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 | Li11V6O5F19 | data_[Li11V6O5F19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1090]
_cell_length_b [5.4802]
_cell_length_c [16.2429]
_cell_angle_alpha [80.5538]
_cell_angle_beta [89.9674]
_cell_angle_gamma [89.5392]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li11V6O5F19]
_chemical_formula_sum '[Li11 V6 O5 F19]'
_cell_volume [448.5917]
_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 0.0024 0.4194 0.0995 1
Li Li1 1 0.0267 0.0763 0.7755 1
Li Li2 1 0.0316 0.1071 0.5399 1
Li Li3 1 0.4634 0.6059 0.5410 1
Li Li4 1 0.4741 0.8313 0.1101 1
Li Li5 1 0.4826 0.5816 0.7731 1
Li Li6 1 0.4829 0.2356 0.1896 1
Li Li7 1 0.5065 0.2158 0.4360 1
Li Li8 1 0.5196 0.1283 0.8893 1
Li Li9 1 0.9844 0.5850 0.8954 1
Li Li10 1 0.9858 0.6864 0.4406 1
V V11 1 0.0132 0.3408 0.3295 1
V V12 1 0.0222 0.6698 0.6728 1
V V13 1 0.4779 0.8061 0.3339 1
V V14 1 0.4787 0.1687 0.6719 1
V V15 1 0.4961 0.4984 0.9981 1
V V16 1 0.9943 0.0005 0.0023 1
O O17 1 0.2053 0.6951 0.0331 1
O O18 1 0.2087 0.3737 0.7055 1
O O19 1 0.2937 0.8735 0.7062 1
O O20 1 0.2981 0.5099 0.3708 1
O O21 1 0.7950 0.3102 0.9672 1
F F22 1 0.1296 0.7468 0.5442 1
F F23 1 0.1379 0.3519 0.2160 1
F F24 1 0.1575 0.0174 0.8877 1
F F25 1 0.1738 0.0041 0.3756 1
F F26 1 0.2968 0.1846 0.0542 1
F F27 1 0.3458 0.4884 0.8845 1
F F28 1 0.3653 0.2460 0.5441 1
F F29 1 0.3867 0.8916 0.2192 1
F F30 1 0.6280 0.8225 0.4477 1
F F31 1 0.6406 0.4938 0.1165 1
F F32 1 0.6641 0.1790 0.7813 1
F F33 1 0.6671 0.1634 0.3091 1
F F34 1 0.6943 0.8192 0.9511 1
F F35 1 0.6955 0.4991 0.6296 1
F F36 1 0.8048 0.9980 0.6296 1
F F37 1 0.8180 0.9839 0.1105 1
F F38 1 0.8196 0.6613 0.3048 1
F F39 1 0.8450 0.6768 0.7842 1
F F40 1 0.8605 0.3223 0.4484 1
] | 0.672 | 0.08 | 0.2479 | 0.0783 |
MP | Sn9(O2F5)2 | data_[Sn18O8F20]
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 [P4/n]
_cell_length_a [10.7503]
_cell_length_b [10.7503]
_cell_length_c [7.6129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [Sn9(O2F5)2]
_chemical_formula_sum '[Sn18 O8 F20]'
_cell_volume [879.8137]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.0705 0.8525 0.3369 1
Sn Sn1 8 0.1135 0.7575 0.8335 1
Sn Sn2 2 0.0000 0.5000 0.1927 1
O O3 8 0.0547 0.8811 0.6278 1
F F4 8 0.1222 0.2854 0.1570 1
F F5 8 0.1380 0.3087 0.6389 1
F F6 2 0.0000 0.0000 0.0000 1
F F7 2 0.0000 0.5000 0.9258 1
] | 2.558 | 0.099 | 0.5109 | 0.0922 |
MP | KLi3PbO4 | data_[K2Li6Pb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0296]
_cell_length_b [6.0297]
_cell_length_c [7.0776]
_cell_angle_alpha [72.8060]
_cell_angle_beta [72.0582]
_cell_angle_gamma [88.1669]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KLi3PbO4]
_chemical_formula_sum '[K2 Li6 Pb2 O8]'
_cell_volume [233.3727]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.4876 0.0134 0.2499 1
Li Li1 2 0.0490 0.1312 0.0910 1
Li Li2 2 0.0649 0.1643 0.5543 1
Li Li3 2 0.3151 0.5384 0.1570 1
Pb Pb4 2 0.2450 0.4923 0.7021 1
O O5 2 0.0587 0.7668 0.1693 1
O O6 2 0.1178 0.8256 0.6355 1
O O7 2 0.3459 0.3283 0.9685 1
O O8 2 0.3636 0.3591 0.4365 1
] | 1.693 | 0.0 | 0.419 | 0.0 |
MP | LiVSiO4 | data_[Li8V8Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6056]
_cell_length_b [10.6676]
_cell_length_c [10.4285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiVSiO4]
_chemical_formula_sum '[Li8 V8 Si8 O32]'
_cell_volume [623.5784]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1074 0.6584 0.3258 1
Li Li1 4 0.3732 0.1194 0.0883 1
V V2 4 0.1553 0.1277 0.5166 1
V V3 4 0.3381 0.5920 0.7698 1
Si Si4 4 0.1175 0.0996 0.8370 1
Si Si5 4 0.3901 0.6452 0.0798 1
O O6 4 0.0479 0.1695 0.6964 1
O O7 4 0.1125 0.0005 0.1547 1
O O8 4 0.1158 0.1961 0.9589 1
O O9 4 0.1460 0.5622 0.0709 1
O O10 4 0.3533 0.7471 0.1912 1
O O11 4 0.3681 0.0201 0.8317 1
O O12 4 0.3714 0.0606 0.3819 1
O O13 4 0.4751 0.6940 0.9354 1
] | 2.027 | 0.069 | 0.4581 | 0.0698 |
MP | Li2CoSiO4 | data_[Li6Co3Si3O12]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.0380]
_cell_length_b [5.0380]
_cell_length_c [11.5336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Li2CoSiO4]
_chemical_formula_sum '[Li6 Co3 Si3 O12]'
_cell_volume [253.5237]
_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 0.1194 0.6724 0.4140 1
Co Co1 3 0.0000 0.5397 0.1667 1
Si Si2 3 0.0000 0.8131 0.6667 1
O O3 6 0.1138 0.6807 0.7756 1
O O4 6 0.1418 0.8509 0.0383 1
] | 2.6 | 0.08 | 0.5146 | 0.0783 |
MP | LiGa3Te5 | data_[Li12Ga36Te60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [14.6915]
_cell_length_b [14.6915]
_cell_length_c [17.9746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiGa3Te5]
_chemical_formula_sum '[Li12 Ga36 Te60]'
_cell_volume [3359.8808]
_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 9 0.0690 0.3990 0.6661 1
Li Li1 3 0.0000 0.0000 0.4456 1
Ga Ga2 9 0.0014 0.5857 0.2484 1
Ga Ga3 9 0.0800 0.8887 0.7616 1
Ga Ga4 9 0.0804 0.7460 0.0863 1
Ga Ga5 9 0.1914 0.1122 0.2369 1
Te Te6 9 0.0020 0.8338 0.0000 1
Te Te7 9 0.0341 0.5696 0.8982 1
Te Te8 9 0.0579 0.1961 0.6217 1
Te Te9 9 0.0822 0.3333 0.8335 1
Te Te10 9 0.1316 0.7635 0.4360 1
Te Te11 9 0.1938 0.4691 0.0442 1
Te Te12 3 0.0000 0.0000 0.1719 1
Te Te13 3 0.0000 0.0000 0.8277 1
] | 1.141 | 0.006 | 0.3394 | 0.0101 |
MP | SbI3 | data_[Sb4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9123]
_cell_length_b [11.7159]
_cell_length_c [8.8749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3659]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbI3]
_chemical_formula_sum '[Sb4 I12]'
_cell_volume [776.1522]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0476 0.1621 0.1760 1
I I1 4 0.2067 0.6018 0.1799 1
I I2 4 0.2118 0.5537 0.6964 1
I I3 4 0.3171 0.2472 0.4528 1
] | 2.206 | 0.028 | 0.477 | 0.0345 |
MP | Al6Cu2B4O17 | data_[Al12Cu4B8O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.8910]
_cell_length_b [5.7362]
_cell_length_c [10.6636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.2552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al6Cu2B4O17]
_chemical_formula_sum '[Al12 Cu4 B8 O34]'
_cell_volume [652.3972]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.2488 0.2510 0.9970 1
Al Al1 4 0.2552 0.2478 0.5048 1
Al Al2 2 0.0278 0.0000 0.2131 1
Al Al3 2 0.1847 0.0000 0.1589 1
Cu Cu4 2 0.3124 0.5000 0.8377 1
Cu Cu5 2 0.4721 0.5000 0.7835 1
B B6 2 0.0036 0.5000 0.2617 1
B B7 2 0.2368 0.0000 0.7423 1
B B8 2 0.2591 0.5000 0.2579 1
B B9 2 0.4976 0.0000 0.7345 1
O O10 4 0.0689 0.2881 0.3252 1
O O11 4 0.2359 0.2027 0.8100 1
O O12 4 0.2573 0.2892 0.1906 1
O O13 4 0.4300 0.2027 0.6628 1
O O14 2 0.0210 0.0000 0.0389 1
O O15 2 0.1272 0.5000 0.8737 1
O O16 2 0.1507 0.0000 0.9497 1
O O17 2 0.2137 0.0000 0.3585 1
O O18 2 0.2393 0.0000 0.6144 1
O O19 2 0.2582 0.5000 0.3850 1
O O20 2 0.2875 0.5000 0.6391 1
O O21 2 0.3588 0.5000 0.0737 1
O O22 2 0.3752 0.0000 0.1326 1
] | 0.488 | 0.011 | 0.2018 | 0.0164 |
MP | FeC7(O2F)2 | data_[Fe8C56O32F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9053]
_cell_length_b [27.6396]
_cell_length_c [11.0200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeC7(O2F)2]
_chemical_formula_sum '[Fe8 C56 O32 F16]'
_cell_volume [1716.5282]
_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
[
Fe Fe0 4 0.0045 0.6704 0.3192 1
Fe Fe1 4 0.0406 0.5690 0.2626 1
C C2 4 0.0174 0.5095 0.1893 1
C C3 4 0.0817 0.2310 0.1717 1
C C4 4 0.1385 0.0507 0.1728 1
C C5 4 0.1429 0.6910 0.2292 1
C C6 4 0.1687 0.1486 0.1154 1
C C7 4 0.1747 0.5920 0.1726 1
C C8 4 0.2595 0.1005 0.4143 1
C C9 4 0.2749 0.1495 0.3886 1
C C10 4 0.2876 0.6681 0.5007 1
C C11 4 0.3210 0.5609 0.4429 1
C C12 4 0.3608 0.6562 0.8627 1
C C13 4 0.3754 0.6075 0.8378 1
C C14 4 0.4341 0.0802 0.5504 1
C C15 4 0.4634 0.1767 0.5007 1
O O16 4 0.0107 0.0290 0.6465 1
O O17 4 0.1327 0.2309 0.6572 1
O O18 4 0.2276 0.7076 0.1742 1
O O19 4 0.2530 0.0355 0.1361 1
O O20 4 0.2545 0.6027 0.1089 1
O O21 4 0.2861 0.1400 0.0748 1
O O22 4 0.4693 0.6667 0.6145 1
O O23 4 0.4994 0.5553 0.5569 1
F F24 4 0.1782 0.6831 0.7530 1
F F25 4 0.2060 0.5876 0.7044 1
F F26 4 0.4288 0.0327 0.5828 1
F F27 4 0.4859 0.2250 0.4844 1
] | 2.489 | 0.67 | 0.5045 | 0.3569 |
MP | Sr9NdFe5(MoO6)5 | data_[Sr9Nd1Fe5Mo5O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
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 [P1]
_cell_length_a [5.6375]
_cell_length_b [9.7978]
_cell_length_c [12.7466]
_cell_angle_alpha [74.8403]
_cell_angle_beta [77.2827]
_cell_angle_gamma [73.3129]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr9NdFe5(MoO6)5]
_chemical_formula_sum '[Sr9 Nd1 Fe5 Mo5 O30]'
_cell_volume [642.8794]
_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
[
Sr Sr0 1 0.0032 0.7488 0.2489 1
Sr Sr1 1 0.1994 0.1522 0.4516 1
Sr Sr2 1 0.2111 0.6330 0.9486 1
Sr Sr3 1 0.3967 0.0624 0.1459 1
Sr Sr4 1 0.5979 0.9591 0.8439 1
Sr Sr5 1 0.6011 0.4474 0.3498 1
Sr Sr6 1 0.7985 0.3493 0.0467 1
Sr Sr7 1 0.8007 0.8495 0.5525 1
Sr Sr8 1 0.9943 0.2560 0.7533 1
Nd Nd9 1 0.4083 0.5294 0.6663 1
Fe Fe10 1 0.2019 0.4014 0.1976 1
Fe Fe11 1 0.3981 0.7976 0.4008 1
Fe Fe12 1 0.3988 0.3015 0.9009 1
Fe Fe13 1 0.6013 0.1992 0.6022 1
Fe Fe14 1 0.8008 0.5980 0.7998 1
Mo Mo15 1 0.0022 1.0000 0.9978 1
Mo Mo16 1 0.2003 0.8982 0.6970 1
Mo Mo17 1 0.6023 0.6970 0.1007 1
Mo Mo18 1 0.7977 0.1004 0.3037 1
Mo Mo19 1 0.9996 0.5022 0.4990 1
O O20 1 0.0327 0.2234 0.2624 1
O O21 1 0.0729 0.9246 0.3615 1
O O22 1 0.0947 0.4527 0.3492 1
O O23 1 0.1105 0.9421 0.8435 1
O O24 1 0.1330 0.4751 0.8354 1
O O25 1 0.1582 0.1692 0.9399 1
O O26 1 0.2534 0.3362 0.5572 1
O O27 1 0.2616 0.6229 0.4658 1
O O28 1 0.2940 0.3498 0.0511 1
O O29 1 0.3042 0.8509 0.5530 1
O O30 1 0.3343 0.8742 0.0428 1
O O31 1 0.3546 0.5743 0.1433 1
O O32 1 0.4475 0.0265 0.6563 1
O O33 1 0.4647 0.7158 0.7508 1
O O34 1 0.4937 0.2639 0.7436 1
O O35 1 0.5037 0.7484 0.2468 1
O O36 1 0.5259 0.2698 0.2457 1
O O37 1 0.5670 0.9720 0.3459 1
O O38 1 0.6381 0.4323 0.8542 1
O O39 1 0.6745 0.1248 0.9539 1
O O40 1 0.6947 0.6525 0.9547 1
