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 | Li24TiCr11O36 | data_[Li48Ti2Cr22O72]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0716]
_cell_length_b [25.9247]
_cell_length_c [9.7112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li24TiCr11O36]
_chemical_formula_sum '[Li48 Ti2 Cr22 O72]'
_cell_volume [1260.3539]
_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 0.2438 0.3633 0.2490 1
Li Li1 4 0.2475 0.1968 0.7487 1
Li Li2 4 0.2477 0.3029 0.7491 1
Li Li3 4 0.2484 0.9698 0.7511 1
Li Li4 4 0.2491 0.1366 0.2517 1
Li Li5 4 0.2491 0.2498 0.2502 1
Li Li6 4 0.2491 0.4165 0.7506 1
Li Li7 4 0.2492 0.0309 0.2487 1
Li Li8 4 0.2499 0.5836 0.2505 1
Li Li9 2 0.0000 0.0835 0.0000 1
Li Li10 2 0.0000 0.2491 0.5000 1
Li Li11 2 0.0000 0.4169 0.0000 1
Li Li12 2 0.0000 0.5838 0.5000 1
Li Li13 2 0.0000 0.7495 0.0000 1
Li Li14 2 0.0000 0.9162 0.5000 1
Ti Ti15 2 0.0000 0.8618 0.0000 1
Cr Cr16 2 0.0000 0.0259 0.5000 1
Cr Cr17 2 0.0000 0.1391 0.5000 1
Cr Cr18 2 0.0000 0.1922 0.0000 1
Cr Cr19 2 0.0000 0.3050 0.0000 1
Cr Cr20 2 0.0000 0.3594 0.5000 1
Cr Cr21 2 0.0000 0.4739 0.5000 1
Cr Cr22 2 0.0000 0.5266 0.0000 1
Cr Cr23 2 0.0000 0.6402 0.0000 1
Cr Cr24 2 0.0000 0.6943 0.5000 1
Cr Cr25 2 0.0000 0.8073 0.5000 1
Cr Cr26 2 0.0000 0.9748 0.0000 1
O O27 4 0.1048 0.7500 0.3863 1
O O28 4 0.1052 0.9179 0.8843 1
O O29 4 0.1057 0.5832 0.8862 1
O O30 4 0.1059 0.4169 0.3873 1
O O31 4 0.1067 0.0829 0.3858 1
O O32 4 0.1080 0.2494 0.8861 1
O O33 4 0.1341 0.8564 0.3862 1
O O34 4 0.1350 0.3104 0.3866 1
O O35 4 0.1353 0.5232 0.3867 1
O O36 4 0.1354 0.9771 0.3862 1
O O37 4 0.1356 0.0239 0.8864 1
O O38 4 0.1356 0.6891 0.8865 1
O O39 4 0.1357 0.4772 0.8868 1
O O40 4 0.1360 0.1433 0.8865 1
O O41 4 0.1402 0.1907 0.3862 1
O O42 4 0.1421 0.3574 0.8855 1
O O43 4 0.1450 0.6429 0.3886 1
O O44 4 0.1491 0.8082 0.8873 1
] | 0.971 | 0.022 | 0.3096 | 0.0285 |
MP | TiZn(BiO3)2 | data_[Ti2Zn2Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [5.3038]
_cell_length_b [5.3038]
_cell_length_c [9.8769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [TiZn(BiO3)2]
_chemical_formula_sum '[Ti2 Zn2 Bi4 O12]'
_cell_volume [277.8385]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.8006 1
Zn Zn1 2 0.0000 0.0000 0.2683 1
Bi Bi2 4 0.0000 0.5000 0.4997 1
O O3 8 0.2491 0.2491 0.8619 1
O O4 2 0.0000 0.0000 0.0756 1
O O5 2 0.0000 0.0000 0.6195 1
] | 1.618 | 0.058 | 0.4094 | 0.061 |
MP | ErTaO4 | data_[Er4Ta4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.0026]
_cell_length_b [10.9977]
_cell_length_c [5.0824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.8351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ErTaO4]
_chemical_formula_sum '[Er4 Ta4 O16]'
_cell_volume [296.1382]
_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 0.0000 0.3686 0.2500 1
Ta Ta1 4 0.0000 0.1022 0.7500 1
O O2 8 0.1589 0.2101 0.6592 1
O O3 8 0.2458 0.0316 0.2154 1
] | 4.052 | 0.004 | 0.6209 | 0.0073 |
MP | Li4VFe3(PO4)4 | data_[Li4V1Fe3P4O16]
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
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 [Pm]
_cell_length_a [4.7521]
_cell_length_b [6.1107]
_cell_length_c [10.4634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4VFe3(PO4)4]
_chemical_formula_sum '[Li4 V1 Fe3 P4 O16]'
_cell_volume [303.8407]
_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 0.0005 0.2501 0.9998 1
Li Li1 2 0.4998 0.2507 0.4996 1
V V2 1 0.4828 0.0000 0.7777 1
Fe Fe3 1 0.0252 0.0000 0.2810 1
Fe Fe4 1 0.5249 0.5000 0.2179 1
Fe Fe5 1 0.9765 0.5000 0.7195 1
P P6 1 0.0819 0.5000 0.4054 1
P P7 1 0.4161 0.5000 0.9059 1
P P8 1 0.5819 0.0000 0.0947 1
P P9 1 0.9186 0.0000 0.5942 1
O O10 2 0.2152 0.2973 0.3350 1
O O11 2 0.2797 0.2987 0.8359 1
O O12 2 0.7155 0.2024 0.1655 1
O O13 2 0.7852 0.2027 0.6653 1
O O14 1 0.2063 0.5000 0.5431 1
O O15 1 0.2415 0.0000 0.5964 1
O O16 1 0.2587 0.0000 0.0971 1
O O17 1 0.2945 0.5000 0.0440 1
O O18 1 0.7073 0.0000 0.9575 1
O O19 1 0.7399 0.5000 0.9031 1
O O20 1 0.7584 0.5000 0.4033 1
O O21 1 0.7936 0.0000 0.4572 1
] | 2.727 | 0.007 | 0.5257 | 0.0115 |
MP | KRb3CdCl6 | data_[K6Rb18Cd6Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.7376]
_cell_length_b [12.7376]
_cell_length_c [15.3413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [KRb3CdCl6]
_chemical_formula_sum '[K6 Rb18 Cd6 Cl36]'
_cell_volume [2155.5908]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 18 0.0000 0.3777 0.2500 1
K K1 6 0.0000 0.0000 0.2500 1
Cd Cd2 6 0.0000 0.0000 0.0000 1
Cl Cl3 36 0.0290 0.1840 0.3950 1
] | 3.932 | 0.0 | 0.6135 | 0.0 |
MP | K2NaCa2TiSi7HO20 | data_[K4Na2Ca4Ti2Si14H2O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1440]
_cell_length_b [10.5352]
_cell_length_c [12.3378]
_cell_angle_alpha [92.4392]
_cell_angle_beta [90.6604]
_cell_angle_gamma [99.0419]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2NaCa2TiSi7HO20]
_chemical_formula_sum '[K4 Na2 Ca4 Ti2 Si14 H2 O40]'
_cell_volume [916.0653]
_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 0.2215 0.3401 0.0951 1
K K1 2 0.2713 0.5495 0.6488 1
Na Na2 2 0.3890 0.0223 0.8908 1
Ca Ca3 2 0.0898 0.8803 0.4070 1
Ca Ca4 2 0.4098 0.1258 0.5800 1
Ti Ti5 2 0.1023 0.9872 0.1001 1
Si Si6 2 0.0037 0.3162 0.8170 1
Si Si7 2 0.1262 0.8693 0.6925 1
Si Si8 2 0.1960 0.3149 0.4139 1
Si Si9 2 0.2660 0.6023 0.3504 1
Si Si10 2 0.2801 0.7245 0.0113 1
Si Si11 2 0.4250 0.1287 0.2987 1
Si Si12 2 0.4318 0.3100 0.8121 1
H H13 2 0.3000 0.7410 0.8298 1
O O14 2 0.0035 0.7246 0.6582 1
O O15 2 0.0510 0.9210 0.8066 1
O O16 2 0.0580 0.8342 0.2156 1
O O17 2 0.0681 0.5920 0.2764 1
O O18 2 0.0888 0.6436 0.0663 1
O O19 2 0.1180 0.0980 0.9865 1
O O20 2 0.1282 0.9652 0.5937 1
O O21 2 0.1855 0.2558 0.5315 1
O O22 2 0.2321 0.3681 0.8291 1
O O23 2 0.2385 0.4737 0.4244 1
O O24 2 0.2726 0.6733 0.8832 1
O O25 2 0.2882 0.8782 0.0286 1
O O26 2 0.3036 0.7309 0.4263 1
O O27 2 0.3340 0.0819 0.1805 1
O O28 2 0.3411 0.8337 0.7197 1
O O29 2 0.3679 0.2718 0.3377 1
O O30 2 0.3819 0.0305 0.3960 1
O O31 2 0.4091 0.1683 0.7604 1
O O32 2 0.4397 0.5831 0.2654 1
O O33 2 0.4671 0.6729 0.0650 1
] | 3.452 | 0.0 | 0.5818 | 0.0 |
MP | Li4Ti3Co3(SnO8)2 | data_[Li8Ti6Co6Sn4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.0825]
_cell_length_b [5.9308]
_cell_length_c [9.7528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti3Co3(SnO8)2]
_chemical_formula_sum '[Li8 Ti6 Co6 Sn4 O32]'
_cell_volume [583.1876]
_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 0.1687 0.5000 0.8910 1
Li Li1 2 0.3334 0.0000 0.4012 1
Li Li2 2 0.4911 0.5000 0.9927 1
Li Li3 2 0.4960 0.5000 0.4930 1
Ti Ti4 4 0.0871 0.2541 0.2156 1
Ti Ti5 2 0.1693 0.0000 0.7149 1
Co Co6 4 0.4139 0.2446 0.7141 1
Co Co7 2 0.3255 0.5000 0.2120 1
Sn Sn8 2 0.1673 0.5000 0.4962 1
Sn Sn9 2 0.3416 0.0000 0.9862 1
O O10 4 0.0782 0.2395 0.6038 1
O O11 4 0.2315 0.2644 0.3478 1
O O12 4 0.2593 0.2236 0.8354 1
O O13 4 0.4267 0.2496 0.0980 1
O O14 2 0.0146 0.5000 0.3342 1
O O15 2 0.1599 0.5000 0.1041 1
O O16 2 0.1662 0.0000 0.1024 1
O O17 2 0.3339 0.0000 0.6096 1
O O18 2 0.3421 0.5000 0.6057 1
O O19 2 0.4842 0.0000 0.8250 1
O O20 2 0.4967 0.5000 0.8066 1
O O21 2 0.4969 0.5000 0.3049 1
] | 0.284 | 0.058 | 0.1393 | 0.061 |
MP | H8C2NCl | data_[H64C16N8Cl8]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.3421]
_cell_length_b [14.6592]
_cell_length_c [10.1254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [H8C2NCl]
_chemical_formula_sum '[H64 C16 N8 Cl8]'
