
V V1 1 0.6559 0.3280 0.0107 1
V V2 1 0.7019 0.8330 0.5652 1
O O3 1 0.1990 0.9185 0.7997 1
O O4 1 0.5077 0.5756 0.7570 1
O O5 1 0.5446 0.5127 0.2335 1
O O6 1 0.8544 0.2504 0.7859 1
F F7 1 0.1746 0.7113 0.2455 1
F F8 1 0.7793 0.0736 0.2599 1
]
|
1.252
|
0.083
|
0.3573
|
0.0805
|
MP
|
CdCl2
|
data_[Cd1Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1181]
_cell_length_b [4.1181]
_cell_length_c [5.7176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [CdCl2]
_chemical_formula_sum '[Cd1 Cl2]'
_cell_volume [96.9637]
_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
[
Cd Cd0 1 0.5000 0.5000 0.5000 1
Cl Cl1 2 0.0000 0.5000 0.2465 1
]
|
3.136
|
0.096
|
0.5588
|
0.09
|
MP
|
CdSnF6
|
data_[Cd3Sn3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.5222]
_cell_length_b [5.5222]
_cell_length_c [14.9193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CdSnF6]
_chemical_formula_sum '[Cd3 Sn3 F18]'
_cell_volume [394.0006]
_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
[
Cd Cd0 3 -0.0000 0.0000 0.5000 1
Sn Sn1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0228 0.6349 0.7446 1
]
|
3.857
|
0.0
|
0.6088
|
0.0
|
MP
|
Cs3NaPb4
|
data_[Cs12Na4Pb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.3888]
_cell_length_b [17.7905]
_cell_length_c [11.3619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs3NaPb4]
_chemical_formula_sum '[Cs12 Na4 Pb16]'
_cell_volume [1493.5326]
_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 0.0000 0.3880 0.0542 1
Cs Cs1 4 0.0000 0.2327 0.7500 1
Na Na2 4 0.0000 0.0000 0.0000 1
Pb Pb3 8 0.0000 0.1723 0.1145 1
Pb Pb4 8 0.2251 0.0478 0.2500 1
]
|
0.475
|
0.0
|
0.1982
|
0.0
|
MP
|
Li4CrF6
|
data_[Li48Cr12F72]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [15.0264]
_cell_length_b [9.1189]
_cell_length_c [10.4629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li4CrF6]
_chemical_formula_sum '[Li48 Cr12 F72]'
_cell_volume [1430.5104]
_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 0.0210 0.3365 0.2720 1
Li Li1 4 0.0220 0.6525 0.7702 1
Li Li2 4 0.1319 0.1627 0.5212 1
Li Li3 4 0.1568 0.6894 0.2665 1
Li Li4 4 0.1610 0.8508 0.4724 1
Li Li5 4 0.1631 0.1337 0.9660 1
Li Li6 4 0.1650 0.3024 0.7677 1
Li Li7 4 0.1684 0.8298 0.0281 1
Li Li8 4 0.1987 0.1455 0.2084 1
Li Li9 4 0.1995 0.8616 0.7154 1
Li Li10 2 0.0000 0.2036 0.0000 1
Li Li11 2 0.0000 0.4891 0.5000 1
Li Li12 2 0.0000 0.8019 0.0000 1
Li Li13 2 0.0000 0.8211 0.5000 1
Cr Cr14 4 0.0012 0.9992 0.7510 1
Cr Cr15 4 0.1549 0.4939 0.0352 1
Cr Cr16 4 0.1743 0.5095 0.5391 1
F F17 4 0.0745 0.1663 0.1701 1
F F18 4 0.0749 0.8104 0.1599 1
F F19 4 0.0751 0.1928 0.6750 1
F F20 4 0.0758 0.8326 0.6733 1
F F21 4 0.0766 0.5000 0.6672 1
F F22 4 0.0768 0.9977 0.4167 1
F F23 4 0.0786 0.9847 0.9209 1
F F24 4 0.0792 0.5087 0.1902 1
F F25 4 0.0834 0.6851 0.4239 1
F F26 4 0.0920 0.3042 0.9189 1
F F27 4 0.0925 0.6632 0.9367 1
F F28 4 0.0956 0.3576 0.4399 1
F F29 4 0.2262 0.9965 0.5844 1
F F30 4 0.2358 0.3329 0.1254 1
F F31 4 0.2392 0.0085 0.0869 1
F F32 4 0.2412 0.6780 0.6320 1
F F33 4 0.2435 0.6867 0.1327 1
F F34 4 0.2490 0.8153 0.3610 1
]
|
2.58
|
0.057
|
0.5128
|
0.0602
|
MP
|
CoRe2(MoS4)2
|
data_[Co2Re4Mo4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Re 1.9000 1.3500 0.7125
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [6.8098]
_cell_length_b [6.8689]
_cell_length_c [9.6796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CoRe2(MoS4)2]
_chemical_formula_sum '[Co2 Re4 Mo4 S16]'
_cell_volume [452.7774]
_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 0.0007 1
Re Re1 4 0.2079 0.0000 0.3955 1
Mo Mo2 4 0.0000 0.2060 0.6024 1
S S3 4 0.0000 0.2677 0.3635 1
S S4 4 0.0000 0.2728 0.8677 1
S S5 4 0.2285 0.5000 0.1334 1
S S6 4 0.2339 0.5000 0.6372 1
]
|
0.061
|
0.079
|
0.044
|
0.0775
|
MP
|
Cs2Li3F5
|
data_[Cs4Li6F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.0504]
_cell_length_b [4.1346]
_cell_length_c [20.4127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Cs2Li3F5]
_chemical_formula_sum '[Cs4 Li6 F10]'
_cell_volume [341.8462]
_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 0.0000 0.0000 0.2683 1
Cs Cs1 2 0.5000 0.0000 0.6185 1
Li Li2 2 0.0000 0.0000 0.0139 1
Li Li3 2 0.0000 0.0000 0.4231 1
Li Li4 2 0.5000 0.0000 0.8773 1
F F5 2 0.0000 0.0000 0.1099 1
F F6 2 0.0000 0.0000 0.5130 1
F F7 2 0.0000 0.0000 0.9148 1
F F8 2 0.5000 0.0000 0.3906 1
F F9 2 0.5000 0.0000 0.7800 1
]
|
5.702
|
0.091
|
0.7062
|
0.0864
|
MP
|
Pr6CoBr10
|
data_[Pr6Co1Br10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Co 1.8800 1.3500 0.7683
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6893]
_cell_length_b [9.4334]
_cell_length_c [9.6083]
_cell_angle_alpha [109.7809]
_cell_angle_beta [107.0439]
_cell_angle_gamma [97.0300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pr6CoBr10]
_chemical_formula_sum '[Pr6 Co1 Br10]'
_cell_volume [607.7026]
_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
[
Pr Pr0 2 0.0206 0.8967 0.6936 1
Pr Pr1 2 0.1212 0.7621 0.0429 1
Pr Pr2 2 0.3701 0.1911 0.1449 1
Co Co3 1 0.0000 0.0000 0.0000 1
Br Br4 2 0.0884 0.8288 0.3655 1
Br Br5 2 0.1932 0.6383 0.7338 1
Br Br6 2 0.2578 0.4608 0.0827 1
Br Br7 2 0.3730 0.2789 0.4685 1
Br Br8 2 0.4495 0.0802 0.8257 1
]
|
0.098
|
0.0
|
0.0634
|
0.0
|
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