O O41 1 0.6951 0.1548 0.4513 1
O O42 1 0.7362 0.3845 0.5446 1
O O43 1 0.7459 0.6722 0.4398 1
O O44 1 0.8513 0.8242 0.0579 1
O O45 1 0.8653 0.5262 0.1586 1
O O46 1 0.8983 0.5520 0.6486 1
O O47 1 0.8995 0.0507 0.1526 1
O O48 1 0.9342 0.0758 0.6417 1
O O49 1 0.9463 0.7756 0.7408 1
] | 0.911 | 0.011 | 0.2982 | 0.0164 |
MP | KFeBP2HO9 | data_[K2Fe2B2P4H2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
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 [5.1697]
_cell_length_b [8.1100]
_cell_length_c [8.3503]
_cell_angle_alpha [85.8900]
_cell_angle_beta [80.8361]
_cell_angle_gamma [86.1964]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KFeBP2HO9]
_chemical_formula_sum '[K2 Fe2 B2 P4 H2 O18]'
_cell_volume [344.2020]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2788 0.6722 0.8881 1
Fe Fe1 2 0.2638 0.1960 0.8073 1
B B2 2 0.1264 0.2640 0.4472 1
P P3 2 0.2016 0.5871 0.3040 1
P P4 2 0.2204 0.0613 0.1816 1
H H5 2 0.4787 0.1729 0.5197 1
O O6 2 0.0305 0.4030 0.7925 1
O O7 2 0.0610 0.9188 0.1513 1
O O8 2 0.0696 0.1432 0.3381 1
O O9 2 0.1305 0.6812 0.4644 1
O O10 2 0.2357 0.2023 0.0447 1
O O11 2 0.2711 0.4007 0.3514 1
O O12 2 0.2938 0.1894 0.5657 1
O O13 2 0.4521 0.6492 0.2034 1
O O14 2 0.4983 0.9964 0.7899 1
] | 2.506 | 0.013 | 0.5061 | 0.0188 |
MP | Li2SbP(OF3)2 | data_[Li4Sb2P2O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0870]
_cell_length_b [7.8713]
_cell_length_c [8.1725]
_cell_angle_alpha [88.1574]
_cell_angle_beta [85.6172]
_cell_angle_gamma [77.7873]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2SbP(OF3)2]
_chemical_formula_sum '[Li4 Sb2 P2 O4 F12]'
_cell_volume [381.5297]
_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 0.1026 0.6474 0.4146 1
Li Li1 1 0.3005 0.9148 0.5901 1
Li Li2 1 0.7072 0.0641 0.4189 1
Li Li3 1 0.9272 0.3860 0.9558 1
Sb Sb4 1 0.4300 0.2412 0.7681 1
Sb Sb5 1 0.5876 0.7401 0.2142 1
P P6 1 0.2234 0.1967 0.2313 1
P P7 1 0.7571 0.8126 0.7910 1
O O8 1 0.1726 0.2270 0.0560 1
O O9 1 0.4326 0.0754 0.2803 1
O O10 1 0.5854 0.9170 0.6862 1
O O11 1 0.7369 0.8332 0.9731 1
F F12 1 0.0106 0.1427 0.3261 1
F F13 1 0.2003 0.1502 0.6223 1
F F14 1 0.2060 0.3797 0.3149 1
F F15 1 0.2241 0.4764 0.7628 1
F F16 1 0.3248 0.7054 0.1011 1
F F17 1 0.3564 0.7253 0.4450 1
F F18 1 0.5899 0.2717 0.5470 1
F F19 1 0.7263 0.2944 0.8589 1
F F20 1 0.7646 0.4969 0.1524 1
F F21 1 0.7857 0.6163 0.7478 1
F F22 1 0.8646 0.8255 0.3924 1
F F23 1 0.9971 0.8444 0.7274 1
] | 3.785 | 0.086 | 0.6042 | 0.0827 |
MP | AgAsPbS3 | data_[Ag4As4Pb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1174]
_cell_length_b [12.7183]
_cell_length_c [7.5572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9774]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgAsPbS3]
_chemical_formula_sum '[Ag4 As4 Pb4 S12]'
_cell_volume [587.8927]
_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 0.1908 0.7362 0.1108 1
As As1 4 0.2706 0.0961 0.6512 1
Pb Pb2 4 0.2618 0.0872 0.1541 1
S S3 4 0.0977 0.6294 0.8439 1
S S4 4 0.2790 0.5489 0.3339 1
S S5 4 0.3828 0.2183 0.8572 1
] | 1.386 | 0.0 | 0.3775 | 0.0 |
MP | Rb8AlAu3O4 | data_[Rb32Al4Au12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [10.6118]
_cell_length_b [13.1553]
_cell_length_c [13.4902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Rb8AlAu3O4]
_chemical_formula_sum '[Rb32 Al4 Au12 O16]'
_cell_volume [1883.2459]
_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 0.0136 0.7480 0.1384 1
Rb Rb1 4 0.0235 0.0481 0.9851 1
Rb Rb2 4 0.0975 0.4539 0.0099 1
Rb Rb3 4 0.1154 0.7642 0.8476 1
Rb Rb4 4 0.1528 0.8077 0.5612 1
Rb Rb5 4 0.1584 0.0282 0.2629 1
Rb Rb6 4 0.1784 0.4603 0.2670 1
Rb Rb7 4 0.2316 0.2479 0.8187 1
Al Al8 4 0.0546 0.2455 0.1380 1
Au Au9 4 0.0248 0.0248 0.7153 1
Au Au10 4 0.1893 0.1125 0.5537 1
Au Au11 4 0.1947 0.3386 0.5477 1
O O12 4 0.0331 0.8605 0.3354 1
O O13 4 0.0438 0.6356 0.3338 1
O O14 4 0.1036 0.2448 0.0087 1
O O15 4 0.1897 0.2437 0.2210 1
] | 1.402 | 0.0 | 0.3798 | 0.0 |
MP | Cs2O | data_[Cs4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.9773]
_cell_length_b [7.3399]
_cell_length_c [4.2918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Cs2O]
_chemical_formula_sum '[Cs4 O2]'
_cell_volume [219.7930]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2216 0.8577 0.5000 1
O O1 2 0.0000 0.0000 0.0000 1
] | 0.268 | 0.058 | 0.1336 | 0.061 |
MP | CsP2(HO2)3 | data_[Cs2P4H6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
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 [7.4929]
_cell_length_b [7.7050]
_cell_length_c [7.9766]
_cell_angle_alpha [87.7176]
_cell_angle_beta [64.7560]
_cell_angle_gamma [61.3355]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsP2(HO2)3]
_chemical_formula_sum '[Cs2 P4 H6 O12]'
_cell_volume [357.5213]
_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 0.4612 0.2046 0.2361 1
P P1 2 0.0474 0.9224 0.3606 1
P P2 2 0.1471 0.4799 0.8668 1
H H3 2 0.0058 0.8250 0.8193 1
H H4 2 0.1087 0.3023 0.6850 1
H H5 2 0.4243 0.7037 0.2433 1
O O6 2 0.0924 0.4421 0.7046 1
O O7 2 0.1267 0.0395 0.2098 1
O O8 2 0.1501 0.6778 0.8568 1
O O9 2 0.1530 0.0941 0.6230 1
O O10 2 0.2652 0.7076 0.3130 1
O O11 2 0.3640 0.2992 0.8578 1
] | 5.861 | 0.029 | 0.7131 | 0.0354 |
MP | ZnSO4 | data_[Zn4S4O16]
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 [Pnma]
_cell_length_a [8.6994]
_cell_length_b [6.8348]
_cell_length_c [4.8458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZnSO4]
_chemical_formula_sum '[Zn4 S4 O16]'
_cell_volume [288.1217]
_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
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
S S1 4 0.1777 0.2500 0.4676 1
O O2 8 0.1254 0.0691 0.3303 1
O O3 4 0.1242 0.2500 0.7602 1
O O4 4 0.1479 0.7500 0.9538 1
] | 3.823 | 0.0 | 0.6067 | 0.0 |
MP | Li12V3NiP4(CO7)4 | data_[Li12V3Ni1P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.4518]
_cell_length_b [6.5935]
_cell_length_c [9.9781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2901]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li12V3NiP4(CO7)4]
_chemical_formula_sum '[Li12 V3 Ni1 P4 C4 O28]'
_cell_volume [553.6800]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2781 0.2748 0.3779 1
Li Li1 2 0.2789 0.2764 0.8745 1
Li Li2 2 0.7207 0.2232 0.1246 1
Li Li3 2 0.7217 0.2230 0.6247 1
Li Li4 1 0.0954 0.5000 0.6170 1
Li Li5 1 0.0963 0.5000 0.1165 1
Li Li6 1 0.9017 0.0000 0.8833 1
Li Li7 1 0.9031 0.0000 0.3830 1
V V8 1 0.3273 0.0000 0.1041 1
V V9 1 0.6713 0.5000 0.3966 1
V V10 1 0.6713 0.5000 0.8960 1
Ni Ni11 1 0.3313 0.0000 0.6029 1
P P12 1 0.4098 0.5000 0.1399 1
P P13 1 0.4105 0.5000 0.6401 1
P P14 1 0.5873 0.0000 0.8588 1
P P15 1 0.5881 0.0000 0.3633 1
C C16 1 0.0328 0.0000 0.1513 1
C C17 1 0.0402 0.0000 0.6494 1
C C18 1 0.9659 0.5000 0.8479 1
C C19 1 0.9662 0.5000 0.3482 1
O O20 2 0.3061 0.3172 0.0860 1
O O21 2 0.3079 0.3143 0.5870 1
O O22 2 0.6924 0.1824 0.9109 1
O O23 2 0.6924 0.1827 0.4158 1
O O24 1 0.0720 0.0000 0.0282 1
O O25 1 0.0762 0.0000 0.5258 1
O O26 1 0.1129 0.5000 0.8211 1
O O27 1 0.1132 0.5000 0.3214 1
O O28 1 0.1471 0.0000 0.2482 1
O O29 1 0.1579 0.0000 0.7440 1
O O30 1 0.4203 0.0000 0.4146 1
O O31 1 0.4217 0.0000 0.9117 1
O O32 1 0.4294 0.5000 0.2971 1
O O33 1 0.4294 0.5000 0.7973 1
O O34 1 0.5635 0.0000 0.7010 1
O O35 1 0.5674 0.0000 0.2061 1
O O36 1 0.5776 0.5000 0.0902 1
O O37 1 0.5781 0.5000 0.5906 1
O O38 1 0.8521 0.5000 0.7508 1
O O39 1 0.8522 0.5000 0.2511 1
O O40 1 0.8862 0.0000 0.1784 1
O O41 1 0.8945 0.0000 0.6799 1
O O42 1 0.9267 0.5000 0.9709 1
O O43 1 0.9268 0.5000 0.4709 1
] | 2.012 | 0.066 | 0.4565 | 0.0675 |
MP | Bi(BO2)3 | data_[Bi1B3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.3767]
_cell_length_b [4.4225]
_cell_length_c [6.6908]
_cell_angle_alpha [82.2266]
_cell_angle_beta [77.3310]
_cell_angle_gamma [69.6888]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi(BO2)3]
_chemical_formula_sum '[Bi1 B3 O6]'
_cell_volume [118.2500]
_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
[
Bi Bi0 1 0.9251 0.0806 0.0215 1
B B1 1 0.2220 0.2444 0.3465 1
B B2 1 0.6243 0.3202 0.5483 1
B B3 1 0.7176 0.7432 0.7381 1
O O4 1 0.3107 0.3327 0.5040 1
O O5 1 0.4028 0.1830 0.1510 1
O O6 1 0.5931 0.6364 0.6056 1
O O7 1 0.7114 0.0668 0.7210 1
O O8 1 0.8260 0.5844 0.9154 1
O O9 1 0.9012 0.2268 0.3646 1
] | 3.865 | 0.016 | 0.6093 | 0.0221 |
MP | Sn5(GeN3)2 | data_[Sn20Ge8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0258]
_cell_length_b [7.1031]
_cell_length_c [14.7718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sn5(GeN3)2]
_chemical_formula_sum '[Sn20 Ge8 N24]'
_cell_volume [943.2222]
_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 8 0.0750 0.2854 0.9716 1
Sn Sn1 8 0.1321 0.0866 0.1834 1
Sn Sn2 4 0.0000 0.4009 0.7500 1
Ge Ge3 8 0.2353 0.2100 0.4068 1
N N4 8 0.0969 0.2146 0.6511 1
N N5 8 0.1051 0.0947 0.3266 1
N N6 8 0.1498 0.3932 0.4845 1
] | 0.562 | 0.181 | 0.2213 | 0.145 |
MP | Th2Ta2O9 | data_[Th16Ta16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [11.6846]
_cell_length_b [15.6946]
_cell_length_c [7.4735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Th2Ta2O9]
_chemical_formula_sum '[Th16 Ta16 O72]'
_cell_volume [1370.5348]
_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
[
Th Th0 8 0.2378 0.3723 0.9874 1
Th Th1 4 0.0000 0.2067 0.7500 1
Th Th2 4 0.0000 0.2386 0.2500 1
Ta Ta3 8 0.2275 0.3729 0.4986 1
Ta Ta4 4 0.0000 0.4946 0.2500 1
Ta Ta5 4 0.0087 0.0000 0.0000 1
O O6 8 0.0232 0.1243 0.4689 1
O O7 8 0.0814 0.2897 0.9799 1
O O8 8 0.1084 0.4008 0.3014 1
O O9 8 0.1203 0.4232 0.6790 1
O O10 8 0.1549 0.2619 0.5002 1
O O11 8 0.1819 0.1484 0.7830 1
O O12 8 0.1822 0.1603 0.2035 1
O O13 4 0.0000 0.0269 0.7500 1
O O14 4 0.0689 0.5000 0.0000 1
O O15 4 0.1762 0.0000 0.5000 1
O O16 4 0.1822 0.0000 0.0000 1
] | 3.506 | 0.038 | 0.5856 | 0.0438 |
MP | CdRe2H16C4S4(NO)8 | data_[Cd2Re4H32C8S8N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0744]
_cell_length_b [13.7902]