_cell_volume [1089.7805]
_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
[
H H0 16 0.0623 0.3821 0.1283 1
H H1 16 0.2228 0.1386 0.2913 1
H H2 16 0.2396 0.4664 0.1216 1
H H3 8 0.0754 0.1441 0.5000 1
H H4 8 0.2494 0.7808 0.0000 1
C C5 16 0.2099 0.3932 0.1234 1
N N6 8 0.2191 0.1485 0.5000 1
Cl Cl7 8 0.2032 0.8556 0.5000 1
] | 5.121 | 0.075 | 0.6791 | 0.0745 |
MP | Na3SmBr6 | data_[Na15Sm5Br30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.5127]
_cell_length_b [8.0418]
_cell_length_c [31.1044]
_cell_angle_alpha [85.3806]
_cell_angle_beta [89.9607]
_cell_angle_gamma [62.1723]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3SmBr6]
_chemical_formula_sum '[Na15 Sm5 Br30]'
_cell_volume [1655.0391]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1086 0.7808 0.3008 1
Na Na1 1 0.1305 0.7394 0.1612 1
Na Na2 1 0.2336 0.5331 0.4615 1
Na Na3 1 0.3042 0.4009 0.9032 1
Na Na4 1 0.3339 0.3385 0.7603 1
Na Na5 1 0.4339 0.1341 0.0613 1
Na Na6 1 0.5089 0.9809 0.5007 1
Na Na7 1 0.5308 0.9390 0.3612 1
Na Na8 1 0.6314 0.7338 0.6613 1
Na Na9 1 0.7085 0.5800 0.1007 1
Na Na10 1 0.7274 0.5372 0.9637 1
Na Na11 1 0.8335 0.3331 0.2615 1
Na Na12 1 0.8661 0.2576 0.8402 1
Na Na13 1 0.9082 0.1794 0.6999 1
Na Na14 1 0.9308 0.1390 0.5611 1
Sm Sm15 1 0.0104 0.9850 0.9997 1
Sm Sm16 1 0.2058 0.5887 0.6005 1
Sm Sm17 1 0.4058 0.1888 0.2005 1
Sm Sm18 1 0.5965 0.8025 0.8019 1
Sm Sm19 1 0.8059 0.3888 0.4006 1
Br Br20 1 0.0651 0.2447 0.4773 1
Br Br21 1 0.0804 0.1136 0.3477 1
Br Br22 1 0.1088 0.5002 0.2441 1
Br Br23 1 0.1513 0.3814 0.1244 1
Br Br24 1 0.1783 0.2392 0.9800 1
Br Br25 1 0.1810 0.9895 0.2226 1
Br Br26 1 0.2637 0.8469 0.0771 1
Br Br27 1 0.2896 0.7074 0.9502 1
Br Br28 1 0.3073 0.1107 0.8443 1
Br Br29 1 0.3498 0.9820 0.7238 1
Br Br30 1 0.3793 0.8384 0.5805 1
Br Br31 1 0.4169 0.5615 0.8204 1
Br Br32 1 0.4653 0.4458 0.6768 1
Br Br33 1 0.4806 0.3135 0.5476 1
Br Br34 1 0.5090 0.7005 0.4440 1
Br Br35 1 0.5515 0.5810 0.3244 1
Br Br36 1 0.5801 0.4377 0.1807 1
Br Br37 1 0.5809 0.1894 0.4225 1
Br Br38 1 0.6648 0.0447 0.2773 1
Br Br39 1 0.6801 0.9137 0.1476 1
Br Br40 1 0.7127 0.2968 0.0441 1
Br Br41 1 0.7445 0.1809 0.9243 1
Br Br42 1 0.7802 0.7910 0.0220 1
Br Br43 1 0.7844 0.0372 0.7790 1
Br Br44 1 0.8598 0.6135 0.8755 1
Br Br45 1 0.8809 0.5075 0.7509 1
Br Br46 1 0.9083 0.8989 0.6440 1
Br Br47 1 0.9512 0.7808 0.5244 1
Br Br48 1 0.9803 0.6376 0.3808 1
Br Br49 1 0.9807 0.3897 0.6226 1
] | 4.134 | 0.0 | 0.6259 | 0.0 |
MP | Fe4P2O9 | data_[Fe16P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6662]
_cell_length_b [11.4251]
_cell_length_c [9.5257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3379]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe4P2O9]
_chemical_formula_sum '[Fe16 P8 O36]'
_cell_volume [702.8995]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0452 0.0946 0.3826 1
Fe Fe1 4 0.1805 0.1036 0.0348 1
Fe Fe2 4 0.2287 0.6189 0.7516 1
Fe Fe3 4 0.4698 0.6341 0.1822 1
P P4 4 0.2403 0.1301 0.6848 1
P P5 4 0.2967 0.6711 0.4256 1
O O6 4 0.1086 0.1193 0.7978 1
O O7 4 0.1377 0.2141 0.5571 1
O O8 4 0.1640 0.5952 0.5069 1
O O9 4 0.1780 0.6927 0.2616 1
O O10 4 0.2305 0.0079 0.6041 1
O O11 4 0.2480 0.0590 0.2674 1
O O12 4 0.3278 0.7023 0.9843 1
O O13 4 0.4615 0.1692 0.7574 1
O O14 4 0.4954 0.6073 0.4182 1
] | 3.171 | 0.013 | 0.5614 | 0.0188 |
MP | Ca2BeSi2O7 | data_[Ca4Be2Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.4850]
_cell_length_b [7.4850]
_cell_length_c [5.0440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ca2BeSi2O7]
_chemical_formula_sum '[Ca4 Be2 Si4 O14]'
_cell_volume [282.5907]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1644 0.3356 0.5146 1
Be Be1 2 0.0000 0.0000 0.0000 1
Si Si2 4 0.1473 0.6473 0.0386 1
O O3 8 0.0868 0.8355 0.1802 1
O O4 4 0.1401 0.6401 0.7181 1
O O5 2 0.0000 0.5000 0.1667 1
] | 4.987 | 0.0 | 0.6725 | 0.0 |
MP | LiTeH5O6 | data_[Li4Te4H20O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.6982]
_cell_length_b [7.6148]
_cell_length_c [10.8869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiTeH5O6]
_chemical_formula_sum '[Li4 Te4 H20 O24]'
_cell_volume [451.3667]
_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 0.4914 0.0011 0.4890 1
Li Li1 2 0.9876 0.4976 0.9978 1
Te Te2 2 0.0122 0.0061 0.0121 1
Te Te3 2 0.5095 0.4967 0.9983 1
H H4 2 0.1500 0.2436 0.7162 1
H H5 2 0.2207 0.2619 0.9363 1
H H6 2 0.2269 0.2141 0.4928 1
H H7 2 0.2599 0.2805 0.2656 1
H H8 2 0.4698 0.4390 0.7037 1
H H9 2 0.5620 0.0609 0.2659 1
H H10 2 0.7442 0.2836 0.2405 1
H H11 2 0.7611 0.2217 0.0019 1
H H12 2 0.7820 0.2555 0.5667 1
H H13 2 0.8495 0.2389 0.7853 1
O O14 2 0.0085 0.2334 0.5848 1
O O15 2 0.1841 0.0889 0.4543 1
O O16 2 0.2249 0.4083 0.2699 1
O O17 2 0.3056 0.0765 0.2346 1
O O18 2 0.3414 0.2653 0.9254 1
O O19 2 0.3447 0.4307 0.5721 1
O O20 2 0.6613 0.2654 0.5774 1
O O21 2 0.6629 0.4251 0.9290 1
O O22 2 0.7012 0.0679 0.2733 1
O O23 2 0.7758 0.4101 0.2373 1
O O24 2 0.8005 0.0926 0.0381 1
O O25 2 0.9924 0.2359 0.9167 1
] | 2.93 | 0.015 | 0.5426 | 0.021 |
MP | Rb2SmAuCl6 | data_[Rb8Sm4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8922]
_cell_length_b [10.8922]
_cell_length_c [10.8922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2SmAuCl6]
_chemical_formula_sum '[Rb8 Sm4 Au4 Cl24]'
_cell_volume [1292.2651]
_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
Sm Sm1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2471 1
] | 2.289 | 0.12 | 0.4854 | 0.1067 |
MP | GdMoClO4 | data_[Gd4Mo4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4063]
_cell_length_b [7.4237]
_cell_length_c [6.9855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GdMoClO4]
_chemical_formula_sum '[Gd4 Mo4 Cl4 O16]'
_cell_volume [515.7187]
_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
[
Gd Gd0 4 0.2213 0.0000 0.1141 1
Mo Mo1 4 0.1377 0.5000 0.2682 1
Cl Cl2 4 0.0108 0.0000 0.7667 1
O O3 8 0.1983 0.3112 0.1533 1
O O4 4 0.0411 0.5000 0.7965 1
O O5 4 0.2062 0.5000 0.5324 1
] | 2.46 | 0.0 | 0.5018 | 0.0 |
MP | DyNiBi | data_[Dy4Ni4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4917]
_cell_length_b [6.4917]
_cell_length_c [6.4917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [DyNiBi]
_chemical_formula_sum '[Dy4 Ni4 Bi4]'
_cell_volume [273.5763]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.2500 0.2500 0.7500 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
Bi Bi2 4 0.2500 0.2500 0.2500 1
] | 0.208 | 0.0 | 0.1113 | 0.0 |
MP | Ca10Ti8NbFeO30 | data_[Ca20Ti16Nb2Fe2O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4369]
_cell_length_b [5.5338]
_cell_length_c [38.6182]
_cell_angle_alpha [90.0728]
_cell_angle_beta [90.0451]
_cell_angle_gamma [90.2341]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca10Ti8NbFeO30]
_chemical_formula_sum '[Ca20 Ti16 Nb2 Fe2 O60]'
_cell_volume [1161.8728]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0043 0.9456 0.7529 1
Ca Ca1 2 0.0073 0.9684 0.1483 1
Ca Ca2 2 0.0082 0.9519 0.9507 1
Ca Ca3 2 0.0087 0.9679 0.5491 1
Ca Ca4 2 0.0190 0.9679 0.3463 1
Ca Ca5 2 0.4823 0.4576 0.5498 1
Ca Ca6 2 0.4870 0.4474 0.7531 1
Ca Ca7 2 0.4893 0.4622 0.3463 1
Ca Ca8 2 0.4897 0.4529 0.9505 1
Ca Ca9 2 0.4942 0.4645 0.1482 1
Ti Ti10 2 0.0001 0.5162 0.0981 1
Ti Ti11 2 0.0014 0.4874 0.7046 1
Ti Ti12 2 0.0042 0.4837 0.8026 1
Ti Ti13 2 0.4922 0.0110 0.1982 1
Ti Ti14 2 0.4954 0.0132 0.0992 1
Ti Ti15 2 0.4967 0.9914 0.7010 1
Ti Ti16 1 0.0000 0.5000 0.0000 1