_cell_length_c [11.6744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdRe2H16C4S4(NO)8]
_chemical_formula_sum '[Cd2 Re4 H32 C8 S8 N16 O16]'
_cell_volume [1090.3877]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
Re Re1 4 0.4195 0.0223 0.3115 1
H H2 4 0.0466 0.6304 0.1425 1
H H3 4 0.0919 0.0887 0.4986 1
H H4 4 0.1851 0.7310 0.8281 1
H H5 4 0.2407 0.1790 0.1168 1
H H6 4 0.2519 0.1952 0.6447 1
H H7 4 0.3609 0.6874 0.9569 1
H H8 4 0.4557 0.2060 0.9035 1
H H9 4 0.4893 0.0804 0.9238 1
C C10 4 0.0842 0.2367 0.4774 1
C C11 4 0.3317 0.6646 0.4448 1
S S12 4 0.0029 0.6704 0.6219 1
S S13 4 0.2086 0.5684 0.3598 1
N N14 4 0.0380 0.1450 0.4424 1
N N15 4 0.1998 0.2478 0.0889 1
N N16 4 0.2903 0.7445 0.9069 1
N N17 4 0.4725 0.6492 0.5470 1
O O18 4 0.2515 0.5281 0.8786 1
O O19 4 0.3038 0.0357 0.1560 1
O O20 4 0.3772 0.0561 0.6624 1
O O21 4 0.4890 0.1377 0.3724 1
] | 2.43 | 0.092 | 0.499 | 0.0871 |
MP | Li3(FeO2)4 | data_[Li9Fe12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9898]
_cell_length_b [5.9898]
_cell_length_c [14.7346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3(FeO2)4]
_chemical_formula_sum '[Li9 Fe12 O24]'
_cell_volume [457.8206]
_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 9 0.0000 0.5000 0.5000 1
Fe Fe1 9 0.0000 0.5000 0.0000 1
Fe Fe2 3 -0.0000 -0.0000 0.0000 1
O O3 18 0.0135 0.5068 0.7402 1
O O4 6 0.0000 0.0000 0.2590 1
] | 0.711 | 0.06 | 0.2567 | 0.0626 |
MP | Li6CrO4 | data_[Li12Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [6.7796]
_cell_length_b [6.7796]
_cell_length_c [4.6175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Li6CrO4]
_chemical_formula_sum '[Li12 Cr2 O8]'
_cell_volume [212.2330]
_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 8 0.2166 0.2166 0.0000 1
Li Li1 4 0.0000 0.5000 0.0633 1
Cr Cr2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.2700 0.3016 1
] | 2.174 | 0.096 | 0.4737 | 0.09 |
MP | K2LaPCO7 | data_[K4La2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7387]
_cell_length_b [7.4301]
_cell_length_c [10.1771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7348]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2LaPCO7]
_chemical_formula_sum '[K4 La2 P2 C2 O14]'
_cell_volume [433.4516]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2444 0.5130 0.2102 1
La La1 2 0.2158 0.7500 0.6174 1
P P2 2 0.2950 0.2500 0.5731 1
C C3 2 0.2699 0.7500 0.9038 1
O O4 4 0.2022 0.0771 0.6393 1
O O5 2 0.0609 0.7500 0.8444 1
O O6 2 0.2102 0.2500 0.4237 1
O O7 2 0.3030 0.7500 0.0273 1
O O8 2 0.4315 0.7500 0.4189 1
O O9 2 0.4454 0.7500 0.8230 1
] | 4.182 | 0.042 | 0.6287 | 0.0474 |
MP | TeAs(IF2)3 | data_[Te4As4I12F24]
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
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4629]
_cell_length_b [11.0122]
_cell_length_c [13.0467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeAs(IF2)3]
_chemical_formula_sum '[Te4 As4 I12 F24]'
_cell_volume [1193.5055]
_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 0.1869 0.6660 0.6900 1
As As1 4 0.1734 0.2250 0.0811 1
I I2 4 0.2252 0.5982 0.2463 1
I I3 4 0.2915 0.5459 0.8706 1
I I4 4 0.4452 0.6488 0.5959 1
F F5 4 0.0255 0.7388 0.9868 1
F F6 4 0.1021 0.0778 0.1089 1
F F7 4 0.1231 0.2181 0.6984 1
F F8 4 0.2166 0.1678 0.9616 1
F F9 4 0.2416 0.1292 0.5526 1
F F10 4 0.3684 0.1859 0.1471 1
] | 1.926 | 0.015 | 0.4469 | 0.021 |
MP | Mg2CrIn3S8 | data_[Mg6Cr3In9S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5979]
_cell_length_b [7.5979]
_cell_length_c [18.4954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg2CrIn3S8]
_chemical_formula_sum '[Mg6 Cr3 In9 S24]'
_cell_volume [924.6577]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 6 0.0000 0.0000 0.1248 1
Cr Cr1 3 0.0000 0.0000 0.5000 1
In In2 9 0.0000 0.5000 0.0000 1
S S3 18 0.0316 0.5158 0.2462 1
S S4 6 0.0000 0.0000 0.2569 1
] | 1.167 | 0.031 | 0.3437 | 0.0374 |
MP | RbNa5(WN3)2 | data_[Rb8Na40W16N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4282]
_cell_length_b [10.3820]
_cell_length_c [19.3486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1224]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbNa5(WN3)2]
_chemical_formula_sum '[Rb8 Na40 W16 N48]'
_cell_volume [1893.9168]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1305 0.2336 0.0384 1
Rb Rb1 4 0.3842 0.7311 0.9179 1
Na Na2 4 0.1068 0.0092 0.1821 1
Na Na3 4 0.1217 0.1701 0.3412 1
Na Na4 4 0.1252 0.0027 0.6799 1
Na Na5 4 0.1262 0.5193 0.9480 1
Na Na6 4 0.1312 0.5118 0.4412 1
Na Na7 4 0.3662 0.0102 0.8287 1
Na Na8 4 0.3723 0.5045 0.7966 1
Na Na9 4 0.3778 0.5045 0.0642 1
Na Na10 4 0.3785 0.6684 0.2161 1
Na Na11 4 0.3812 0.5029 0.5630 1
W W12 4 0.0794 0.7341 0.7883 1
W W13 4 0.1710 0.7388 0.5942 1
W W14 4 0.3272 0.2374 0.7173 1
W W15 4 0.4226 0.2453 0.4126 1
N N16 4 0.0730 0.6272 0.0545 1
N N17 4 0.1119 0.5813 0.5616 1
N N18 4 0.1243 0.2461 0.2054 1
N N19 4 0.1304 0.5725 0.8210 1
N N20 4 0.1323 0.7496 0.1923 1
N N21 4 0.1672 0.6357 0.3357 1
N N22 4 0.3458 0.1044 0.4564 1
N N23 4 0.3595 0.1041 0.9513 1
N N24 4 0.3692 0.2428 0.3148 1
N N25 4 0.3731 0.7402 0.0815 1
N N26 4 0.3843 0.0761 0.6860 1
N N27 4 0.4204 0.1305 0.1734 1
] | 1.85 | 0.0 | 0.4381 | 0.0 |
MP | Np(MoO4)2 | data_[Np8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.6939]
_cell_length_b [14.4779]
_cell_length_c [10.3100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Np(MoO4)2]
_chemical_formula_sum '[Np8 Mo16 O64]'
_cell_volume [1446.9810]
_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
[
Np Np0 8 0.2229 0.6104 0.4662 1
Mo Mo1 8 0.0013 0.0594 0.7242 1
Mo Mo2 8 0.1814 0.1518 0.1049 1
O O3 8 0.0019 0.6559 0.4180 1
O O4 8 0.0936 0.0268 0.3623 1
O O5 8 0.0944 0.1313 0.6082 1
O O6 8 0.1124 0.6247 0.6732 1
O O7 8 0.1195 0.0027 0.8314 1
O O8 8 0.2296 0.1775 0.2692 1
O O9 8 0.2354 0.7320 0.9976 1
O O10 8 0.2376 0.0368 0.0707 1
] | 0.428 | 0.047 | 0.1849 | 0.0518 |
MP | In2Se2O7 | data_[In16Se16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [6.9994]
_cell_length_b [14.0706]
_cell_length_c [13.0022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [In2Se2O7]
_chemical_formula_sum '[In16 Se16 O56]'
_cell_volume [1280.5370]
_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
[
In In0 8 0.0490 0.1278 0.0123 1
In In1 4 0.2500 0.2500 0.2525 1
In In2 4 0.2500 0.7500 0.3346 1
Se Se3 8 0.0096 0.5410 0.7290 1
Se Se4 8 0.0313 0.6292 0.0574 1
O O5 8 0.0286 0.5141 0.5968 1
O O6 8 0.0307 0.2069 0.1500 1
O O7 8 0.0407 0.2447 0.4045 1
O O8 8 0.1460 0.0990 0.5283 1
O O9 8 0.1848 0.6253 0.7364 1
O O10 8 0.2021 0.1030 0.7817 1
O O11 8 0.2204 0.6477 0.9725 1
] | 2.858 | 0.0 | 0.5368 | 0.0 |
MP | CSNCl | data_[C8S8N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7721]
_cell_length_b [13.9491]
_cell_length_c [6.6932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CSNCl]
_chemical_formula_sum '[C8 S8 N8 Cl8]'
_cell_volume [661.0845]
_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
[
C C0 4 0.1611 0.0535 0.1819 1
C C1 4 0.2069 0.1252 0.0390 1
S S2 4 0.0862 0.5717 0.3522 1
S S3 4 0.1360 0.6363 0.7721 1
N N4 4 0.0862 0.1615 0.8608 1
N N5 4 0.1936 0.5467 0.6284 1
Cl Cl6 4 0.2924 0.0751 0.4664 1
Cl Cl7 4 0.4408 0.1613 0.1282 1
] | 2.754 | 0.371 | 0.5281 | 0.242 |
MP | Np2H12SO14 | data_[Np8H48S4O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9817]
_cell_length_b [19.1985]
_cell_length_c [8.2405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Np2H12SO14]
_chemical_formula_sum '[Np8 H48 S4 O56]'
_cell_volume [1255.2208]
_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
[
Np Np0 4 0.2402 0.1389 0.8014 1
Np Np1 4 0.3393 0.1435 0.3031 1
H H2 4 0.0248 0.5949 0.1274 1
H H3 4 0.0366 0.6145 0.3129 1
H H4 4 0.0615 0.7350 0.8541 1
H H5 4 0.0626 0.5480 0.8086 1
H H6 4 0.0753 0.5651 0.6216 1
H H7 4 0.0991 0.7130 0.6769 1
H H8 4 0.2130 0.5111 0.0524 1
H H9 4 0.2499 0.5884 0.0019 1
H H10 4 0.3014 0.5192 0.3864 1
H H11 4 0.3292 0.7009 0.0062 1
H H12 4 0.4081 0.6559 0.8725 1
H H13 4 0.4584 0.5009 0.2899 1
S S14 4 0.3278 0.6573 0.4997 1
O O15 4 0.0059 0.0538 0.7996 1
O O16 4 0.0304 0.7012 0.7669 1
O O17 4 0.0310 0.1231 0.2925 1
O O18 4 0.1583 0.5530 0.0045 1
O O19 4 0.2131 0.5959 0.4760 1
O O20 4 0.2168 0.1440 0.0248 1
O O21 4 0.2241 0.7213 0.5216 1
O O22 4 0.2624 0.1305 0.5774 1
O O23 4 0.3051 0.2400 0.3129 1
O O24 4 0.3531 0.0184 0.8265 1
O O25 4 0.3838 0.0496 0.2942 1
O O26 4 0.3889 0.6561 0.9891 1
O O27 4 0.4212 0.6670 0.3560 1
O O28 4 0.4480 0.6469 0.6512 1
] | 0.501 | 0.0 | 0.2053 | 0.0 |
MP | HC5N3(OF4)2 | data_[H4C20N12O8F32]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4317]
_cell_length_b [6.8353]
_cell_length_c [14.0734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HC5N3(OF4)2]
_chemical_formula_sum '[H4 C20 N12 O8 F32]'
_cell_volume [971.3084]
_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 0.0011 0.1171 0.4182 1
C C1 4 0.0988 0.1670 0.3098 1
C C2 4 0.1518 0.5804 0.9403 1
C C3 4 0.2310 0.2005 0.1910 1
C C4 4 0.2946 0.5560 0.8202 1
C C5 4 0.3284 0.6828 0.4483 1
N N6 4 0.0835 0.0784 0.3941 1
N N7 4 0.2113 0.1064 0.2792 1
N N8 4 0.2557 0.6459 0.9014 1
O O9 4 0.0232 0.2079 0.7663 1
O O10 4 0.1254 0.6615 0.0110 1
F F11 4 0.1304 0.1587 0.1117 1
F F12 4 0.2378 0.1029 0.7022 1
F F13 4 0.2477 0.5248 0.4400 1
F F14 4 0.2939 0.6922 0.7484 1
F F15 4 0.3449 0.1407 0.1717 1
F F16 4 0.3838 0.7152 0.5444 1
F F17 4 0.4245 0.0064 0.3519 1
F F18 4 0.4268 0.6376 0.4058 1
] | 4.864 | 0.049 | 0.6662 | 0.0535 |
MP | Li4Fe(SiO4)2 | data_[Li4Fe1Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8544]
_cell_length_b [5.4437]
_cell_length_c [6.1563]
_cell_angle_alpha [97.0041]
_cell_angle_beta [91.9635]
_cell_angle_gamma [98.3946]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Fe(SiO4)2]
_chemical_formula_sum '[Li4 Fe1 Si2 O8]'
_cell_volume [159.5169]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1664 0.2965 0.5267 1
Li Li1 2 0.2241 0.5312 0.1862 1
Fe Fe2 1 0.0000 0.0000 0.0000 1
Si Si3 2 0.3578 0.8241 0.7260 1
O O4 2 0.1758 0.7043 0.9291 1