Ti Ti17 1 0.0000 0.5000 0.5000 1
Ti Ti18 1 0.5000 0.0000 0.0000 1
Ti Ti19 1 0.5000 0.0000 0.5000 1
Nb Nb20 2 0.0040 0.5020 0.3980 1
Fe Fe21 2 0.4965 0.9988 0.6007 1
O O22 2 0.0723 0.4770 0.8517 1
O O23 2 0.0826 0.4801 0.0493 1
O O24 2 0.0828 0.4770 0.6525 1
O O25 2 0.0890 0.4868 0.2477 1
O O26 2 0.0909 0.4912 0.4498 1
O O27 2 0.1976 0.2059 0.7941 1
O O28 2 0.1988 0.2043 0.7112 1
O O29 2 0.2031 0.2112 0.9095 1
O O30 2 0.2084 0.2145 0.5915 1
O O31 2 0.2094 0.2105 0.9918 1
O O32 2 0.2150 0.2188 0.5079 1
O O33 2 0.2160 0.2103 0.1069 1
O O34 2 0.2193 0.2140 0.1897 1
O O35 2 0.2195 0.2196 0.3888 1
O O36 2 0.2232 0.2214 0.3057 1
O O37 2 0.2774 0.7144 0.5907 1
O O38 2 0.2779 0.7016 0.7120 1
O O39 2 0.2796 0.7171 0.5099 1
O O40 2 0.2803 0.7040 0.7941 1
O O41 2 0.2855 0.7100 0.9095 1
O O42 2 0.2893 0.7102 0.9917 1
O O43 2 0.2897 0.7174 0.3876 1
O O44 2 0.2945 0.7103 0.1067 1
O O45 2 0.2958 0.7218 0.3059 1
O O46 2 0.2990 0.7145 0.1897 1
O O47 2 0.4049 0.9682 0.6536 1
O O48 2 0.4162 0.9718 0.4508 1
O O49 2 0.4164 0.9765 0.8519 1
O O50 2 0.4227 0.9797 0.0494 1
O O51 2 0.4305 0.9852 0.2473 1
] | 1.996 | 0.004 | 0.4547 | 0.0073 |
MP | Lu2GeO5 | data_[Lu16Ge8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.6803]
_cell_length_b [6.7683]
_cell_length_c [10.3012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Lu2GeO5]
_chemical_formula_sum '[Lu16 Ge8 O40]'
_cell_volume [870.8262]
_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
[
Lu Lu0 8 0.0351 0.2598 0.4679 1
Lu Lu1 8 0.1372 0.3764 0.8388 1
Ge Ge2 8 0.1854 0.0933 0.3085 1
O O3 8 0.0169 0.4022 0.8969 1
O O4 8 0.0819 0.0092 0.1285 1
O O5 8 0.1168 0.2992 0.3274 1
O O6 8 0.1933 0.3461 0.6759 1
O O7 8 0.2040 0.0814 0.9468 1
] | 4.077 | 0.011 | 0.6224 | 0.0164 |
MP | Mg11(CN5)2 | data_[Mg22C4N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [13.1413]
_cell_length_b [13.1413]
_cell_length_c [3.1755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Mg11(CN5)2]
_chemical_formula_sum '[Mg22 C4 N20]'
_cell_volume [548.3976]
_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 8 0.0140 0.2065 0.5000 1
Mg Mg1 8 0.0960 0.6150 0.5000 1
Mg Mg2 4 0.1608 0.8392 0.0000 1
Mg Mg3 2 0.0000 0.0000 0.0000 1
C C4 4 0.1909 0.1909 0.0000 1
N N5 8 0.0187 0.6846 0.0000 1
N N6 4 0.0861 0.9139 0.5000 1
N N7 4 0.1243 0.1243 0.0000 1
N N8 4 0.2430 0.7570 0.5000 1
] | 0.603 | 0.102 | 0.2315 | 0.0943 |
MP | FeSi2C4(Cl3O2)2 | data_[Fe2Si4C8Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
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/c]
_cell_length_a [8.5246]
_cell_length_b [10.1075]
_cell_length_c [11.9018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.2558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeSi2C4(Cl3O2)2]
_chemical_formula_sum '[Fe2 Si4 C8 Cl12 O8]'
_cell_volume [794.0628]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.5000 0.0000 0.0000 1
Si Si1 4 0.2905 0.1597 0.9922 1
C C2 4 0.3162 0.5225 0.3033 1
C C3 4 0.3725 0.6260 0.5259 1
Cl Cl4 4 0.0055 0.6605 0.7004 1
Cl Cl5 4 0.2601 0.1328 0.1506 1
Cl Cl6 4 0.3873 0.1459 0.5217 1
O O7 4 0.2018 0.5362 0.1795 1
O O8 4 0.2918 0.7048 0.5428 1
] | 3.663 | 0.511 | 0.5962 | 0.3 |
MP | PbBrF | data_[Pb2Br2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.2224]
_cell_length_b [4.2224]
_cell_length_c [7.7605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [PbBrF]
_chemical_formula_sum '[Pb2 Br2 F2]'
_cell_volume [138.3611]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 2 0.0000 0.5000 0.8071 1
Br Br1 2 0.0000 0.5000 0.3524 1
F F2 2 0.0000 0.0000 0.0000 1
] | 2.617 | 0.0 | 0.5161 | 0.0 |
MP | Na6Co3B9P6H3O38 | data_[Na12Co6B18P12H6O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
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 [P6_3]
_cell_length_a [11.8223]
_cell_length_b [11.8223]
_cell_length_c [12.2317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Na6Co3B9P6H3O38]
_chemical_formula_sum '[Na12 Co6 B18 P12 H6 O76]'
_cell_volume [1480.5450]
_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 6 0.0192 0.7319 0.6188 1
Na Na1 2 0.0000 0.0000 0.3600 1
Na Na2 2 0.3333 0.6667 0.2641 1
Na Na3 2 0.3333 0.6667 0.7721 1
Co Co4 6 0.0041 0.4989 0.3647 1
B B5 6 0.0397 0.7498 0.0134 1
B B6 6 0.0460 0.7481 0.2145 1
B B7 6 0.0916 0.5954 0.1097 1
P P8 6 0.1853 0.8037 0.4038 1
P P9 6 0.1874 0.8085 0.8286 1
H H10 6 0.1661 0.5039 0.0297 1
O O11 6 0.0626 0.6358 0.0131 1
O O12 6 0.0701 0.6337 0.2105 1
O O13 6 0.0847 0.8210 0.1142 1
O O14 6 0.0938 0.6681 0.4506 1
O O15 6 0.0974 0.3016 0.7322 1
O O16 6 0.1010 0.2961 0.4976 1
O O17 6 0.1043 0.6718 0.7792 1
O O18 6 0.1121 0.8383 0.9202 1
O O19 6 0.1169 0.8353 0.3063 1
O O20 6 0.1464 0.5156 0.1062 1
O O21 6 0.1681 0.4876 0.8732 1
O O22 6 0.1721 0.4903 0.3658 1
O O23 2 0.0000 0.0000 0.1510 1
O O24 2 0.3333 0.6667 0.5744 1
] | 0.222 | 0.09 | 0.1167 | 0.0857 |
MP | LiAlGeO4 | data_[Li18Al18Ge18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.9421]
_cell_length_b [13.9421]
_cell_length_c [9.2875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiAlGeO4]
_chemical_formula_sum '[Li18 Al18 Ge18 O72]'
_cell_volume [1563.4481]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0193 0.8101 0.7510 1
Li Li1 9 0.1433 0.4576 0.9152 1
Al Al2 9 0.0153 0.8044 0.4178 1
Al Al3 9 0.1376 0.4526 0.5845 1
Ge Ge4 9 0.0180 0.8039 0.0825 1
Ge Ge5 9 0.1373 0.4555 0.2492 1
O O6 9 0.0020 0.3398 0.2502 1
O O7 9 0.0067 0.6718 0.0826 1
O O8 9 0.0754 0.8693 0.2503 1
O O9 9 0.0928 0.8814 0.5686 1
O O10 9 0.0965 0.8833 0.9331 1
O O11 9 0.2026 0.4604 0.4155 1
O O12 9 0.2117 0.0925 0.4320 1
O O13 9 0.2131 0.0970 0.0675 1
] | 3.889 | 0.0 | 0.6109 | 0.0 |
MP | Na4Mn2C4SO16 | data_[Na8Mn4C8S2O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8573]
_cell_length_b [9.8612]
_cell_length_c [9.9314]
_cell_angle_alpha [118.5535]
_cell_angle_beta [119.1453]
_cell_angle_gamma [91.0949]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4Mn2C4SO16]
_chemical_formula_sum '[Na8 Mn4 C8 S2 O32]'
_cell_volume [699.5371]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0890 0.3434 0.6644 1
Na Na1 1 0.3238 0.0861 0.1669 1
Na Na2 1 0.3350 0.0856 0.7491 1
Na Na3 1 0.6569 0.9126 0.8345 1
Na Na4 1 0.6570 0.9097 0.2397 1
Na Na5 1 0.9126 0.6623 0.7502 1
Na Na6 1 0.9168 0.0915 0.7615 1
Na Na7 1 0.9209 0.6529 0.3333 1
Mn Mn8 1 0.0042 0.5025 0.0070 1
Mn Mn9 1 0.4944 0.4971 0.4963 1
Mn Mn10 1 0.4962 0.9993 0.4978 1
Mn Mn11 1 0.5012 0.4994 0.9983 1
C C12 1 0.2819 0.3525 0.0621 1
C C13 1 0.2873 0.7100 0.0653 1
C C14 1 0.2898 0.7151 0.4348 1
C C15 1 0.3565 0.2823 0.5668 1
C C16 1 0.6484 0.7209 0.4385 1
C C17 1 0.7116 0.2870 0.9299 1
C C18 1 0.7126 0.2856 0.5658 1
C C19 1 0.7208 0.6458 0.9366 1
S S20 1 0.1231 0.8757 0.7504 1
S S21 1 0.8731 0.1253 0.2492 1
O O22 1 0.0573 0.9352 0.8703 1
O O23 1 0.0587 0.6941 0.6307 1
O O24 1 0.0619 0.9406 0.6287 1
O O25 1 0.1397 0.3530 0.9462 1
O O26 1 0.1406 0.6837 0.0309 1
O O27 1 0.1489 0.6064 0.3025 1
O O28 1 0.3059 0.9417 0.8730 1
O O29 1 0.3060 0.3438 0.1953 1
O O30 1 0.3156 0.8630 0.4706 1
O O31 1 0.3159 0.5897 0.9595 1
O O32 1 0.3406 0.2984 0.6948 1
O O33 1 0.3629 0.4048 0.5501 1
O O34 1 0.3631 0.1470 0.4545 1
O O35 1 0.3973 0.8518 0.1955 1
O O36 1 0.3976 0.3521 0.0321 1
O O37 1 0.4116 0.6879 0.5428 1
O O38 1 0.5905 0.3124 0.4590 1
O O39 1 0.6018 0.1442 0.8038 1
O O40 1 0.6040 0.6500 0.9661 1
O O41 1 0.6450 0.6034 0.4646 1
O O42 1 0.6492 0.8622 0.5540 1