O O5 2 0.2433 0.6707 0.4922 1
O O6 2 0.2440 0.1019 0.7699 1
O O7 2 0.3100 0.1798 0.2333 1
] | 0.22 | 0.093 | 0.116 | 0.0879 |
MP | IrS2 | data_[Ir8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [20.0417]
_cell_length_b [3.6126]
_cell_length_c [5.6861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [IrS2]
_chemical_formula_sum '[Ir8 S16]'
_cell_volume [411.6811]
_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
[
Ir Ir0 4 0.0774 0.2500 0.5727 1
Ir Ir1 4 0.1960 0.7500 0.0590 1
S S2 4 0.0090 0.7500 0.7216 1
S S3 4 0.1235 0.2500 0.9536 1
S S4 4 0.1406 0.7500 0.4358 1
S S5 4 0.2371 0.7500 0.6793 1
] | 0.537 | 0.0 | 0.2148 | 0.0 |
MP | Na3Sc(BO3)2 | data_[Na6Sc2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1239]
_cell_length_b [9.0839]
_cell_length_c [7.0831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3Sc(BO3)2]
_chemical_formula_sum '[Na6 Sc2 B4 O12]'
_cell_volume [274.6179]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2626 0.1677 0.2640 1
Na Na1 2 0.0000 0.0000 0.5000 1
Sc Sc2 2 0.5000 0.0000 0.0000 1
B B3 4 0.2267 0.6685 0.7386 1
O O4 4 0.0644 0.1065 0.8448 1
O O5 4 0.2668 0.6824 0.2905 1
O O6 4 0.4760 0.5840 0.7742 1
] | 3.64 | 0.0 | 0.5947 | 0.0 |
MP | Li2SnBi | data_[Li4Sn2Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.1825]
_cell_length_b [11.5680]
_cell_length_c [16.3566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2SnBi]
_chemical_formula_sum '[Li4 Sn2 Bi2]'
_cell_volume [2115.8727]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2498 0.5000 0.5000 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.0000 0.5000 0.5000 1
] | 0.088 | 1.399 | 0.0584 | 0.5472 |
MP | H30S2O21 | data_[H60S4O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.3096]
_cell_length_b [27.0352]
_cell_length_c [5.9328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [H30S2O21]
_chemical_formula_sum '[H60 S4 O42]'
_cell_volume [936.0667]
_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 0.0951 0.4672 0.7087 1
H H1 4 0.0955 0.3265 0.4104 1
H H2 4 0.1024 0.1943 0.2472 1
H H3 4 0.1702 0.4191 0.1603 1
H H4 4 0.2075 0.0296 0.9352 1
H H5 4 0.2478 0.2731 0.7200 1
H H6 4 0.2920 0.2173 0.8286 1
H H7 4 0.3304 0.3447 0.6226 1
H H8 4 0.3701 0.2682 0.0694 1
H H9 4 0.3841 0.4043 0.0897 1
H H10 4 0.3919 0.2978 0.3521 1
H H11 4 0.4188 0.1036 0.6604 1
H H12 4 0.4214 0.0785 0.4129 1
H H13 4 0.4399 0.4665 0.3007 1
H H14 2 0.0762 0.0000 0.5598 1
H H15 2 0.3495 0.5000 0.8156 1
S S16 4 0.2495 0.1290 0.0011 1
O O17 4 0.2433 0.2511 0.8544 1
O O18 4 0.2547 0.3164 0.5142 1
O O19 4 0.3066 0.1626 0.2175 1
O O20 4 0.3354 0.1506 0.8215 1
O O21 4 0.3396 0.4194 0.2186 1
O O22 4 0.3668 0.0800 0.0907 1
O O23 4 0.4783 0.0759 0.5921 1
O O24 4 0.4813 0.2823 0.2580 1
O O25 4 0.4977 0.6208 0.8895 1
O O26 2 0.0288 0.0000 0.3761 1
O O27 2 0.1193 0.0000 0.8475 1
O O28 2 0.1821 0.5000 0.7944 1
] | 5.347 | 0.008 | 0.69 | 0.0128 |
MP | SrGa2(SiO4)2 | data_[Sr8Ga16Si16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4057]
_cell_length_b [13.3302]
_cell_length_c [8.5954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrGa2(SiO4)2]
_chemical_formula_sum '[Sr8 Ga16 Si16 O64]'
_cell_volume [1513.2837]
_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 0.1834 0.2449 0.6982 1
Ga Ga1 8 0.0799 0.3728 0.0257 1
Ga Ga2 8 0.1301 0.0709 0.3809 1
Si Si3 8 0.0789 0.1396 0.0090 1
Si Si4 8 0.1440 0.4212 0.4030 1
O O5 8 0.0443 0.1344 0.4981 1
O O6 8 0.0590 0.3719 0.4970 1
O O7 8 0.1081 0.2499 0.9408 1
O O8 8 0.1187 0.0647 0.8809 1
O O9 8 0.1340 0.4575 0.8938 1
O O10 8 0.1408 0.1270 0.1893 1
O O11 8 0.1487 0.3718 0.2299 1
O O12 8 0.2499 0.3750 0.5070 1
] | 4.042 | 0.016 | 0.6203 | 0.0221 |
MP | LiTiMnF6 | data_[Li3Ti3Mn3F18]
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
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.9192]
_cell_length_b [8.9192]
_cell_length_c [4.7196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [LiTiMnF6]
_chemical_formula_sum '[Li3 Ti3 Mn3 F18]'
_cell_volume [325.1507]
_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 2 0.3333 0.6667 0.4934 1
Li Li1 1 0.0000 0.0000 0.0000 1
Ti Ti2 3 0.0000 0.3145 0.5000 1
Mn Mn3 3 0.0000 0.6477 0.0000 1
F F4 6 0.1068 0.5347 0.7239 1
F F5 6 0.1080 0.2194 0.7562 1
F F6 6 0.2198 0.4400 0.2692 1
] | 0.097 | 0.024 | 0.0629 | 0.0305 |
MP | NaMgF3 | data_[Na4Mg4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0417]
_cell_length_b [10.1228]
_cell_length_c [7.4603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaMgF3]
_chemical_formula_sum '[Na4 Mg4 F12]'
_cell_volume [229.7105]
_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 0.2571 0.2500 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
F F2 8 0.0000 0.3735 0.5569 1
F F3 4 0.0000 0.0712 0.7500 1
] | 6.621 | 0.031 | 0.7441 | 0.0374 |
MP | CuSb3XeF23 | data_[Cu4Sb12Xe4F92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0987]
_cell_length_b [10.4703]
_cell_length_c [19.4455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuSb3XeF23]
_chemical_formula_sum '[Cu4 Sb12 Xe4 F92]'
_cell_volume [1863.4459]
_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 2 0.0000 0.0000 0.5000 1
Cu Cu1 2 0.5000 0.0000 0.0000 1
Sb Sb2 4 0.2057 0.0067 0.7432 1
Sb Sb3 4 0.2225 0.2061 0.0170 1
Sb Sb4 4 0.3032 0.7116 0.0090 1
Xe Xe5 4 0.2113 0.5543 0.7558 1
F F6 4 0.0514 0.0464 0.7584 1
F F7 4 0.0570 0.5201 0.1238 1
F F8 4 0.0688 0.0551 0.1632 1
F F9 4 0.0704 0.1857 0.9017 1
F F10 4 0.0995 0.1628 0.5269 1
F F11 4 0.1373 0.0773 0.0441 1
F F12 4 0.1557 0.6640 0.4734 1
F F13 4 0.1820 0.6696 0.2625 1
F F14 4 0.1935 0.5918 0.0312 1
F F15 4 0.2015 0.6541 0.8954 1
F F16 4 0.2140 0.1820 0.7227 1
F F17 4 0.2259 0.0764 0.3325 1
F F18 4 0.2360 0.6482 0.6770 1
F F19 4 0.3023 0.1630 0.4874 1
F F20 4 0.3428 0.0763 0.0071 1
F F21 4 0.3484 0.0603 0.2543 1
F F22 4 0.3486 0.0295 0.8616 1
F F23 4 0.3527 0.5389 0.2268 1
F F24 4 0.3723 0.2275 0.1314 1
F F25 4 0.3949 0.6304 0.8474 1
F F26 4 0.4088 0.7239 0.6193 1
F F27 4 0.4119 0.6665 0.4824 1
F F28 4 0.4504 0.5894 0.0401 1
] | 0.57 | 0.0 | 0.2233 | 0.0 |
MP | K3B3O10 | data_[K12B12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [14.6403]
_cell_length_b [7.2692]
_cell_length_c [9.2707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K3B3O10]
_chemical_formula_sum '[K12 B12 O40]'
_cell_volume [986.6229]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2118 0.4914 0.2083 1
K K1 4 0.0000 0.0095 0.2132 1
B B2 8 0.0883 0.2625 0.9556 1
B B3 4 0.0000 0.4399 0.4688 1
O O4 8 0.0833 0.4659 0.9617 1
O O5 8 0.1457 0.1995 0.8348 1
O O6 8 0.1465 0.0749 0.4456 1
O O7 8 0.1522 0.1901 0.0650 1
O O8 4 0.0000 0.1772 0.9606 1
O O9 4 0.0000 0.2523 0.4844 1
] | 0.639 | 0.316 | 0.2402 | 0.2165 |
MP | NaSbO3 | data_[Na4Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5359]
_cell_length_b [7.7970]
_cell_length_c [5.4765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaSbO3]
_chemical_formula_sum '[Na4 Sb4 O12]'
_cell_volume [236.3844]
_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 0.0375 0.2500 0.9927 1
Sb Sb1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2046 0.5456 0.2021 1
O O3 4 0.0248 0.7500 0.5888 1
] | 1.274 | 0.092 | 0.3607 | 0.0871 |
MP | Sm4Au2O9 | data_[Sm16Au8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.9481]
_cell_length_b [6.1007]
_cell_length_c [11.9575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Sm4Au2O9]
_chemical_formula_sum '[Sm16 Au8 O36]'
_cell_volume [871.5948]
_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 8 0.0113 0.2587 0.5899 1
Sm Sm1 8 0.1594 0.3038 0.2640 1
Au Au2 8 0.2287 0.0803 0.0107 1
O O3 8 0.0761 0.1116 0.0888 1
O O4 8 0.1136 0.4367 0.4455 1
O O5 8 0.1632 0.0604 0.8505 1
O O6 8 0.1965 0.3727 0.6594 1
O O7 4 0.0000 0.4766 0.7500 1
] | 2.101 | 0.0 | 0.4661 | 0.0 |
MP | RbCrCoF6 | data_[Rb4Cr4Co4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3608]
_cell_length_b [7.4015]
_cell_length_c [10.5007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [RbCrCoF6]
_chemical_formula_sum '[Rb4 Cr4 Co4 F24]'
_cell_volume [572.0854]
_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 0.2500 0.1214 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
Co Co2 4 0.2500 0.2500 0.7500 1
F F3 16 0.1918 0.0448 0.6230 1
F F4 4 0.0000 0.2500 0.4345 1
F F5 4 0.0000 0.2500 0.8274 1
] | 2.176 | 0.0 | 0.4739 | 0.0 |
MP | Sr5(TiN3)2 | data_[Sr20Ti8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6557]
_cell_length_b [6.8980]
_cell_length_c [13.6454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr5(TiN3)2]
_chemical_formula_sum '[Sr20 Ti8 N24]'
_cell_volume [980.8945]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0391 0.2614 0.0019 1
Sr Sr1 8 0.1562 0.1209 0.7217 1
Sr Sr2 4 0.0000 0.3571 0.2500 1
Ti Ti3 8 0.2243 0.1083 0.4290 1
N N4 8 0.0555 0.0132 0.3764 1
N N5 8 0.1475 0.4750 0.6442 1
N N6 8 0.2118 0.3925 0.4255 1
] | 1.802 | 0.02 | 0.4324 | 0.0264 |
MP | Li3V2P4(HO8)2 | data_[Li6V4P8H4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.8839]
_cell_length_b [8.0784]
_cell_length_c [9.7500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3V2P4(HO8)2]
_chemical_formula_sum '[Li6 V4 P8 H4 O32]'
_cell_volume [575.5164]
_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 0.0929 0.3669 0.2224 1
Li Li1 2 0.3990 0.6316 0.7731 1
Li Li2 2 0.4063 0.6321 0.2694 1
V V3 2 0.2376 0.9963 0.2489 1
V V4 2 0.2457 0.0038 0.7472 1
P P5 2 0.0181 0.6490 0.5689 1
P P6 2 0.0206 0.6518 0.0673 1
P P7 2 0.4855 0.3425 0.4347 1
P P8 2 0.4901 0.3484 0.9321 1
H H9 2 0.2558 0.4889 0.4944 1
H H10 2 0.2671 0.4899 0.9859 1
O O11 2 0.0577 0.8154 0.6518 1
O O12 2 0.0680 0.8274 0.1339 1
O O13 2 0.0880 0.0506 0.8590 1
O O14 2 0.1003 0.0464 0.3570 1
O O15 2 0.1016 0.1712 0.1012 1
O O16 2 0.1070 0.1666 0.5944 1
O O17 2 0.1979 0.5600 0.5927 1
O O18 2 0.1981 0.5546 0.0954 1
O O19 2 0.3018 0.4368 0.4086 1
O O20 2 0.3129 0.4524 0.9028 1
O O21 2 0.3968 0.8281 0.9009 1
O O22 2 0.3972 0.8217 0.3981 1
O O23 2 0.4009 0.9546 0.1422 1
O O24 2 0.4131 0.9516 0.6393 1
O O25 2 0.4349 0.1747 0.3537 1
O O26 2 0.4419 0.1820 0.8527 1
] | 1.016 | 0.064 | 0.3178 | 0.0659 |
MP | CrN2 | data_[Cr16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.7871]
_cell_length_b [13.4665]
_cell_length_c [7.8043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CrN2]
_chemical_formula_sum '[Cr16 N32]'
_cell_volume [709.4437]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 8 0.0049 0.3429 0.5372 1
Cr Cr1 8 0.1417 0.1076 0.5739 1
N N2 8 0.0003 0.2155 0.5205 1
N N3 8 0.1975 0.3902 0.1747 1
N N4 8 0.2191 0.3827 0.5420 1
N N5 4 0.0000 0.0000 0.0000 1
N N6 4 0.0000 0.3758 0.7500 1
] | 0.117 | 0.382 | 0.0725 | 0.2469 |
MP | P2SN3Cl5O | data_[P8S4N12Cl20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
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 [P2_12_12_1]
_cell_length_a [7.9473]
_cell_length_b [8.8612]
_cell_length_c [17.2662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [P2SN3Cl5O]
_chemical_formula_sum '[P8 S4 N12 Cl20 O4]'
_cell_volume [1215.9232]
_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
[
P P0 4 0.0877 0.4538 0.2122 1
P P1 4 0.1878 0.7033 0.6197 1
S S2 4 0.1770 0.3906 0.6241 1
N N3 4 0.0905 0.5453 0.6049 1
N N4 4 0.1514 0.3003 0.1744 1
N N5 4 0.1938 0.6051 0.1925 1
Cl Cl6 4 0.0150 0.8463 0.6600 1
Cl Cl7 4 0.0846 0.4381 0.3275 1
Cl Cl8 4 0.1547 0.9837 0.3155 1
Cl Cl9 4 0.1804 0.6621 0.0258 1
Cl Cl10 4 0.2480 0.2026 0.0181 1
O O11 4 0.0581 0.2700 0.6315 1
] | 4.055 | 0.166 | 0.6211 | 0.136 |
MP | BP2N2Cl7 | data_[B4P8N8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9804]
_cell_length_b [8.6520]
_cell_length_c [15.8256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8262]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BP2N2Cl7]
_chemical_formula_sum '[B4 P8 N8 Cl28]'
_cell_volume [1277.2676]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.4025 0.0713 0.9838 1
P P1 4 0.1668 0.5240 0.1672 1
P P2 4 0.3937 0.6246 0.3358 1
N N3 4 0.2697 0.5219 0.2671 1
N N4 4 0.4635 0.5423 0.4301 1
Cl Cl5 4 0.0053 0.6751 0.1377 1
Cl Cl6 4 0.0730 0.1816 0.6362 1
Cl Cl7 4 0.2298 0.0083 0.9938 1
Cl Cl8 4 0.2599 0.5636 0.0770 1
Cl Cl9 4 0.3119 0.6628 0.8433 1
Cl Cl10 4 0.3838 0.2262 0.4409 1
Cl Cl11 4 0.4547 0.1744 0.2160 1
] | 3.08 | 0.002 | 0.5545 | 0.0042 |
MP | AgO2F | data_[Ag4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.0745]
_cell_length_b [8.0432]
_cell_length_c [4.4086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [AgO2F]
_chemical_formula_sum '[Ag4 O8 F4]'
_cell_volume [250.8575]
_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 0.2182 0.5000 0.5000 1
O O1 8 0.0884 0.1196 0.7115 1
F F2 4 0.0000 0.3780 0.2500 1
] | 0.496 | 0.034 | 0.204 | 0.0402 |
MP | NaCa2ZrSi2O9 | data_[Na4Ca8Zr4Si8O36]
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
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.4993]
_cell_length_b [10.5074]
_cell_length_c [10.9880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaCa2ZrSi2O9]
_chemical_formula_sum '[Na4 Ca8 Zr4 Si8 O36]'
_cell_volume [815.4113]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3048 0.8297 0.8709 1
Na Na1 2 0.4374 0.6726 0.6290 1
Ca Ca2 2 0.0460 0.5564 0.3479 1
Ca Ca3 2 0.1737 0.3204 0.1259 1
Ca Ca4 2 0.3062 0.4453 0.8486 1
Ca Ca5 2 0.4478 0.0517 0.6469 1
Zr Zr6 2 0.0650 0.1892 0.3755 1
Zr Zr7 2 0.1964 0.9532 0.1545 1
Si Si8 2 0.1233 0.8721 0.4257 1
Si Si9 2 0.1977 0.6264 0.0713 1
Si Si10 2 0.3766 0.1259 0.9373 1
Si Si11 2 0.4509 0.3727 0.5667 1
O O12 2 0.0116 0.3477 0.2712 1
O O13 2 0.0387 0.8782 0.2677 1
O O14 2 0.0428 0.7470 0.4750 1
O O15 2 0.0649 0.5119 0.9816 1
O O16 2 0.0965 0.0078 0.4906 1
O O17 2 0.1221 0.7722 0.0350 1
O O18 2 0.2050 0.6271 0.7296 1
O O19 2 0.2162 0.1184 0.2547 1
O O20 2 0.2419 0.5892 0.2209 1
O O21 2 0.2708 0.0933 0.7867 1
O O22 2 0.3380 0.2385 0.5200 1
O O23 2 0.3381 0.2690 0.9814 1
O O24 2 0.3451 0.0124 0.0328 1
O O25 2 0.3485 0.4996 0.4923 1
O O26 2 0.3576 0.8546 0.4783 1
O O27 2 0.3883 0.6100 0.0263 1
O O28 2 0.4743 0.8875 0.2739 1
O O29 2 0.4901 0.3561 0.2473 1
] | 0.138 | 0.061 | 0.0822 | 0.0635 |
MP | Li3SbS4 | data_[Li6Sb2S8]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.6686]
_cell_length_b [5.6686]
_cell_length_c [11.1237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Li3SbS4]
_chemical_formula_sum '[Li6 Sb2 S8]'
_cell_volume [357.4338]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.2500 1
Li Li1 2 0.0000 0.0000 0.5000 1
Sb Sb2 2 0.0000 0.0000 0.0000 1
S S3 8 0.2405 0.2405 0.1248 1
] | 2.139 | 0.005 | 0.4701 | 0.0088 |
MP | Li3CuS2 | data_[Li24Cu8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_132]
_cell_length_a [9.1866]
_cell_length_b [9.1866]
_cell_length_c [9.1866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [214]
_chemical_formula_structural [Li3CuS2]
_chemical_formula_sum '[Li24 Cu8 S16]'
_cell_volume [775.2803]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 24 0.0000 0.2500 0.3842 1
Cu Cu1 8 0.1250 0.1250 0.1250 1
S S2 16 0.0097 0.4903 0.5097 1
] | 2.64 | 0.076 | 0.5182 | 0.0752 |
MP | KZn4P3 | data_[K3Zn12P9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0554]
_cell_length_b [4.0554]
_cell_length_c [34.3894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KZn4P3]
_chemical_formula_sum '[K3 Zn12 P9]'
_cell_volume [489.8060]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 -0.0000 -0.0000 0.5000 1
Zn Zn1 6 0.0000 0.0000 0.0865 1
Zn Zn2 6 0.0000 0.0000 0.3035 1
P P3 6 0.0000 0.0000 0.2347 1
P P4 3 0.0000 0.0000 0.0000 1
] | 0.501 | 0.0 | 0.2053 | 0.0 |
MP | Li2MnCo3O8 | data_[Li8Mn4Co12O32]
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 [P4_332]
_cell_length_a [8.1197]
_cell_length_b [8.1197]
_cell_length_c [8.1197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Li2MnCo3O8]
_chemical_formula_sum '[Li8 Mn4 Co12 O32]'
_cell_volume [535.3234]
_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 0.0026 0.5026 0.9974 1
Mn Mn1 4 0.1250 0.1250 0.1250 1
Co Co2 12 0.1248 0.8748 0.8750 1
O O3 24 0.1112 0.1116 0.8876 1
O O4 8 0.1097 0.3903 0.6097 1
] | 0.006 | 0.017 | 0.007 | 0.0232 |
MP | Li3SbN3(O3F)3 | data_[Li12Sb4N12O36F12]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.4267]
_cell_length_b [14.1491]
_cell_length_c [7.0002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li3SbN3(O3F)3]
_chemical_formula_sum '[Li12 Sb4 N12 O36 F12]'
_cell_volume [1032.7257]
_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 0.2136 0.2439 0.7219 1
Li Li1 4 0.0000 0.4060 0.6067 1
Sb Sb2 4 0.0000 0.1321 0.3573 1
N N3 8 0.2308 0.4510 0.7540 1
N N4 4 0.0000 0.2954 0.9749 1
O O5 8 0.1054 0.2993 0.0602 1
O O6 8 0.1261 0.4948 0.7396 1
O O7 8 0.1826 0.0191 0.3660 1
O O8 8 0.2493 0.3768 0.6559 1
O O9 4 0.0000 0.2851 0.7906 1
F F10 8 0.1341 0.2274 0.4594 1
F F11 4 0.0000 0.0831 0.6168 1
] | 3.344 | 0.1 | 0.5742 | 0.0929 |
MP | Li3Fe(PO4)2 | data_[Li12Fe4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.2179]
_cell_length_b [10.3672]
_cell_length_c [8.3137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li3Fe(PO4)2]
_chemical_formula_sum '[Li12 Fe4 P8 O32]'
_cell_volume [684.0284]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3560 0.4084 0.8442 1
Li Li1 2 0.3905 0.0867 0.3978 1
Li Li2 2 0.4562 0.1691 0.7176 1
Li Li3 2 0.5963 0.4141 0.5857 1
Li Li4 2 0.6416 0.0947 0.1577 1
Li Li5 2 0.8298 0.3970 0.3419 1
Fe Fe6 2 0.1008 0.4055 0.0947 1
Fe Fe7 2 0.9112 0.0853 0.9089 1
P P8 2 0.2325 0.3453 0.4633 1
P P9 2 0.2938 0.1591 0.0297 1
P P10 2 0.7182 0.3405 0.9706 1
P P11 2 0.7661 0.1586 0.5431 1
O O12 2 0.0703 0.3552 0.3073 1
O O13 2 0.1271 0.0950 0.0506 1
O O14 2 0.1806 0.4211 0.6097 1
O O15 2 0.2451 0.3080 0.9943 1
O O16 2 0.2747 0.2073 0.5165 1
O O17 2 0.3512 0.1043 0.8836 1
O O18 2 0.3753 0.4191 0.4181 1
O O19 2 0.4282 0.1438 0.1934 1
O O20 2 0.5733 0.3475 0.8102 1
O O21 2 0.6131 0.0935 0.5864 1
O O22 2 0.6758 0.4019 0.1207 1
O O23 2 0.7423 0.2996 0.4957 1
O O24 2 0.7680 0.1934 0.0073 1
O O25 2 0.8067 0.0804 0.3933 1
O O26 2 0.8798 0.4115 0.9403 1
O O27 2 0.9224 0.1403 0.6974 1
] | 2.251 | 0.034 | 0.4816 | 0.0402 |
MP | Li2CoSiO4 | data_[Li16Co8Si8O32]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [10.2557]
_cell_length_b [5.2349]
_cell_length_c [13.3957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Li2CoSiO4]
_chemical_formula_sum '[Li16 Co8 Si8 O32]'
_cell_volume [719.1794]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0135 0.0000 0.9467 1
Li Li1 4 0.0311 0.4996 0.5531 1
Li Li2 4 0.2068 0.8867 0.7946 1
Li Li3 4 0.2136 0.4068 0.7008 1
Co Co4 4 0.0314 0.9996 0.1878 1
Co Co5 4 0.2135 0.5089 0.9377 1
Si Si6 4 0.0302 0.5071 0.3086 1
Si Si7 4 0.2176 0.0038 0.5663 1
O O8 4 0.0134 0.7983 0.8102 1
O O9 4 0.0232 0.3650 0.7027 1
O O10 4 0.0396 0.3616 0.9069 1
O O11 4 0.0800 0.8496 0.5808 1
O O12 4 0.1749 0.8406 0.0014 1
O O13 4 0.1778 0.2762 0.5138 1
O O14 4 0.1895 0.5654 0.3100 1
O O15 4 0.2204 0.0662 0.1785 1
] | 2.953 | 0.07 | 0.5445 | 0.0706 |
MP | Ba4Li(BiO4)3 | data_[Ba8Li2Bi6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.6376]
_cell_length_b [8.6376]
_cell_length_c [8.6376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ba4Li(BiO4)3]
_chemical_formula_sum '[Ba8 Li2 Bi6 O24]'
_cell_volume [644.4406]
_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 8 0.2500 0.2500 0.2500 1
Li Li1 2 0.0000 0.0000 0.0000 1
Bi Bi2 6 0.0000 0.0000 0.5000 1
O O3 12 0.0000 0.0000 0.2611 1
O O4 12 0.0000 0.2500 0.5000 1
] | 0.566 | 0.0 | 0.2223 | 0.0 |
MP | La2TiO5 | data_[La8Ti4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0704]
_cell_length_b [3.9357]
_cell_length_c [11.5358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La2TiO5]
_chemical_formula_sum '[La8 Ti4 O20]'
_cell_volume [502.6127]
_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 0.0979 0.7500 0.2829 1
La La1 4 0.1367 0.7500 0.9407 1
Ti Ti2 4 0.1918 0.7500 0.6272 1
O O3 4 0.0083 0.2500 0.8978 1