O O43 1 0.6586 0.6999 0.3062 1
O O44 1 0.6864 0.4078 0.0385 1
O O45 1 0.6886 0.0588 0.1258 1
O O46 1 0.6894 0.1388 0.5349 1
O O47 1 0.7001 0.6582 0.8055 1
O O48 1 0.8529 0.3100 0.9510 1
O O49 1 0.8552 0.3951 0.6964 1
O O50 1 0.8558 0.6351 0.0465 1
O O51 1 0.9310 0.0651 0.3752 1
O O52 1 0.9345 0.3076 0.3674 1
O O53 1 0.9368 0.0657 0.1289 1
] | 0.012 | 0.035 | 0.0122 | 0.0411 |
MP | Li3BiS3 | data_[Li12Bi4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.8202]
_cell_length_b [6.8445]
_cell_length_c [10.4358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3BiS3]
_chemical_formula_sum '[Li12 Bi4 S12]'
_cell_volume [558.5834]
_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 0.0675 0.0400 0.2289 1
Li Li1 4 0.0942 0.3424 0.6838 1
Li Li2 4 0.2478 0.3766 0.3804 1
Bi Bi3 4 0.2169 0.4008 0.0034 1
S S4 4 0.0375 0.1554 0.4905 1
S S5 4 0.1488 0.6957 0.6841 1
S S6 4 0.1732 0.7042 0.3082 1
] | 2.308 | 0.038 | 0.4873 | 0.0438 |
MP | La2ThTa(ClO2)3 | data_[La4Th2Ta2Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Th 1.3000 1.8000 1.0800
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.4043]
_cell_length_b [5.4837]
_cell_length_c [9.4356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4477]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [La2ThTa(ClO2)3]
_chemical_formula_sum '[La4 Th2 Ta2 Cl6 O12]'
_cell_volume [423.7293]
_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 1 0.3215 0.0000 0.9168 1
La La1 1 0.4077 0.5000 0.3105 1
La La2 1 0.6827 0.5000 0.0888 1
La La3 1 0.9084 0.5000 0.5942 1
Th Th4 1 0.0835 0.0000 0.4139 1
Th Th5 1 0.5850 0.0000 0.6743 1
Ta Ta6 1 0.3350 0.5000 0.6670 1
Ta Ta7 1 0.6665 0.0000 0.3343 1
Cl Cl8 1 0.0535 0.5000 0.2438 1
Cl Cl9 1 0.1890 0.5000 0.9458 1
Cl Cl10 1 0.2346 0.0000 0.1926 1
Cl Cl11 1 0.7585 0.5000 0.8090 1
Cl Cl12 1 0.8125 0.0000 0.0480 1
Cl Cl13 1 0.9463 0.0000 0.7615 1
O O14 2 0.1557 0.2621 0.6296 1
O O15 2 0.3657 0.2591 0.5229 1
O O16 2 0.4797 0.2610 0.8367 1
O O17 2 0.5239 0.2361 0.1620 1
O O18 2 0.6350 0.2314 0.4827 1
O O19 2 0.8475 0.2309 0.3659 1
] | 4.053 | 0.0 | 0.621 | 0.0 |
MP | Cd2Ge7O16 | data_[Cd4Ge14O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4b2]
_cell_length_a [11.4644]
_cell_length_b [11.4644]
_cell_length_c [4.7124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [117]
_chemical_formula_structural [Cd2Ge7O16]
_chemical_formula_sum '[Cd4 Ge14 O32]'
_cell_volume [619.3668]
_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 4 0.1632 0.3368 0.0000 1
Ge Ge1 8 0.0694 0.8150 0.5099 1
Ge Ge2 4 0.1357 0.6357 0.0000 1
Ge Ge3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0007 0.6185 0.7480 1
O O5 8 0.0308 0.7196 0.2281 1
O O6 8 0.0645 0.1388 0.6659 1
O O7 8 0.1735 0.7687 0.7714 1
] | 2.202 | 0.053 | 0.4766 | 0.0569 |
MP | Cs3Mo2BrO7 | data_[Cs6Mo4Br2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.6564]
_cell_length_b [6.6564]
_cell_length_c [16.9447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs3Mo2BrO7]
_chemical_formula_sum '[Cs6 Mo4 Br2 O14]'
_cell_volume [650.1885]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.3333 0.6667 0.9544 1
Cs Cs1 2 0.3333 0.6667 0.2500 1
Mo Mo2 4 0.0000 0.0000 0.1368 1
Br Br3 2 0.3333 0.6667 0.7500 1
O O4 12 0.1452 0.2904 0.1003 1
O O5 2 0.0000 0.0000 0.2500 1
] | 2.883 | 0.004 | 0.5388 | 0.0073 |
MP | Sr3B3N5 | data_[Sr6B6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3793]
_cell_length_b [6.9305]
_cell_length_c [7.5454]
_cell_angle_alpha [78.5062]
_cell_angle_beta [80.2386]
_cell_angle_gamma [87.3870]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr3B3N5]
_chemical_formula_sum '[Sr6 B6 N10]'
_cell_volume [322.1506]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.1145 0.2872 0.8626 1
Sr Sr1 2 0.2731 0.0480 0.3799 1
Sr Sr2 2 0.3370 0.5570 0.2968 1
B B3 2 0.0855 0.6970 0.5901 1
B B4 2 0.2017 0.7111 0.8022 1
B B5 2 0.4106 0.9033 0.9790 1
N N6 2 0.0071 0.7608 0.4240 1
N N7 2 0.0269 0.3245 0.2130 1
N N8 2 0.2754 0.7558 0.9579 1
N N9 2 0.3223 0.6792 0.6225 1
N N10 2 0.4722 0.1025 0.8629 1
] | 2.245 | 0.107 | 0.481 | 0.0978 |
MP | K3GaTe2O11 | data_[K6Ga2Te4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3492]
_cell_length_b [7.3960]
_cell_length_c [11.4816]
_cell_angle_alpha [77.3472]
_cell_angle_beta [81.6455]
_cell_angle_gamma [61.1297]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3GaTe2O11]
_chemical_formula_sum '[K6 Ga2 Te4 O22]'
_cell_volume [532.6742]
_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 0.1312 0.4329 0.1662 1
K K1 2 0.4164 0.1663 0.6177 1
K K2 2 0.4195 0.5021 0.8348 1
Ga Ga3 2 0.0464 0.9481 0.2509 1
Te Te4 2 0.1142 0.7569 0.5374 1
Te Te5 2 0.2141 0.0086 0.9733 1
O O6 2 0.0150 0.5501 0.5826 1
O O7 2 0.0617 0.7869 0.7073 1
O O8 2 0.0936 0.8086 0.9824 1
O O9 2 0.1501 0.1019 0.8035 1
O O10 2 0.1714 0.0064 0.5031 1
O O11 2 0.1798 0.7261 0.3722 1
O O12 2 0.2589 0.2482 0.9587 1
O O13 2 0.2695 0.9159 0.1419 1
O O14 2 0.3754 0.3042 0.3697 1
O O15 2 0.3982 0.5625 0.5815 1
O O16 2 0.4842 0.7945 0.9309 1
] | 0.499 | 0.143 | 0.2048 | 0.1217 |
MP | SrRhN2 | data_[Sr4Rh4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Rh 2.2800 1.3500 0.7450
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0880]
_cell_length_b [8.3571]
_cell_length_c [5.3295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrRhN2]
_chemical_formula_sum '[Sr4 Rh4 N8]'
_cell_volume [253.7083]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.3340 0.6031 0.1545 1
Rh Rh1 4 0.1065 0.1418 0.0702 1
N N2 4 0.2329 0.1777 0.4591 1
N N3 4 0.2420 0.5846 0.5917 1
] | 0.035 | 0.317 | 0.0285 | 0.217 |
MP | BaCuB2O5 | data_[Ba2Cu2B4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [C2]
_cell_length_a [6.5321]
_cell_length_b [9.2547]
_cell_length_c [4.1128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BaCuB2O5]
_chemical_formula_sum '[Ba2 Cu2 B4 O10]'
_cell_volume [247.0439]
_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 0.9975 0.0000 1
Cu Cu1 2 0.0000 0.4074 0.5000 1
B B2 4 0.1785 0.6923 0.4047 1
O O3 4 0.1888 0.2722 0.7541 1
O O4 4 0.2163 0.5488 0.4669 1
O O5 2 0.0000 0.7618 0.5000 1
] | 0.505 | 0.028 | 0.2064 | 0.0345 |
MP | Mn2Al2O7 | data_[Mn16Al16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.3993]
_cell_length_b [9.3993]
_cell_length_c [9.3993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mn2Al2O7]
_chemical_formula_sum '[Mn16 Al16 O56]'
_cell_volume [830.4106]
_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
[
Mn Mn0 16 0.1250 0.1250 0.1250 1
Al Al1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2209 1
O O3 8 0.0000 0.0000 0.5000 1
] | 1.586 | 0.297 | 0.4052 | 0.2073 |
MP | CrC5SO7 | data_[Cr8C40S8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.6470]
_cell_length_b [6.6896]
_cell_length_c [22.1204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CrC5SO7]
_chemical_formula_sum '[Cr8 C40 S8 O56]'
_cell_volume [1871.4644]
_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
[
Cr Cr0 4 0.0067 0.0027 0.1862 1
Cr Cr1 4 0.2406 0.4892 0.9417 1
C C2 4 0.0428 0.1491 0.6177 1
C C3 4 0.0510 0.2164 0.1342 1
C C4 4 0.0597 0.1534 0.2547 1
C C5 4 0.1051 0.3620 0.9515 1
C C6 4 0.1225 0.1195 0.4348 1
C C7 4 0.1299 0.8679 0.6930 1
C C8 4 0.1422 0.8736 0.1762 1
C C9 4 0.1872 0.6370 0.8726 1
C C10 4 0.1961 0.7023 0.9936 1
C C11 4 0.2092 0.8390 0.5103 1
S S12 4 0.0450 0.2412 0.7497 1
S S13 4 0.2056 0.7403 0.3809 1
O O14 4 0.0248 0.2824 0.9580 1
O O15 4 0.0409 0.1957 0.4320 1
O O16 4 0.0481 0.4481 0.7299 1
O O17 4 0.0701 0.2392 0.5760 1
O O18 4 0.0765 0.1990 0.8117 1
O O19 4 0.0769 0.3475 0.1035 1
O O20 4 0.0923 0.2417 0.2957 1
O O21 4 0.1522 0.7239 0.8321 1
O O22 4 0.1618 0.7774 0.3212 1
O O23 4 0.1698 0.8312 0.0248 1
O O24 4 0.1772 0.7465 0.5504 1
O O25 4 0.2104 0.5344 0.4014 1
O O26 4 0.2126 0.7951 0.6956 1
O O27 4 0.2231 0.7956 0.1702 1
] | 2.258 | 0.529 | 0.4823 | 0.3069 |
MP | Dy2Ti12(CuO4)9 | data_[Dy2Ti12Cu9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.5210]
_cell_length_b [10.5210]
_cell_length_c [6.4616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Dy2Ti12(CuO4)9]
_chemical_formula_sum '[Dy2 Ti12 Cu9 O36]'
_cell_volume [619.4182]
_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
[
Dy Dy0 2 0.3333 0.6667 0.8289 1
Ti Ti1 6 0.1582 0.3192 0.6632 1
Ti Ti2 3 0.0000 0.5000 0.0000 1
Ti Ti3 2 0.3333 0.6667 0.3411 1
Ti Ti4 1 0.0000 0.0000 0.0000 1
Cu Cu5 6 0.1684 0.8315 0.1616 1
Cu Cu6 3 0.0000 0.5000 0.5000 1
O O7 6 0.0166 0.1649 0.8304 1
O O8 6 0.0446 0.2698 0.4113 1
O O9 6 0.0766 0.4509 0.7508 1
O O10 6 0.1184 0.7072 0.9131 1
O O11 6 0.1767 0.5271 0.1457 1
O O12 6 0.1930 0.6833 0.5176 1
] | 0.087 | 0.058 | 0.0579 | 0.061 |
MP | Sr2UFeO6 | data_[Sr4U2Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8990]
_cell_length_b [5.9798]
_cell_length_c [10.0713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2UFeO6]
_chemical_formula_sum '[Sr4 U2 Fe2 O12]'
_cell_volume [288.8457]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2605 0.0414 0.2513 1
U U1 2 0.0000 0.0000 0.5000 1
Fe Fe2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1672 0.0232 0.7513 1
O O4 4 0.2472 0.7205 0.5448 1
O O5 4 0.3232 0.2029 0.5431 1
] | 1.121 | 0.013 | 0.336 | 0.0188 |
MP | NbH14C4NO14 | data_[Nb4H56C16N4O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6436]
_cell_length_b [16.4853]
_cell_length_c [13.8219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NbH14C4NO14]
_chemical_formula_sum '[Nb4 H56 C16 N4 O56]'
_cell_volume [1360.7273]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0097 0.6101 0.2988 1
H H1 4 0.0194 0.0544 0.7387 1
H H2 4 0.0516 0.6797 0.8565 1
H H3 4 0.1734 0.0469 0.8714 1
H H4 4 0.1931 0.5911 0.1020 1
H H5 4 0.2027 0.6087 0.9239 1
H H6 4 0.2958 0.5132 0.0728 1
H H7 4 0.3139 0.0066 0.1754 1
H H8 4 0.3629 0.2351 0.7180 1
H H9 4 0.3636 0.0856 0.0501 1
H H10 4 0.3646 0.1565 0.9739 1
H H11 4 0.3983 0.6795 0.7298 1
H H12 4 0.4125 0.7329 0.2980 1
H H13 4 0.4455 0.1829 0.6357 1
H H14 4 0.4637 0.0654 0.2748 1
C C15 4 0.0798 0.7015 0.5017 1
C C16 4 0.1784 0.6161 0.5389 1
C C17 4 0.2582 0.1095 0.4438 1
C C18 4 0.3197 0.1903 0.4074 1
N N19 4 0.4983 0.2161 0.7062 1
O O20 4 0.0176 0.2076 0.1040 1
O O21 4 0.0939 0.7439 0.0651 1
O O22 4 0.0959 0.0159 0.8012 1
O O23 4 0.1054 0.6255 0.8501 1
O O24 4 0.1203 0.0657 0.3647 1
O O25 4 0.1449 0.5671 0.4602 1
O O26 4 0.2221 0.1991 0.3031 1
O O27 4 0.2586 0.6484 0.3006 1
O O28 4 0.2811 0.5974 0.6356 1
O O29 4 0.2937 0.1042 0.9756 1
O O30 4 0.3247 0.0625 0.2045 1
O O31 4 0.3250 0.5709 0.0955 1
O O32 4 0.3338 0.0905 0.5405 1
O O33 4 0.4471 0.2398 0.4728 1
] | 3.206 | 0.048 | 0.5641 | 0.0526 |
MP | Mg14MnCoO16 | data_[Mg14Mn1Co1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [Pmmm]
_cell_length_a [4.2842]
_cell_length_b [8.5446]
_cell_length_c [8.5688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mg14MnCoO16]
_chemical_formula_sum '[Mg14 Mn1 Co1 O16]'
_cell_volume [313.6758]
_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 4 0.0000 0.2503 0.2510 1
Mg Mg1 2 0.5000 0.0000 0.2531 1
Mg Mg2 2 0.5000 0.2490 0.5000 1
Mg Mg3 2 0.5000 0.2517 0.0000 1
Mg Mg4 2 0.5000 0.5000 0.2500 1
Mg Mg5 1 0.0000 0.5000 0.0000 1
Mg Mg6 1 0.0000 0.5000 0.5000 1
Mn Mn7 1 0.0000 0.0000 0.0000 1
Co Co8 1 0.0000 0.0000 0.5000 1
O O9 4 0.5000 0.2493 0.2501 1
O O10 2 0.0000 0.0000 0.2543 1
O O11 2 0.0000 0.2521 0.5000 1
O O12 2 0.0000 0.2574 0.0000 1
O O13 2 0.0000 0.5000 0.2511 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 0.623 | 0.018 | 0.2363 | 0.0243 |
MP | SbNF4 | data_[Sb8N8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6574]
_cell_length_b [7.2310]
_cell_length_c [17.7679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbNF4]
_chemical_formula_sum '[Sb8 N8 F32]'
_cell_volume [1073.0768]
_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
[
Sb Sb0 4 0.1966 0.6968 0.7223 1
Sb Sb1 4 0.3206 0.2492 0.5912 1
N N2 4 0.1675 0.7358 0.9573 1
N N3 4 0.3656 0.2356 0.3690 1
F F4 4 0.0841 0.5724 0.7854 1
F F5 4 0.1037 0.5237 0.6430 1
F F6 4 0.1718 0.1971 0.4924 1
F F7 4 0.1979 0.6273 0.1437 1
F F8 4 0.2339 0.6059 0.2944 1
F F9 4 0.3737 0.0071 0.0620 1
F F10 4 0.4044 0.5945 0.7493 1
F F11 4 0.5000 0.1329 0.5656 1
] | 1.373 | 0.984 | 0.3756 | 0.45 |
MP | Li4Ti3O8 | data_[Li12Ti9O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9071]
_cell_length_b [5.9071]
_cell_length_c [14.3976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4Ti3O8]
_chemical_formula_sum '[Li12 Ti9 O24]'
_cell_volume [435.0860]
_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 0.0000 1
Li Li1 3 0.0000 0.0000 0.0000 1
Ti Ti2 9 0.0000 0.5000 0.5000 1
O O3 18 0.0272 0.5136 0.7589 1
O O4 6 0.0000 0.0000 0.2459 1
] | 1.74 | 0.098 | 0.4248 | 0.0914 |
MP | LiFeBO3 | data_[Li2Fe2B2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1544]
_cell_length_b [5.2372]
_cell_length_c [5.9656]
_cell_angle_alpha [65.6856]
_cell_angle_beta [66.7345]
_cell_angle_gamma [60.6747]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFeBO3]
_chemical_formula_sum '[Li2 Fe2 B2 O6]'
_cell_volume [124.1042]
_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 0.0688 0.3779 0.3213 1
Fe Fe1 2 0.4179 0.7450 0.2346 1
B B2 2 0.2654 0.9193 0.7422 1
O O3 2 0.0284 0.2015 0.7045 1
O O4 2 0.2700 0.6803 0.6900 1
O O5 2 0.4897 0.1276 0.1771 1
] | 3.325 | 0.003 | 0.5728 | 0.0058 |
MP | PaCl4 | data_[Pa4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [8.4381]
_cell_length_b [8.4381]
_cell_length_c [7.7485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [PaCl4]
_chemical_formula_sum '[Pa4 Cl16]'
_cell_volume [551.7110]
_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
[
Pa Pa0 4 0.0000 0.0000 0.5000 1
Cl Cl1 16 0.0000 0.1882 0.8185 1
] | 0.155 | 0.0 | 0.0896 | 0.0 |
MP | CsSnF3 | data_[Cs1Sn1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7723]
_cell_length_b [4.9158]
_cell_length_c [5.0405]
_cell_angle_alpha [94.5665]
_cell_angle_beta [92.3524]
_cell_angle_gamma [91.1689]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsSnF3]
_chemical_formula_sum '[Cs1 Sn1 F3]'
_cell_volume [117.7429]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0058 0.0018 0.9855 1
Sn Sn1 1 0.5043 0.4987 0.4867 1
F F2 1 0.5128 0.9356 0.5284 1
F F3 1 0.5149 0.5258 0.9081 1
F F4 1 0.9623 0.5281 0.5313 1
] | 3.099 | 0.026 | 0.556 | 0.0325 |
MP | KBe(H2N)3 | data_[K16Be16H96N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.2971]
_cell_length_b [13.2870]
_cell_length_c [13.0932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KBe(H2N)3]
_chemical_formula_sum '[K16 Be16 H96 N48]'
_cell_volume [1965.3558]
_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
[
K K0 8 0.0559 0.0201 0.1582 1
K K1 8 0.1625 0.2009 0.9613 1
Be Be2 8 0.0302 0.2464 0.7411 1
Be Be3 8 0.2051 0.5566 0.4498 1
H H4 8 0.0590 0.6217 0.8527 1
H H5 8 0.0670 0.1191 0.3531 1