O O4 4 0.0355 0.7500 0.6673 1
O O5 4 0.2211 0.2500 0.2707 1
O O6 4 0.2262 0.7500 0.4659 1
O O7 4 0.2390 0.2500 0.6237 1
] | 3.289 | 0.0 | 0.5702 | 0.0 |
MP | LaHoO3 | data_[La4Ho4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ho 1.2300 1.7500 1.0410
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0755]
_cell_length_b [8.5760]
_cell_length_c [5.8835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaHoO3]
_chemical_formula_sum '[La4 Ho4 O12]'
_cell_volume [306.5520]
_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 0.0467 0.2500 0.9817 1
Ho Ho1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1979 0.5715 0.1967 1
O O3 4 0.0566 0.7500 0.6314 1
] | 4.385 | 0.035 | 0.6404 | 0.0411 |
MP | Al4CdO7 | data_[Al16Cd4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8132]
_cell_length_b [8.9768]
_cell_length_c [5.4663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Al4CdO7]
_chemical_formula_sum '[Al16 Cd4 O28]'
_cell_volume [604.1495]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1214 0.4386 0.2318 1
Al Al1 8 0.1585 0.0833 0.3148 1
Cd Cd2 4 0.0000 0.2055 0.7500 1
O O3 8 0.1146 0.0636 0.5922 1
O O4 8 0.1161 0.2500 0.1480 1
O O5 8 0.1960 0.4482 0.5669 1
O O6 4 0.0000 0.4711 0.7500 1
] | 3.064 | 0.0 | 0.5532 | 0.0 |
MP | ZnH2C4(S3N2)2 | data_[Zn4H8C16S24N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.1274]
_cell_length_b [11.7110]
_cell_length_c [7.7527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [ZnH2C4(S3N2)2]
_chemical_formula_sum '[Zn4 H8 C16 S24 N16]'
_cell_volume [1191.8535]
_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
[
Zn Zn0 4 0.0000 0.1632 0.2500 1
H H1 8 0.1559 0.1461 0.6088 1
C C2 8 0.0989 0.3105 0.5719 1
C C3 8 0.2386 0.1204 0.1961 1
S S4 8 0.0199 0.2875 0.0072 1
S S5 8 0.1406 0.0397 0.2789 1
S S6 8 0.1492 0.4439 0.6184 1
N N7 8 0.1692 0.2325 0.6158 1
N N8 8 0.2407 0.2327 0.1838 1
] | 2.32 | 0.192 | 0.4884 | 0.1514 |
MP | Te2N2O7 | data_[Te8N8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
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 [11.2659]
_cell_length_b [9.3325]
_cell_length_c [6.7923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te2N2O7]
_chemical_formula_sum '[Te8 N8 O28]'
_cell_volume [714.1305]
_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 0.1656 0.1128 0.0410 1
Te Te1 4 0.3176 0.1012 0.5618 1
N N2 4 0.1136 0.7461 0.4306 1
N N3 4 0.4704 0.6805 0.6709 1
O O4 4 0.0375 0.6351 0.4588 1
O O5 4 0.0715 0.6404 0.8814 1
O O6 4 0.1570 0.1947 0.4374 1
O O7 4 0.2327 0.0338 0.7914 1
O O8 4 0.3302 0.1991 0.1314 1
O O9 4 0.3664 0.6663 0.6365 1
O O10 4 0.4889 0.0778 0.6918 1
] | 1.257 | 0.176 | 0.3581 | 0.142 |
MP | Rb2SbCl3F2 | data_[Rb6Sb3Cl9F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6372]
_cell_length_b [7.6439]
_cell_length_c [13.4064]
_cell_angle_alpha [84.5563]
_cell_angle_beta [78.9102]
_cell_angle_gamma [60.6896]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2SbCl3F2]
_chemical_formula_sum '[Rb6 Sb3 Cl9 F6]'
_cell_volume [669.7051]
_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
[
Rb Rb0 2 0.1011 0.0001 0.6833 1
Rb Rb1 2 0.3057 0.3317 0.0895 1
Rb Rb2 2 0.4352 0.3375 0.6930 1
Sb Sb3 2 0.2004 0.3348 0.3980 1
Sb Sb4 1 0.0000 0.0000 0.0000 1
Cl Cl5 2 0.1457 0.6752 0.8843 1
Cl Cl6 2 0.1858 0.6820 0.4983 1
Cl Cl7 2 0.2584 0.1058 0.8824 1
Cl Cl8 2 0.2847 0.7857 0.1165 1
Cl Cl9 1 0.5000 0.0000 0.5000 1
F F10 2 0.0175 0.5447 0.3085 1
F F11 2 0.2308 0.1263 0.3067 1
F F12 2 0.4371 0.3372 0.3049 1
] | 3.009 | 0.0 | 0.5489 | 0.0 |
MP | Te21(Mo3I11)2 | data_[Te21Mo6I22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.0315]
_cell_length_b [13.1815]
_cell_length_c [17.9627]
_cell_angle_alpha [83.5382]
_cell_angle_beta [80.5268]
_cell_angle_gamma [71.2383]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Te21(Mo3I11)2]
_chemical_formula_sum '[Te21 Mo6 I22]'
_cell_volume [2434.4952]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.0413 0.1285 0.4885 1
Te Te1 1 0.1503 0.4253 0.9399 1
Te Te2 1 0.1613 0.5390 0.6102 1
Te Te3 1 0.1909 0.9462 0.3588 1
Te Te4 1 0.2991 0.2086 0.5373 1
Te Te5 1 0.3330 0.3253 0.2090 1
Te Te6 1 0.3515 0.1814 0.0502 1
Te Te7 1 0.3933 0.1699 0.3811 1
Te Te8 1 0.4508 0.8582 0.3787 1
Te Te9 1 0.5367 0.1527 0.6024 1
Te Te10 1 0.6092 0.6832 0.8090 1
Te Te11 1 0.6400 0.8232 0.6151 1
Te Te12 1 0.6546 0.8011 0.9471 1
Te Te13 1 0.6635 0.3706 0.4065 1
Te Te14 1 0.7013 0.8222 0.4583 1
Te Te15 1 0.8261 0.9950 0.6596 1
Te Te16 1 0.8558 0.5689 0.0456 1
Te Te17 1 0.8730 0.4290 0.4146 1
Te Te18 1 0.9764 0.9373 0.5208 1
Te Te19 1 0.9783 0.8220 0.8970 1
Te Te20 1 0.9984 0.1692 0.0735 1
Mo Mo21 1 0.1491 0.2381 0.1515 1
Mo Mo22 1 0.1901 0.3801 0.0916 1
Mo Mo23 1 0.2963 0.0257 0.4576 1
Mo Mo24 1 0.7076 0.9867 0.5395 1
Mo Mo25 1 0.8085 0.5989 0.8925 1
Mo Mo26 1 0.8374 0.7423 0.8247 1
I I27 1 0.0716 0.6964 0.7234 1
I I28 1 0.0814 0.6357 0.4768 1
I I29 1 0.1037 0.5326 0.2015 1
I I30 1 0.1220 0.9573 0.1259 1
I I31 1 0.1326 0.1772 0.9198 1
I I32 1 0.1908 0.2071 0.7026 1
I I33 1 0.2258 0.6032 0.9611 1
I I34 1 0.3222 0.9232 0.5936 1
I I35 1 0.3969 0.8974 0.9142 1
I I36 1 0.4206 0.3270 0.8609 1
I I37 1 0.4653 0.5574 0.3804 1
I I38 1 0.5706 0.1605 0.1560 1
I I39 1 0.5803 0.6578 0.1288 1
I I40 1 0.5936 0.5489 0.7024 1
I I41 1 0.7136 0.0872 0.3994 1
I I42 1 0.7529 0.8262 0.2799 1
I I43 1 0.7728 0.3886 0.0244 1
I I44 1 0.8491 0.0379 0.8613 1
I I45 1 0.8676 0.7932 0.0739 1
I I46 1 0.9027 0.4056 0.5662 1
I I47 1 0.9108 0.2555 0.2379 1
I I48 1 0.9146 0.4412 0.7978 1
] | 0.166 | 0.349 | 0.0943 | 0.232 |
MP | Zn(InSe2)2 | data_[Zn8In16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.3184]
_cell_length_b [11.3184]
_cell_length_c [11.3184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zn(InSe2)2]
_chemical_formula_sum '[Zn8 In16 Se32]'
_cell_volume [1449.9493]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0000 0.0000 0.5000 1
In In1 16 0.1250 0.1250 0.1250 1
Se Se2 32 0.1204 0.3796 0.6204 1
] | 0.699 | 0.059 | 0.2541 | 0.0618 |
MP | GaH12C4NCl3 | data_[Ga8H96C32N8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
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 [13.0471]
_cell_length_b [13.0471]
_cell_length_c [13.0471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [GaH12C4NCl3]
_chemical_formula_sum '[Ga8 H96 C32 N8 Cl24]'
_cell_volume [2220.9515]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.0540 0.0540 0.0540 1
H H1 24 0.0754 0.7360 0.2168 1
H H2 24 0.0777 0.6360 0.7690 1
H H3 24 0.1359 0.2201 0.2417 1
H H4 24 0.1409 0.6619 0.6505 1
C C5 24 0.1207 0.6937 0.7253 1
C C6 8 0.2154 0.2154 0.2154 1
N N7 8 0.2181 0.7181 0.7819 1
Cl Cl8 24 0.0075 0.0530 0.2224 1
] | 3.941 | 0.08 | 0.6141 | 0.0783 |
MP | PbS | data_[Pb4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.0074]
_cell_length_b [6.0255]
_cell_length_c [22.4386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [PbS]
_chemical_formula_sum '[Pb4 S4]'
_cell_volume [808.5468]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.2281 0.4981 0.9374 1
S S1 4 0.2298 0.9816 0.9420 1
] | 1.672 | 0.058 | 0.4164 | 0.061 |
MP | Rb3Sc2Si4(O2F)5 | data_[Rb12Sc8Si16O40F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7573]
_cell_length_b [8.3952]
_cell_length_c [18.7215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb3Sc2Si4(O2F)5]
_chemical_formula_sum '[Rb12 Sc8 Si16 O40 F20]'
_cell_volume [1533.5673]
_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 0.0059 0.2500 0.4860 1
Rb Rb1 4 0.1392 0.7500 0.8756 1
Rb Rb2 4 0.1424 0.2500 0.8702 1
Sc Sc3 8 0.1892 0.5001 0.0536 1
Si Si4 8 0.0698 0.0631 0.6789 1
Si Si5 8 0.1629 0.0628 0.2249 1
O O6 8 0.0654 0.0382 0.2956 1
O O7 8 0.0891 0.0155 0.1509 1
O O8 8 0.1225 0.0109 0.6009 1
O O9 8 0.1932 0.0383 0.7395 1
O O10 4 0.0210 0.2500 0.6821 1
O O11 4 0.2119 0.2500 0.2276 1
F F12 8 0.2240 0.0053 0.4555 1
F F13 4 0.0000 0.0000 0.0000 1
F F14 4 0.1750 0.7500 0.0490 1
F F15 4 0.1904 0.2500 0.0424 1
] | 5.195 | 0.0 | 0.6827 | 0.0 |
MP | SeS4N3Cl5 | data_[Se4S16N12Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
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 [P2_1/c]
_cell_length_a [8.5961]
_cell_length_b [18.6316]
_cell_length_c [8.6911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SeS4N3Cl5]
_chemical_formula_sum '[Se4 S16 N12 Cl20]'
_cell_volume [1358.0353]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Se Se0 4 0.4862 0.0923 0.1343 1
S S1 4 0.0798 0.2362 0.7410 1
S S2 4 0.1187 0.0949 0.6023 1
S S3 4 0.1780 0.5612 0.7781 1
S S4 4 0.2070 0.6631 0.6791 1
N N5 4 0.0308 0.5602 0.8563 1
N N6 4 0.0728 0.7172 0.6990 1
N N7 4 0.1526 0.1765 0.6483 1
Cl Cl8 4 0.1976 0.0901 0.0440 1
Cl Cl9 4 0.2313 0.5908 0.2803 1
Cl Cl10 4 0.4591 0.1053 0.3878 1
Cl Cl11 4 0.4818 0.5589 0.6612 1
Cl Cl12 4 0.4881 0.2100 0.0774 1
] | 2.395 | 0.204 | 0.4957 | 0.1583 |
MP | V2CoO6 | data_[V2Co1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P1]
_cell_length_a [4.9978]
_cell_length_b [5.1193]
_cell_length_c [5.3057]
_cell_angle_alpha [115.5495]
_cell_angle_beta [91.8169]
_cell_angle_gamma [118.8056]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V2CoO6]
_chemical_formula_sum '[V2 Co1 O6]'
_cell_volume [102.2737]
_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 0.4940 0.9591 0.4581 1
V V1 1 0.9772 0.9528 0.9639 1
Co Co2 1 0.7098 0.4101 0.1088 1
O O3 1 0.1323 0.8906 0.2801 1
O O4 1 0.2698 0.9483 0.7979 1
O O5 1 0.4061 0.5435 0.2861 1
O O6 1 0.6657 0.5308 0.7808 1
O O7 1 0.7507 0.1360 0.2789 1
O O8 1 0.8452 0.1303 0.7970 1
] | 1.506 | 0.127 | 0.3945 | 0.1113 |
MP | LiMnPCO7 | data_[Li4Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1167]
_cell_length_b [6.2371]
_cell_length_c [16.6724]
_cell_angle_alpha [90.9601]
_cell_angle_beta [94.2590]
_cell_angle_gamma [90.2714]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMnPCO7]
_chemical_formula_sum '[Li4 Mn4 P4 C4 O28]'
_cell_volume [530.5185]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2424 0.4724 0.3690 1