H H6 8 0.0713 0.6579 0.1348 1
H H7 8 0.0828 0.6952 0.4356 1
H H8 8 0.1123 0.6756 0.5568 1
H H9 8 0.1465 0.5451 0.0069 1
H H10 8 0.1553 0.6786 0.7773 1
H H11 8 0.1684 0.5615 0.2737 1
H H12 8 0.1918 0.1903 0.6481 1
H H13 8 0.1972 0.0203 0.6012 1
H H14 8 0.2230 0.2052 0.2097 1
H H15 8 0.2439 0.5338 0.8028 1
N N16 8 0.0067 0.1711 0.3288 1
N N17 8 0.0678 0.6614 0.7864 1
N N18 8 0.1126 0.6425 0.4865 1
N N19 8 0.1553 0.2477 0.1813 1
N N20 8 0.2045 0.5217 0.3326 1
N N21 8 0.2210 0.5095 0.0324 1
] | 2.828 | 0.0 | 0.5343 | 0.0 |
MP | Rb3Sn4Au | data_[Rb6Sn8Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.1590]
_cell_length_b [13.5031]
_cell_length_c [6.7391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Rb3Sn4Au]
_chemical_formula_sum '[Rb6 Sn8 Au2]'
_cell_volume [651.4680]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2458 0.1769 1
Rb Rb1 2 0.0000 0.0000 0.5485 1
Sn Sn2 4 0.0000 0.3841 0.6763 1
Sn Sn3 4 0.2229 0.5000 0.9675 1
Au Au4 2 0.0000 0.5000 0.3211 1
] | 0.581 | 0.0 | 0.2261 | 0.0 |
MP | Li10Cr3Fe3(NiO8)2 | data_[Li20Cr6Fe6Ni4O32]
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
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3626]
_cell_length_b [5.9649]
_cell_length_c [9.8384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li10Cr3Fe3(NiO8)2]
_chemical_formula_sum '[Li20 Cr6 Fe6 Ni4 O32]'
_cell_volume [608.1248]
_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 0.0870 0.2931 0.4417 1
Li Li1 4 0.3885 0.2052 0.9413 1
Li Li2 2 0.1534 0.5000 0.2168 1
Li Li3 2 0.1820 0.0000 0.9423 1
Li Li4 2 0.2893 0.5000 0.4426 1
Li Li5 2 0.3164 0.0000 0.7166 1
Li Li6 2 0.4827 0.5000 0.5153 1
Li Li7 2 0.4850 0.5000 0.0164 1
Cr Cr8 4 0.4019 0.2499 0.2146 1
Cr Cr9 2 0.3148 0.5000 0.7144 1
Fe Fe10 4 0.0679 0.2591 0.7147 1
Fe Fe11 2 0.1550 0.0000 0.2150 1
Ni Ni12 2 0.1505 0.5000 0.9705 1
Ni Ni13 2 0.3182 0.0000 0.4701 1
O O14 4 0.0658 0.2408 0.0965 1
O O15 4 0.2299 0.2677 0.8328 1
O O16 4 0.2409 0.2406 0.3322 1
O O17 4 0.4014 0.2530 0.5979 1
O O18 2 0.1446 0.0000 0.5943 1
O O19 2 0.1515 0.5000 0.5957 1
O O20 2 0.3204 0.0000 0.0976 1
O O21 2 0.3240 0.5000 0.0979 1
O O22 2 0.4773 0.0000 0.3329 1
O O23 2 0.4814 0.5000 0.8271 1
O O24 2 0.4843 0.5000 0.3259 1
O O25 2 0.4914 0.0000 0.8331 1
] | 1.636 | 0.067 | 0.4117 | 0.0682 |
MP | Li3ErCl6 | data_[Li9Er3Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [11.0873]
_cell_length_b [11.0873]
_cell_length_c [6.1125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Li3ErCl6]
_chemical_formula_sum '[Li9 Er3 Cl18]'
_cell_volume [650.7305]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.3465 0.0000 1
Li Li1 3 0.0000 0.6548 0.0000 1
Li Li2 3 0.0000 0.6991 0.5000 1
Er Er3 2 0.3333 0.6667 0.5113 1
Er Er4 1 0.0000 0.0000 0.0000 1
Cl Cl5 6 0.1082 0.5601 0.7559 1
Cl Cl6 6 0.1141 0.2312 0.7743 1
Cl Cl7 6 0.2103 0.7719 0.2691 1
] | 5.21 | 0.0 | 0.6835 | 0.0 |
MP | NaH24Ru(C2N5)4 | data_[Na4H96Ru4C32N80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [13.6244]
_cell_length_b [13.6244]
_cell_length_c [13.6244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [NaH24Ru(C2N5)4]
_chemical_formula_sum '[Na4 H96 Ru4 C32 N80]'
_cell_volume [2529.0456]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
H H1 24 0.0847 0.1732 0.2276 1
H H2 24 0.1015 0.2132 0.7938 1
H H3 24 0.1360 0.7021 0.7571 1
H H4 24 0.1442 0.1731 0.3458 1
Ru Ru5 4 0.0000 0.0000 0.0000 1
C C6 24 0.1320 0.2143 0.2779 1
C C7 8 0.2080 0.7080 0.7920 1
N N8 24 0.0118 0.0275 0.7007 1
N N9 24 0.0166 0.5314 0.7178 1
N N10 24 0.0396 0.6378 0.4475 1
N N11 8 0.2289 0.2289 0.2289 1
] | 0.259 | 0.288 | 0.1304 | 0.2029 |
MP | Sm2S3 | data_[Sm8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4380]
_cell_length_b [3.9962]
_cell_length_c [15.4993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm2S3]
_chemical_formula_sum '[Sm8 S12]'
_cell_volume [460.6974]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1432 0.2500 0.2046 1
Sm Sm1 4 0.2348 0.7500 0.4566 1
S S2 4 0.0096 0.2500 0.3913 1
S S3 4 0.1249 0.7500 0.0676 1
S S4 4 0.1474 0.2500 0.7814 1
] | 0.744 | 0.0 | 0.264 | 0.0 |
MP | SrLiLa7(CoO8)2 | data_[Sr1Li1La7Co2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8929]
_cell_length_b [7.5707]
_cell_length_c [7.5732]
_cell_angle_alpha [90.3047]
_cell_angle_beta [105.8319]
_cell_angle_gamma [105.8376]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrLiLa7(CoO8)2]
_chemical_formula_sum '[Sr1 Li1 La7 Co2 O16]'
_cell_volume [364.4185]
_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 0.7220 0.9345 0.4272 1
Li Li1 1 0.9950 0.7496 0.7480 1
La La2 1 0.2610 0.0707 0.5584 1
La La3 1 0.2679 0.0716 0.0698 1
La La4 1 0.2718 0.5635 0.0738 1
La La5 1 0.2801 0.5661 0.5673 1
La La6 1 0.7232 0.9362 0.9372 1
La La7 1 0.7258 0.4267 0.9357 1
La La8 1 0.7348 0.4272 0.4282 1
Co Co9 1 0.0010 0.7496 0.2500 1
Co Co10 1 0.0018 0.2510 0.7510 1
O O11 1 0.0006 0.7459 0.0066 1
O O12 1 0.0013 0.2554 0.9931 1
O O13 1 0.0023 0.5075 0.2455 1
O O14 1 0.0026 0.9919 0.2515 1
O O15 1 0.0043 0.4947 0.7551 1
O O16 1 0.0044 0.0086 0.7514 1
O O17 1 0.0050 0.7506 0.4940 1
O O18 1 0.0074 0.2514 0.5107 1
O O19 1 0.3158 0.8275 0.3282 1
O O20 1 0.3219 0.3315 0.8315 1
O O21 1 0.3635 0.8387 0.8426 1
O O22 1 0.3777 0.3459 0.3436 1
O O23 1 0.6223 0.1680 0.1414 1
O O24 1 0.6380 0.6488 0.6711 1
O O25 1 0.6728 0.6635 0.1636 1
O O26 1 0.6756 0.1737 0.6736 1
] | 0.623 | 0.022 | 0.2363 | 0.0285 |
MP | Cs2LiAsO4 | data_[Cs8Li4As4O16]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.0679]
_cell_length_b [12.5683]
_cell_length_c [8.3289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2LiAsO4]
_chemical_formula_sum '[Cs8 Li4 As4 O16]'
_cell_volume [635.1842]
_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 0.0678 0.1471 1
Cs Cs1 4 0.0000 0.3948 0.0045 1
Li Li2 4 0.0000 0.2070 0.7307 1
As As3 4 0.0000 0.3031 0.4456 1
O O4 8 0.2329 0.3407 0.3409 1
O O5 4 0.0000 0.1675 0.4872 1
O O6 4 0.0000 0.3618 0.6344 1
] | 3.73 | 0.0 | 0.6007 | 0.0 |
MP | Ta4SiTe4 | data_[Ta16Si4Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [11.1576]
_cell_length_b [19.2808]
_cell_length_c [4.8355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ta4SiTe4]
_chemical_formula_sum '[Ta16 Si4 Te16]'
_cell_volume [1040.2585]
_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
[
Ta Ta0 4 0.0618 0.1142 0.5000 1
Ta Ta1 4 0.0962 0.8941 0.0000 1
Ta Ta2 4 0.1835 0.0557 0.0000 1
Ta Ta3 4 0.1978 0.9645 0.5000 1
Si Si4 4 0.0000 0.0000 0.2500 1
Te Te5 4 0.1061 0.1971 0.0000 1
Te Te6 4 0.1588 0.4384 0.0000 1
Te Te7 4 0.1654 0.8173 0.5000 1
Te Te8 4 0.1835 0.5962 0.5000 1
] | 0.139 | 0.0 | 0.0826 | 0.0 |
MP | TeC6(I3N)2 | data_[Te4C24I24N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.5256]
_cell_length_b [12.5256]
_cell_length_c [12.5256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [TeC6(I3N)2]
_chemical_formula_sum '[Te4 C24 I24 N8]'
_cell_volume [1965.1430]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0000 0.0000 0.0000 1
C C1 24 0.1422 0.2212 0.6443 1
I I2 24 0.0130 0.7352 0.4604 1
N N3 8 0.1860 0.1860 0.1860 1
] | 0.651 | 1.611 | 0.243 | 0.5892 |
MP | Sr15Pd5O24 | data_[Sr30Pd10O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.7715]
_cell_length_b [9.7975]
_cell_length_c [13.8248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Sr15Pd5O24]
_chemical_formula_sum '[Sr30 Pd10 O48]'