Li Li1 1 0.2478 0.4688 0.8714 1
Li Li2 1 0.7537 0.5280 0.6308 1
Li Li3 1 0.7560 0.9671 0.1307 1
Mn Mn4 1 0.2061 0.2541 0.1647 1
Mn Mn5 1 0.2062 0.2477 0.6647 1
Mn Mn6 1 0.7941 0.7471 0.8351 1
Mn Mn7 1 0.7944 0.7619 0.3354 1
P P8 1 0.2763 0.7442 0.7132 1
P P9 1 0.2766 0.7515 0.2127 1
P P10 1 0.7235 0.2530 0.2874 1
P P11 1 0.7238 0.2519 0.7868 1
C C12 1 0.2896 0.2454 0.0248 1
C C13 1 0.2900 0.2608 0.5248 1
C C14 1 0.7091 0.7512 0.9749 1
C C15 1 0.7106 0.7365 0.4747 1
O O16 1 0.0544 0.2468 0.0521 1
O O17 1 0.0558 0.2410 0.5521 1
O O18 1 0.1424 0.7323 0.7930 1
O O19 1 0.1431 0.7397 0.2924 1
O O20 1 0.1749 0.9428 0.1613 1
O O21 1 0.1757 0.5578 0.6551 1
O O22 1 0.2073 0.9448 0.6651 1
O O23 1 0.2079 0.5568 0.1569 1
O O24 1 0.3370 0.2770 0.4540 1
O O25 1 0.3381 0.2624 0.9539 1
O O26 1 0.4221 0.2730 0.2676 1
O O27 1 0.4229 0.2776 0.7673 1
O O28 1 0.4712 0.2292 0.0859 1
O O29 1 0.4724 0.2623 0.5863 1
O O30 1 0.5279 0.7315 0.9136 1
O O31 1 0.5285 0.7359 0.4135 1
O O32 1 0.5776 0.7197 0.7325 1
O O33 1 0.5782 0.7735 0.2325 1
O O34 1 0.6605 0.7631 0.0461 1
O O35 1 0.6624 0.7224 0.5459 1
O O36 1 0.7913 0.0510 0.8348 1
O O37 1 0.7917 0.0644 0.3436 1
O O38 1 0.8255 0.4381 0.8450 1
O O39 1 0.8269 0.4496 0.3383 1
O O40 1 0.8566 0.2340 0.2076 1
O O41 1 0.8581 0.2646 0.7071 1
O O42 1 0.9441 0.7606 0.9476 1
O O43 1 0.9452 0.7542 0.4479 1
] | 1.096 | 0.027 | 0.3318 | 0.0335 |
MP | La2MnGaO6 | data_[La4Mn2Ga2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5214]
_cell_length_b [5.5499]
_cell_length_c [9.7467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2MnGaO6]
_chemical_formula_sum '[La4 Mn2 Ga2 O12]'
_cell_volume [249.6982]
_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 0.2385 0.5345 0.2480 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Ga Ga2 2 0.5000 0.0000 0.5000 1
O O3 4 0.1671 0.7198 0.9557 1
O O4 4 0.2312 0.2118 0.9532 1
O O5 4 0.3484 0.5155 0.7659 1
] | 1.555 | 0.097 | 0.4011 | 0.0907 |
MP | KAlSi3O8 | data_[K4Al4Si12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.7275]
_cell_length_b [13.3225]
_cell_length_c [7.2300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KAlSi3O8]
_chemical_formula_sum '[K4 Al4 Si12 O32]'
_cell_volume [756.0817]
_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 0.2115 0.4939 0.8613 1
Al Al1 4 0.2104 0.3822 0.3433 1
Si Si2 4 0.0085 0.1881 0.2216 1
Si Si3 4 0.0147 0.8152 0.2258 1
Si Si4 4 0.2150 0.6192 0.3453 1
O O5 4 0.0248 0.3077 0.2485 1
O O6 4 0.0482 0.6930 0.2627 1
O O7 4 0.1398 0.5072 0.2842 1
O O8 4 0.1649 0.8462 0.7787 1
O O9 4 0.1656 0.1453 0.7723 1
O O10 4 0.1737 0.1299 0.4028 1
O O11 4 0.1787 0.8752 0.3893 1
O O12 2 0.0000 0.1472 0.0000 1
O O13 2 0.0000 0.8468 0.0000 1
] | 4.747 | 0.007 | 0.6602 | 0.0115 |
MP | CoH8(CO5)2 | data_[Co2H16C4O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4588]
_cell_length_b [6.0313]
_cell_length_c [11.9863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH8(CO5)2]
_chemical_formula_sum '[Co2 H16 C4 O20]'
_cell_volume [424.9876]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1
H H1 4 0.1707 0.6474 0.3602 1
H H2 4 0.2115 0.6903 0.9827 1
H H3 4 0.2848 0.1837 0.5694 1
H H4 4 0.4220 0.0888 0.1153 1
C C5 4 0.2538 0.6559 0.1746 1
O O6 4 0.0954 0.7105 0.4134 1
O O7 4 0.1104 0.6754 0.6429 1
O O8 4 0.2836 0.1525 0.0463 1
O O9 4 0.3114 0.5840 0.2836 1
O O10 4 0.3266 0.5706 0.0993 1
] | 0.576 | 0.046 | 0.2248 | 0.0509 |
MP | KSiSbO5 | data_[K8Si8Sb8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.2100]
_cell_length_b [6.5685]
_cell_length_c [10.7903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KSiSbO5]
_chemical_formula_sum '[K8 Si8 Sb8 O40]'
_cell_volume [936.2663]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1075 0.6971 0.0632 1
K K1 4 0.1194 0.2750 0.8071 1
Si Si2 4 0.0000 0.1715 0.2506 1
Si Si3 4 0.1810 0.5030 0.5014 1
Sb Sb4 4 0.1194 0.9998 0.5010 1
Sb Sb5 4 0.2478 0.2530 0.2501 1
O O6 4 0.0102 0.0284 0.3759 1
O O7 4 0.0133 0.9878 0.6338 1
O O8 4 0.0993 0.3184 0.2310 1
O O9 4 0.1016 0.6865 0.7690 1
O O10 4 0.1079 0.6991 0.4737 1
O O11 4 0.1089 0.3051 0.5318 1
O O12 4 0.2261 0.9789 0.6314 1
O O13 4 0.2287 0.0328 0.3759 1
O O14 4 0.2406 0.9580 0.8858 1
O O15 4 0.2412 0.0407 0.1192 1
] | 2.808 | 0.0 | 0.5326 | 0.0 |
MP | HfTlF5 | data_[Hf4Tl4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6720]
_cell_length_b [7.9673]
_cell_length_c [7.9884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HfTlF5]
_chemical_formula_sum '[Hf4 Tl4 F20]'
_cell_volume [435.2205]
_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
[
Hf Hf0 4 0.0090 0.6622 0.8409 1
Tl Tl1 4 0.4310 0.0287 0.2034 1
F F2 4 0.0049 0.5631 0.2891 1
F F3 4 0.0122 0.7099 0.5650 1
F F4 4 0.1718 0.0054 0.5711 1
F F5 4 0.2738 0.2086 0.8369 1
F F6 4 0.2927 0.7068 0.9129 1
] | 4.768 | 0.0 | 0.6613 | 0.0 |
MP | BaSrTl2 | data_[Ba2Sr2Tl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.4562]
_cell_length_b [14.4081]
_cell_length_c [20.4028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaSrTl2]
_chemical_formula_sum '[Ba2 Sr2 Tl4]'
_cell_volume [3661.6846]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.5000 1
Sr Sr1 2 0.0000 0.0000 0.0000 1
Tl Tl2 4 0.2472 0.0000 0.0000 1
] | 0.424 | 1.553 | 0.1837 | 0.5782 |
MP | CsTmMnSe3 | data_[Cs4Tm4Mn4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tm 1.2500 1.7500 1.0950
Mn 1.5500 1.4000 0.6483
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2167]
_cell_length_b [16.2158]
_cell_length_c [10.9517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsTmMnSe3]
_chemical_formula_sum '[Cs4 Tm4 Mn4 Se12]'
_cell_volume [748.8549]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2570 0.2500 1
Tm Tm1 4 0.0000 0.0000 0.0000 1
Mn Mn2 4 0.0000 0.4632 0.7500 1
Se Se3 8 0.0000 0.3856 0.5548 1
Se Se4 4 0.0000 0.0544 0.7500 1
] | 0.504 | 0.0 | 0.2061 | 0.0 |
MP | NaMgH3 | data_[Na4Mg4H12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4420]
_cell_length_b [7.6419]
_cell_length_c [5.3620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaMgH3]
_chemical_formula_sum '[Na4 Mg4 H12]'
_cell_volume [222.9931]
_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 0.0304 0.2500 0.9944 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
H H2 8 0.2068 0.5436 0.2052 1
H H3 4 0.0274 0.7500 0.5833 1
] | 3.103 | 0.0 | 0.5563 | 0.0 |
MP | Mg30VCrO32 | data_[Mg30V1Cr1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5116]
_cell_length_b [8.5116]
_cell_length_c [8.5920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30VCrO32]
_chemical_formula_sum '[Mg30 V1 Cr1 O32]'
_cell_volume [622.4656]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2506 0.2507 1
Mg Mg1 8 0.2505 0.5000 0.2517 1
Mg Mg2 4 0.2498 0.2498 0.0000 1
Mg Mg3 4 0.2500 0.2500 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
V V8 1 0.0000 0.0000 0.0000 1
Cr Cr9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2499 0.2499 0.2493 1
O O11 4 0.0000 0.2501 0.5000 1
O O12 4 0.0000 0.2551 0.0000 1
O O13 4 0.0000 0.5000 0.2500 1
O O14 4 0.2473 0.5000 0.5000 1
O O15 4 0.2497 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2544 1
O O17 2 0.5000 0.5000 0.2648 1
] | 1.73 | 0.017 | 0.4236 | 0.0232 |
MP | AuCN | data_[Au1C1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [3.6616]
_cell_length_b [3.6616]
_cell_length_c [5.1135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [AuCN]
_chemical_formula_sum '[Au1 C1 N1]'
_cell_volume [59.3721]
_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
[
Au Au0 1 0.0000 0.0000 0.0191 1
C C1 1 0.0000 0.0000 0.3993 1
N N2 1 0.0000 0.0000 0.6276 1
] | 1.861 | 0.251 | 0.4394 | 0.1839 |
MP | NiO2 | data_[Ni3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.7998]
_cell_length_b [2.7998]
_cell_length_c [14.3834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NiO2]
_chemical_formula_sum '[Ni3 O6]'
_cell_volume [97.6411]
_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
[
Ni Ni0 3 0.0000 0.0000 0.0000 1
O O1 6 0.0000 0.0000 0.2680 1
] | 1.6 | 0.13 | 0.4071 | 0.1133 |
MP | Mg(BiO3)2 | data_[Mg2Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.9323]
_cell_length_b [4.9323]
_cell_length_c [9.9325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Mg(BiO3)2]
_chemical_formula_sum '[Mg2 Bi4 O12]'
_cell_volume [241.6374]
_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
Bi Bi1 4 0.0000 0.0000 0.3330 1
O O2 8 0.1912 0.8088 0.1642 1
O O3 4 0.1974 0.8026 0.5000 1
] | 0.002 | 0.0 | 0.0029 | 0.0 |
MP | Rb2PH3SO8 | data_[Rb4P2H6S2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7613]
_cell_length_b [8.2892]
_cell_length_c [9.1925]
_cell_angle_alpha [90.0784]
_cell_angle_beta [110.4304]
_cell_angle_gamma [93.8922]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2PH3SO8]
_chemical_formula_sum '[Rb4 P2 H6 S2 O16]'
_cell_volume [552.7214]
_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 0.2382 0.8240 0.6073 1
Rb Rb1 2 0.2744 0.3320 0.8596 1
P P2 2 0.1929 0.7839 0.0444 1
H H3 2 0.1416 0.0278 0.2838 1
H H4 2 0.4172 0.5012 0.2543 1
H H5 1 0.0000 0.0000 0.0000 1
H H6 1 0.5000 0.5000 0.5000 1
S S7 2 0.2418 0.3063 0.3997 1
O O8 2 0.0543 0.9974 0.3365 1
O O9 2 0.0988 0.6927 0.1372 1
O O10 2 0.1458 0.9576 0.0017 1
O O11 2 0.2207 0.1901 0.5257 1
O O12 2 0.3359 0.7246 0.9896 1
O O13 2 0.3480 0.4595 0.5034 1
O O14 2 0.3817 0.2296 0.3419 1
O O15 2 0.4194 0.4249 0.1736 1
] | 0.755 | 0.524 | 0.2664 | 0.305 |
MP | Co(MoO6)3 | data_[Co4Mo12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1863]
_cell_length_b [19.9648]
_cell_length_c [7.7733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Co(MoO6)3]
_chemical_formula_sum '[Co4 Mo12 O72]'
_cell_volume [1659.3088]
_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 0.2208 0.0103 0.2404 1
Mo Mo1 4 0.2165 0.7312 0.6360 1
Mo Mo2 4 0.3758 0.6417 0.4139 1
Mo Mo3 4 0.4650 0.2362 0.2727 1
O O4 4 0.0334 0.2131 0.5500 1
O O5 4 0.0814 0.6948 0.0135 1
O O6 4 0.1063 0.0721 0.1404 1