_cell_volume [1323.5254]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0007 0.7501 0.2498 1
Sr Sr1 4 0.0021 0.1198 0.2554 1
Sr Sr2 4 0.1786 0.4291 0.3201 1
Sr Sr3 4 0.1843 0.5650 0.5637 1
Sr Sr4 4 0.1852 0.5655 0.0669 1
Sr Sr5 4 0.1854 0.4348 0.8163 1
Sr Sr6 2 0.0000 0.2493 0.0000 1
Sr Sr7 2 0.0000 0.8817 0.0000 1
Sr Sr8 2 0.0000 0.8909 0.5000 1
Pd Pd9 4 0.2491 0.2498 0.6240 1
Pd Pd10 4 0.2500 0.7502 0.8745 1
Pd Pd11 2 0.0000 0.2512 0.5000 1
O O12 4 0.0686 0.3520 0.6462 1
O O13 4 0.0695 0.3566 0.1562 1
O O14 4 0.0710 0.6433 0.9044 1
O O15 4 0.0710 0.6447 0.4039 1
O O16 4 0.1320 0.0838 0.5849 1
O O17 4 0.1359 0.9223 0.8381 1
O O18 4 0.1361 0.0775 0.0891 1
O O19 4 0.1374 0.9212 0.3389 1
O O20 4 0.2352 0.3130 0.4827 1
O O21 4 0.2409 0.6836 0.7320 1
O O22 4 0.2420 0.3161 0.9818 1
O O23 4 0.2442 0.6850 0.2327 1
] | 0.373 | 0.015 | 0.1684 | 0.021 |
MP | Mg3(SO5)2 | data_[Mg12S8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [7.5562]
_cell_length_b [7.5562]
_cell_length_c [13.1022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Mg3(SO5)2]
_chemical_formula_sum '[Mg12 S8 O40]'
_cell_volume [748.0922]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0977 0.3477 0.2536 1
Mg Mg1 4 0.1172 0.1172 0.5000 1
S S2 8 0.0043 0.7475 0.3724 1
O O3 8 0.0020 0.2739 0.3928 1
O O4 8 0.1050 0.1416 0.8053 1
O O5 8 0.1055 0.3577 0.9416 1
O O6 8 0.1198 0.6256 0.3100 1
O O7 8 0.1262 0.8657 0.4324 1
] | 0.843 | 0.107 | 0.2848 | 0.0978 |
MP | MgAl2P2(HO)18 | data_[Mg1Al2P2H18O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
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 [5.2701]
_cell_length_b [6.9747]
_cell_length_c [10.2953]
_cell_angle_alpha [96.6830]
_cell_angle_beta [101.7654]
_cell_angle_gamma [110.2769]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgAl2P2(HO)18]
_chemical_formula_sum '[Mg1 Al2 P2 H18 O18]'
_cell_volume [340.2339]
_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 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.5000 0.0000 0.5000 1
Al Al2 1 0.5000 0.5000 0.5000 1
P P3 2 0.0150 0.9218 0.6672 1
H H4 2 0.0809 0.5767 0.2518 1
H H5 2 0.0960 0.6582 0.8214 1
H H6 2 0.1683 0.6744 0.5136 1
H H7 2 0.1983 0.3971 0.9514 1
H H8 2 0.3005 0.9416 0.2064 1
H H9 2 0.3150 0.4943 0.7231 1
H H10 2 0.3387 0.4027 0.1032 1
H H11 2 0.3925 0.3003 0.6736 1
H H12 2 0.4730 0.0110 0.8768 1
O O13 2 0.0968 0.9058 0.8181 1
O O14 2 0.0990 0.5141 0.8111 1
O O15 2 0.1247 0.2991 0.4254 1
O O16 2 0.1864 0.9588 0.3494 1
O O17 2 0.2593 0.3130 0.0130 1
O O18 2 0.2879 0.0452 0.6275 1
O O19 2 0.3222 0.9372 0.1123 1
O O20 2 0.3560 0.7102 0.4975 1
O O21 2 0.4579 0.4575 0.6842 1
] | 5.193 | 0.021 | 0.6826 | 0.0275 |
MP | CsK5Zn4Sn5S17 | data_[Cs2K10Zn8Sn10S34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [13.9956]
_cell_length_b [13.9956]
_cell_length_c [9.6988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [CsK5Zn4Sn5S17]
_chemical_formula_sum '[Cs2 K10 Zn8 Sn10 S34]'
_cell_volume [1899.7680]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.5000 0.7500 1
K K1 8 0.2394 0.2394 0.0000 1
K K2 2 0.0000 0.0000 0.5000 1
Zn Zn3 8 0.0000 0.1386 0.8606 1
Sn Sn4 8 0.0000 0.2242 0.2241 1
Sn Sn5 2 0.0000 0.5000 0.2500 1
S S6 16 0.1364 0.1423 0.7184 1
S S7 8 0.0000 0.2812 0.9904 1
S S8 8 0.0000 0.3573 0.3941 1
S S9 2 0.0000 0.0000 0.0000 1
] | 1.641 | 0.0 | 0.4124 | 0.0 |
MP | KZrCuS3 | data_[K4Zr4Cu4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7639]
_cell_length_b [14.3146]
_cell_length_c [9.8361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KZrCuS3]
_chemical_formula_sum '[K4 Zr4 Cu4 S12]'
_cell_volume [529.9643]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2547 0.7500 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.4674 0.2500 1
S S3 8 0.0000 0.3799 0.0548 1
S S4 4 0.0000 0.0646 0.2500 1
] | 0.592 | 0.0 | 0.2288 | 0.0 |
MP | MgMnTe2 | data_[Mg1Mn1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.5528]
_cell_length_b [4.5528]
_cell_length_c [6.4115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [MgMnTe2]
_chemical_formula_sum '[Mg1 Mn1 Te2]'
_cell_volume [132.8953]
_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 1 0.0000 0.0000 0.0000 1
Mn Mn1 1 0.5000 0.5000 0.5000 1
Te Te2 2 0.0000 0.5000 0.2590 1
] | 0.914 | 0.003 | 0.2988 | 0.0058 |
MP | NdI3O10 | data_[Nd2I6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.5191]
_cell_length_b [6.6995]
_cell_length_c [10.2221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NdI3O10]
_chemical_formula_sum '[Nd2 I6 O20]'
_cell_volume [483.8966]
_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
[
Nd Nd0 2 0.2631 0.0008 0.1877 1
I I1 2 0.0305 0.4748 0.2244 1
I I2 2 0.3303 0.5278 0.9595 1
I I3 2 0.3920 0.1289 0.5800 1
O O4 2 0.0872 0.5999 0.8590 1
O O5 2 0.1488 0.0559 0.9370 1
O O6 2 0.1545 0.7114 0.2799 1
O O7 2 0.2022 0.3636 0.1512 1
O O8 2 0.2050 0.1324 0.6596 1
O O9 2 0.2298 0.8239 0.5854 1
O O10 2 0.2457 0.1613 0.3972 1
O O11 2 0.3990 0.7183 0.0967 1
O O12 2 0.4541 0.6416 0.8516 1
O O13 2 0.4621 0.3939 0.6107 1
] | 0.876 | 0.135 | 0.2914 | 0.1166 |
MP | Sr3P14 | data_[Sr6P28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3856]
_cell_length_b [12.8729]
_cell_length_c [11.8437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr3P14]
_chemical_formula_sum '[Sr6 P28]'
_cell_volume [819.3503]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.4175 0.6587 0.6103 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
P P2 4 0.0348 0.2259 0.6387 1
P P3 4 0.0781 0.7092 0.2294 1
P P4 4 0.1161 0.0037 0.1831 1
P P5 4 0.2116 0.5534 0.3195 1
P P6 4 0.2707 0.1485 0.1472 1
P P7 4 0.2897 0.1763 0.4513 1
P P8 4 0.4396 0.0826 0.3596 1
] | 1.829 | 0.0 | 0.4356 | 0.0 |
MP | Rb2Mo(SO)2 | data_[Rb8Mo4S8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9055]
_cell_length_b [8.7286]
_cell_length_c [14.1616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Mo(SO)2]
_chemical_formula_sum '[Rb8 Mo4 S8 O8]'
_cell_volume [771.9445]
_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 0.1501 0.5193 0.2996 1
Rb Rb1 4 0.3345 0.1879 0.5522 1
Mo Mo2 4 0.2764 0.7122 0.5848 1
S S3 4 0.1457 0.6598 0.9322 1
S S4 4 0.4298 0.1655 0.3034 1
O O5 4 0.0787 0.7102 0.6343 1
O O6 4 0.3445 0.5251 0.5613 1
] | 2.397 | 0.13 | 0.4959 | 0.1133 |
MP | Nb3N5 | data_[Nb12N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9200]
_cell_length_b [10.4152]
_cell_length_c [10.4014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Nb3N5]
_chemical_formula_sum '[Nb12 N20]'
_cell_volume [424.6582]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.0000 0.1302 0.0592 1
Nb Nb1 4 0.0000 0.2045 0.7500 1
N N2 8 0.0000 0.0475 0.6204 1
N N3 8 0.0000 0.3099 0.5741 1
N N4 4 0.0000 0.2344 0.2500 1
] | 0.696 | 0.015 | 0.2534 | 0.021 |
MP | Li2CrSi7O16 | data_[Li2Cr1Si7O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2629]
_cell_length_b [7.6719]
_cell_length_c [7.7408]
_cell_angle_alpha [116.9586]
_cell_angle_beta [103.8485]
_cell_angle_gamma [102.7740]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2CrSi7O16]
_chemical_formula_sum '[Li2 Cr1 Si7 O16]'
_cell_volume [345.1365]
_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 0.3637 0.6166 0.7713 1
Li Li1 1 0.7209 0.2932 0.4575 1
Cr Cr2 1 0.8713 0.6416 0.8598 1
Si Si3 1 0.1376 0.1867 0.4044 1
Si Si4 1 0.1552 0.4130 0.1730 1
Si Si5 1 0.2750 0.8066 0.1611 1
Si Si6 1 0.2823 0.1602 0.7945 1
Si Si7 1 0.7062 0.8745 0.2006 1
Si Si8 1 0.7213 0.1753 0.8155 1