O O7 4 0.1080 0.6697 0.6027 1
O O8 4 0.1231 0.5316 0.5504 1
O O9 4 0.1686 0.5236 0.9183 1
O O10 4 0.2314 0.7398 0.3675 1
O O11 4 0.2415 0.5946 0.3463 1
O O12 4 0.2497 0.1656 0.7605 1
O O13 4 0.2758 0.0474 0.0711 1
O O14 4 0.3093 0.0521 0.4411 1
O O15 4 0.3387 0.1725 0.6944 1
O O16 4 0.3387 0.5492 0.8363 1
O O17 4 0.3454 0.1810 0.2445 1
O O18 4 0.3661 0.6796 0.6545 1
O O19 4 0.3770 0.6817 0.1798 1
O O20 4 0.4946 0.2354 0.0280 1
O O21 4 0.4965 0.5854 0.4742 1
] | 0.072 | 0.764 | 0.05 | 0.3871 |
MP | NaInH8(NF3)2 | data_[Na4In4H32N8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
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 [Fm-3m]
_cell_length_a [8.7674]
_cell_length_b [8.7674]
_cell_length_c [8.7674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaInH8(NF3)2]
_chemical_formula_sum '[Na4 In4 H32 N8 F24]'
_cell_volume [673.9245]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
In In1 4 0.0000 0.0000 0.5000 1
H H2 32 0.1822 0.1822 0.1822 1
N N3 8 0.2500 0.2500 0.2500 1
F F4 24 0.0000 0.0000 0.2583 1
] | 5.008 | 0.028 | 0.6735 | 0.0345 |
MP | Li6Fe3Sb3O16 | data_[Li12Fe6Sb6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5155]
_cell_length_b [6.1194]
_cell_length_c [10.0401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4931]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li6Fe3Sb3O16]
_chemical_formula_sum '[Li12 Fe6 Sb6 O32]'
_cell_volume [646.0368]
_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 0.0071 0.0000 0.5046 1
Li Li1 2 0.0090 0.0000 0.9991 1
Li Li2 2 0.1580 0.5000 0.0002 1
Li Li3 2 0.1733 0.5000 0.3892 1
Li Li4 2 0.3322 0.0000 0.8752 1
Li Li5 2 0.3351 0.0000 0.5012 1
Fe Fe6 4 0.0827 0.2523 0.7163 1
Fe Fe7 2 0.1676 0.0000 0.2179 1
Sb Sb8 4 0.4149 0.2468 0.2154 1
Sb Sb9 2 0.3294 0.5000 0.7146 1
O O10 4 0.0723 0.2337 0.1094 1
O O11 4 0.2378 0.2712 0.8224 1
O O12 4 0.2613 0.2303 0.3249 1
O O13 4 0.4267 0.2694 0.6095 1
O O14 2 0.0181 0.5000 0.8132 1
O O15 2 0.1509 0.0000 0.6218 1
O O16 2 0.1727 0.5000 0.5983 1
O O17 2 0.3348 0.0000 0.1002 1
O O18 2 0.3446 0.5000 0.1043 1
O O19 2 0.4883 0.0000 0.3269 1
O O20 2 0.4913 0.5000 0.8220 1
O O21 2 0.4970 0.5000 0.3232 1
] | 0.059 | 0.074 | 0.0429 | 0.0737 |
MP | CsLi2(H2N)3 | data_[Cs4Li8H24N12]
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
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.1299]
_cell_length_b [13.1138]
_cell_length_c [5.8715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsLi2(H2N)3]
_chemical_formula_sum '[Cs4 Li8 H24 N12]'
_cell_volume [702.9836]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3117 0.2500 1
Li Li1 8 0.1510 0.0000 0.0000 1
H H2 8 0.0416 0.4396 0.7500 1
H H3 8 0.1465 0.2234 0.7500 1
H H4 8 0.2024 0.2667 0.7500 1
N N5 8 0.1301 0.1015 0.2500 1
N N6 4 0.0000 0.0546 0.2500 1
] | 0.664 | 0.409 | 0.246 | 0.2586 |
MP | TiSi7H42C14(ClO)2 | data_[Ti2Si14H84C28Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.7736]
_cell_length_b [18.5945]
_cell_length_c [10.4337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TiSi7H42C14(ClO)2]
_chemical_formula_sum '[Ti2 Si14 H84 C28 Cl4 O4]'
_cell_volume [1859.8571]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.3476 0.7348 0.5940 1
Si Si1 2 0.0295 0.3823 0.5891 1
Si Si2 2 0.0990 0.6643 0.9405 1
Si Si3 2 0.1393 0.8682 0.8011 1
Si Si4 2 0.1772 0.8918 0.5803 1
Si Si5 2 0.2525 0.7558 0.8832 1
Si Si6 2 0.3273 0.9934 0.5647 1
Si Si7 2 0.4660 0.7659 0.0423 1
H H8 2 0.0152 0.6216 0.7125 1
H H9 2 0.0163 0.2482 0.6006 1
H H10 2 0.0468 0.1514 0.8905 1
H H11 2 0.0501 0.9562 0.2382 1
H H12 2 0.0650 0.2394 0.9593 1
H H13 2 0.0735 0.3556 0.1000 1
H H14 2 0.0748 0.3910 0.8321 1
H H15 2 0.0863 0.7162 0.1588 1
H H16 2 0.1000 0.1878 0.2446 1
H H17 2 0.1008 0.8645 0.2284 1
H H18 2 0.1033 0.4165 0.2333 1
H H19 2 0.1050 0.0984 0.1856 1
H H20 2 0.1077 0.3222 0.2631 1
H H21 2 0.1230 0.5360 0.0080 1
H H22 2 0.1347 0.5028 0.5601 1
H H23 2 0.1350 0.2754 0.4995 1
H H24 2 0.1369 0.0848 0.5300 1
H H25 2 0.1566 0.9957 0.8799 1
H H26 2 0.1855 0.2796 0.6721 1
H H27 2 0.1868 0.9347 0.0133 1
H H28 2 0.2141 0.4342 0.4804 1
H H29 2 0.2177 0.0797 0.6982 1
H H30 2 0.2573 0.4433 0.6531 1
H H31 2 0.2614 0.5609 0.9288 1
H H32 2 0.2650 0.5869 0.0942 1
H H33 2 0.2820 0.0080 0.3210 1
H H34 2 0.3021 0.1257 0.5849 1
H H35 2 0.3121 0.3332 0.9354 1
H H36 2 0.3214 0.9523 0.9242 1
H H37 2 0.3408 0.1804 0.8775 1
H H38 2 0.3632 0.8324 0.2093 1
H H39 2 0.3703 0.7381 0.2422 1
H H40 2 0.4014 0.1704 0.0488 1
H H41 2 0.4016 0.3344 0.1007 1
H H42 2 0.4250 0.9486 0.3750 1
H H43 2 0.4312 0.5256 0.3282 1
H H44 2 0.4475 0.0433 0.3953 1
H H45 2 0.4553 0.3928 0.9837 1
H H46 2 0.4555 0.4308 0.3273 1
H H47 2 0.4760 0.2910 0.7192 1
H H48 2 0.4790 0.9858 0.7873 1
H H49 2 0.4978 0.1324 0.9367 1
C C50 2 0.0102 0.6965 0.0749 1
C C51 2 0.0172 0.9003 0.2461 1
C C52 2 0.0353 0.1412 0.2089 1
C C53 2 0.0549 0.3647 0.1995 1
C C54 2 0.0972 0.2874 0.5896 1
C C55 2 0.1712 0.4470 0.5674 1
C C56 2 0.1977 0.5793 0.9982 1
C C57 2 0.2089 0.9450 0.9154 1
C C58 2 0.2369 0.0788 0.5978 1
C C59 2 0.3738 0.9984 0.3975 1
C C60 2 0.4159 0.3389 0.9992 1
C C61 2 0.4263 0.7835 0.2089 1
C C62 2 0.4350 0.1786 0.9554 1
C C63 2 0.4955 0.9826 0.6865 1
Cl Cl64 2 0.2608 0.6473 0.4515 1
Cl Cl65 2 0.4194 0.2379 0.3891 1
O O66 2 0.2727 0.8194 0.5435 1
O O67 2 0.3081 0.7192 0.7505 1
] | 2.453 | 0.077 | 0.5012 | 0.076 |
MP | Er3Si3O10F | data_[Er12Si12O40F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3405]
_cell_length_b [11.1776]
_cell_length_c [11.9438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Er3Si3O10F]
_chemical_formula_sum '[Er12 Si12 O40 F4]'
_cell_volume [846.6406]
_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
[
Er Er0 4 0.1951 0.0983 0.9970 1
Er Er1 4 0.2552 0.0314 0.5178 1
Er Er2 4 0.4048 0.2293 0.3110 1
Si Si3 4 0.1221 0.7444 0.3902 1
Si Si4 4 0.2845 0.5859 0.7592 1
Si Si5 4 0.2859 0.5365 0.2915 1
O O6 4 0.1032 0.5212 0.1372 1
O O7 4 0.1061 0.2264 0.1202 1
O O8 4 0.1135 0.6781 0.7688 1
O O9 4 0.1481 0.5504 0.6068 1
O O10 4 0.1953 0.6071 0.3776 1
O O11 4 0.2877 0.6807 0.0188 1
O O12 4 0.3450 0.0907 0.8713 1
O O13 4 0.3500 0.0256 0.3633 1
O O14 4 0.4852 0.1430 0.6967 1
O O15 4 0.4955 0.6051 0.3087 1
F F16 4 0.2434 0.2148 0.4402 1
] | 5.272 | 0.006 | 0.6864 | 0.0101 |
MP | LiCl | data_[Li2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.9249]
_cell_length_b [3.9249]
_cell_length_c [6.3572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LiCl]
_chemical_formula_sum '[Li2 Cl2]'
_cell_volume [84.8100]
_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 0.3760 1
Cl Cl1 2 0.3333 0.6667 0.9990 1
] | 5.737 | 0.004 | 0.7077 | 0.0073 |
MP | LiBS4(ClO3)4 | data_[Li4B4S16Cl16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0557]
_cell_length_b [8.6337]
_cell_length_c [21.2918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiBS4(ClO3)4]
_chemical_formula_sum '[Li4 B4 S16 Cl16 O48]'
_cell_volume [1664.0615]
_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 0.0887 0.2497 0.5615 1
B B1 4 0.3492 0.7449 0.9116 1
S S2 4 0.1474 0.6256 0.3280 1
S S3 4 0.1889 0.0187 0.4387 1
S S4 4 0.2254 0.6065 0.5133 1
S S5 4 0.3978 0.1787 0.6495 1
Cl Cl6 4 0.0611 0.7490 0.2551 1
Cl Cl7 4 0.2468 0.1717 0.3721 1
Cl Cl8 4 0.3583 0.7005 0.5811 1
Cl Cl9 4 0.4285 0.1760 0.2237 1
O O10 4 0.0339 0.6083 0.3737 1
O O11 4 0.0568 0.5562 0.9154 1
O O12 4 0.0947 0.7010 0.5093 1
O O13 4 0.1897 0.1013 0.4971 1
O O14 4 0.2130 0.0556 0.0265 1
O O15 4 0.2151 0.0101 0.8031 1
O O16 4 0.2456 0.1929 0.6300 1
O O17 4 0.2662 0.7450 0.3511 1
O O18 4 0.3186 0.6208 0.4535 1
O O19 4 0.3227 0.5938 0.9428 1
O O20 4 0.4573 0.0307 0.6669 1
O O21 4 0.4902 0.2411 0.0980 1
] | 4.65 | 0.009 | 0.655 | 0.014 |
MP | P4SeO7 | data_[P8Se2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2095]
_cell_length_b [7.4426]
_cell_length_c [8.6935]
_cell_angle_alpha [93.8653]
_cell_angle_beta [103.8870]
_cell_angle_gamma [95.2345]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P4SeO7]
_chemical_formula_sum '[P8 Se2 O14]'
_cell_volume [449.0200]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.2318 0.3512 0.5680 1
P P1 2 0.2609 0.2434 0.8909 1
P P2 2 0.2927 0.9826 0.6437 1
P P3 2 0.3926 0.7308 0.2323 1
Se Se4 2 0.1566 0.2774 0.0883 1
O O5 2 0.1719 0.3582 0.7441 1
O O6 2 0.2003 0.1233 0.5240 1
O O7 2 0.2222 0.0351 0.8031 1
O O8 2 0.2445 0.7919 0.5827 1
O O9 2 0.4689 0.3785 0.6339 1
O O10 2 0.4828 0.9472 0.3063 1
O O11 2 0.4910 0.2864 0.9149 1
] | 3.548 | 0.05 | 0.5885 | 0.0544 |
MP | LiFeF4 | data_[Li8Fe8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.9359]
_cell_length_b [8.9820]
_cell_length_c [9.9370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li8 Fe8 F32]'
_cell_volume [797.5676]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2066 0.1428 0.5845 1
Fe Fe1 8 0.0779 0.0639 0.2705 1
F F2 8 0.0820 0.1940 0.1270 1
F F3 8 0.1011 0.5375 0.1390 1
F F4 8 0.1254 0.6211 0.6998 1
F F5 8 0.2189 0.1209 0.3961 1
] | 4.246 | 0.109 | 0.6325 | 0.0992 |
MP | Rb2NaBiF6 | data_[Rb8Na4Bi4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.1785]
_cell_length_b [9.1785]
_cell_length_c [9.1785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaBiF6]
_chemical_formula_sum '[Rb8 Na4 Bi4 F24]'
_cell_volume [773.2496]
_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
Na Na1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2478 1
] | 4.925 | 0.0 | 0.6694 | 0.0 |
MP | ThCrSe3 | data_[Th4Cr4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7536]
_cell_length_b [9.3769]
_cell_length_c [6.5189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ThCrSe3]
_chemical_formula_sum '[Th4 Cr4 Se12]'
_cell_volume [473.9554]
_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
[
Th Th0 4 0.1210 0.7500 0.5566 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
Se Se2 8 0.1723 0.0561 0.3324 1
Se Se3 4 0.0408 0.2500 0.8587 1
] | 0.055 | 0.027 | 0.0406 | 0.0335 |
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