Si Si9 1 0.8405 0.7930 0.5469 1
O O10 1 0.0913 0.9351 0.6622 1
O O11 1 0.1647 0.9782 0.2399 1
O O12 1 0.1743 0.6684 0.9087 1
O O13 1 0.2231 0.3871 0.3792 1
O O14 1 0.2360 0.6669 0.2687 1
O O15 1 0.2643 0.2731 0.6522 1
O O16 1 0.2724 0.3132 0.0195 1
O O17 1 0.4989 0.1293 0.8419 1
O O18 1 0.5197 0.9486 0.2551 1
O O19 1 0.6516 0.7427 0.9523 1
O O20 1 0.7280 0.9437 0.6706 1
O O21 1 0.7471 0.3204 0.7195 1
O O22 1 0.7669 0.7419 0.3044 1
O O23 1 0.7898 0.5808 0.5471 1
O O24 1 0.8904 0.1175 0.3421 1
O O25 1 0.9075 0.2924 0.0518 1
] | 2.209 | 0.072 | 0.4773 | 0.0722 |
MP | KSb(PO4)2 | data_[K3Sb3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.8540]
_cell_length_b [4.8540]
_cell_length_c [25.8466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KSb(PO4)2]
_chemical_formula_sum '[K3 Sb3 P6 O24]'
_cell_volume [527.3892]
_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
Sb Sb1 3 0.0000 0.0000 0.0000 1
P P2 6 0.0000 0.0000 0.2648 1
O O3 18 0.0171 0.3809 0.3794 1
O O4 6 0.0000 0.0000 0.2072 1
] | 2.956 | 0.0 | 0.5447 | 0.0 |
MP | Na2Sn(H2N)6 | data_[Na6Sn3H36N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.3568]
_cell_length_b [5.3568]
_cell_length_c [23.1688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na2Sn(H2N)6]
_chemical_formula_sum '[Na6 Sn3 H36 N18]'
_cell_volume [575.7637]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.0000 0.2044 1
Sn Sn1 3 0.0000 0.0000 0.0000 1
H H2 18 0.0044 0.5731 0.9967 1
H H3 18 0.0572 0.1198 0.5789 1
N N4 18 0.0855 0.9002 0.1039 1
] | 1.214 | 0.825 | 0.3513 | 0.4055 |
MP | Nd3Al3Si3(NO6)2 | data_[Nd6Al6Si6N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.7513]
_cell_length_b [8.1242]
_cell_length_c [4.9231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7901]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Nd3Al3Si3(NO6)2]
_chemical_formula_sum '[Nd6 Al6 Si6 N4 O24]'
_cell_volume [549.9465]
_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
[
Nd Nd0 4 0.2021 0.7853 0.0058 1
Nd Nd1 2 0.0000 0.4160 0.0000 1
Al Al2 4 0.1136 0.1236 0.4796 1
Al Al3 2 0.0000 0.0056 0.0000 1
Si Si4 4 0.1682 0.5016 0.4580 1
Si Si5 2 0.0000 0.7382 0.5000 1
N N6 4 0.0799 0.6193 0.3151 1
O O7 4 0.0362 0.1767 0.7510 1
O O8 4 0.0607 0.8480 0.7349 1
O O9 4 0.1160 0.9889 0.1984 1
O O10 4 0.1596 0.3135 0.3226 1
O O11 4 0.1685 0.4912 0.7909 1
O O12 4 0.2276 0.0720 0.6663 1
] | 3.876 | 0.006 | 0.61 | 0.0101 |
MP | Na2Cu(SO5)2 | data_[Na4Cu2S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2460]
_cell_length_b [12.8491]
_cell_length_c [5.4664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Cu(SO5)2]
_chemical_formula_sum '[Na4 Cu2 S4 O20]'
_cell_volume [400.4580]
_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 0.4211 0.1345 0.7788 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
S S2 4 0.2378 0.6182 0.0319 1
O O3 4 0.0048 0.1597 0.5716 1
O O4 4 0.1433 0.1205 0.0150 1
O O5 4 0.2521 0.5359 0.8277 1
O O6 4 0.2948 0.5620 0.2861 1
O O7 4 0.4145 0.6964 0.0513 1
] | 0.221 | 0.15 | 0.1163 | 0.1261 |
MP | KScBP2HO9 | data_[K2Sc2B2P4H2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
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 [5.3397]
_cell_length_b [8.3990]
_cell_length_c [8.4731]
_cell_angle_alpha [88.2174]
_cell_angle_beta [79.9369]
_cell_angle_gamma [86.6589]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KScBP2HO9]
_chemical_formula_sum '[K2 Sc2 B2 P4 H2 O18]'
_cell_volume [373.4360]
_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 0.2803 0.6769 0.8796 1
Sc Sc1 2 0.2764 0.1966 0.8045 1
B B2 2 0.1124 0.2712 0.4415 1
P P3 2 0.1937 0.5760 0.3008 1
P P4 2 0.2130 0.0604 0.1935 1
H H5 2 0.4191 0.1318 0.4839 1
O O6 2 0.0282 0.4067 0.7934 1
O O7 2 0.0384 0.1540 0.3349 1
O O8 2 0.0592 0.9234 0.1555 1
O O9 2 0.1251 0.6649 0.4637 1
O O10 2 0.2576 0.3964 0.3404 1
O O11 2 0.2680 0.1795 0.0498 1
O O12 2 0.2817 0.1966 0.5468 1
O O13 2 0.4399 0.6366 0.2041 1
O O14 2 0.4665 0.0034 0.2475 1
] | 4.847 | 0.0 | 0.6654 | 0.0 |
MP | H6SN2 | data_[H48S8N16]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1548]
_cell_length_b [8.8434]
_cell_length_c [14.4776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6SN2]
_chemical_formula_sum '[H48 S8 N16]'
_cell_volume [900.4905]
_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
[
H H0 4 0.0245 0.6510 0.6798 1
H H1 4 0.0586 0.7032 0.7922 1
H H2 4 0.1295 0.0417 0.3400 1
H H3 4 0.1412 0.0988 0.7526 1
H H4 4 0.1846 0.6045 0.0241 1
H H5 4 0.2401 0.0949 0.0805 1
H H6 4 0.2472 0.0075 0.2554 1
H H7 4 0.3098 0.7017 0.5790 1
H H8 4 0.3305 0.0648 0.1103 1
H H9 4 0.4006 0.5818 0.2440 1
H H10 4 0.4070 0.1241 0.6045 1
H H11 4 0.4446 0.2331 0.5043 1
S S12 4 0.1377 0.7388 0.5284 1
S S13 4 0.4159 0.0704 0.7497 1
N N14 4 0.0107 0.6155 0.7467 1
N N15 4 0.1111 0.0258 0.2679 1
N N16 4 0.2517 0.0683 0.4784 1
N N17 4 0.3720 0.1437 0.5297 1
] | 1.235 | 0.308 | 0.3546 | 0.2127 |
MP | Ba(LuTe2)2 | data_[Ba4Lu8Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.7324]
_cell_length_b [4.4302]
_cell_length_c [16.0817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(LuTe2)2]
_chemical_formula_sum '[Ba4 Lu8 Te16]'
_cell_volume [978.3807]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2387 0.2500 0.6699 1
Lu Lu1 4 0.0579 0.2500 0.8902 1
Lu Lu2 4 0.0810 0.2500 0.4036 1
Te Te3 4 0.0279 0.7500 0.2843 1
Te Te4 4 0.0896 0.2500 0.0751 1
Te Te5 4 0.1249 0.7500 0.5277 1
Te Te6 4 0.2042 0.7500 0.8426 1
] | 0.789 | 0.0 | 0.2737 | 0.0 |
MP | Fe11Si4(H4O9)3 | data_[Fe11Si4H12O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5318]
_cell_length_b [9.0966]
_cell_length_c [12.0911]
_cell_angle_alpha [92.2539]
_cell_angle_beta [90.4303]
_cell_angle_gamma [107.5648]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe11Si4(H4O9)3]
_chemical_formula_sum '[Fe11 Si4 H12 O27]'
_cell_volume [579.4925]
_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
[
Fe Fe0 1 0.0509 0.4423 0.9461 1
Fe Fe1 1 0.1657 0.6631 0.1684 1
Fe Fe2 1 0.2716 0.8839 0.3897 1
Fe Fe3 1 0.3890 0.1084 0.6113 1
Fe Fe4 1 0.5012 0.3312 0.8343 1
Fe Fe5 1 0.5862 0.1716 0.0804 1
Fe Fe6 1 0.6092 0.5501 0.0574 1
Fe Fe7 1 0.7239 0.7741 0.2819 1
Fe Fe8 1 0.8110 0.6150 0.5256 1
Fe Fe9 1 0.8316 0.9938 0.5022 1
Fe Fe10 1 0.9445 0.2219 0.7230 1
Si Si11 1 0.1400 0.2922 0.1916 1
Si Si12 1 0.2513 0.5110 0.4075 1
Si Si13 1 0.4844 0.9570 0.8517 1
Si Si14 1 0.9286 0.8498 0.7451 1
H H15 1 0.0529 0.7316 0.9565 1
H H16 1 0.0652 0.1477 0.9352 1
H H17 1 0.1620 0.9737 0.1991 1
H H18 1 0.2516 0.1779 0.4046 1
H H19 1 0.3639 0.3939 0.6265 1
H H20 1 0.3933 0.8005 0.5883 1
H H21 1 0.4735 0.6305 0.8593 1
H H22 1 0.5635 0.8376 0.0748 1
H H23 1 0.6970 0.0644 0.2956 1
H H24 1 0.7452 0.4780 0.2631 1
H H25 1 0.8248 0.2919 0.5238 1
H H26 1 0.9175 0.5250 0.7498 1
O O27 1 0.0024 0.9985 0.6666 1
O O28 1 0.1121 0.2384 0.8907 1
O O29 1 0.1135 0.8744 0.2373 1
O O30 1 0.1700 0.8679 0.8361 1
O O31 1 0.2025 0.4343 0.1044 1
O O32 1 0.2140 0.0850 0.4481 1
O O33 1 0.2452 0.3657 0.3175 1
O O34 1 0.2834 0.1651 0.1545 1
O O35 1 0.3246 0.3100 0.6792 1
O O36 1 0.3285 0.6737 0.3401 1
O O37 1 0.4173 0.5357 0.9008 1
O O38 1 0.4392 0.8918 0.5446 1
O O39 1 0.4592 0.5205 0.5066 1
O O40 1 0.5412 0.7506 0.1241 1
O O41 1 0.5427 0.9926 0.9844 1
O O42 1 0.5600 0.1102 0.7781 1
O O43 1 0.6397 0.9756 0.3446 1
O O44 1 0.6561 0.8411 0.8100 1
O O45 1 0.6869 0.3458 0.9925 1
O O46 1 0.7678 0.1972 0.5663 1
O O47 1 0.7883 0.5672 0.2168 1
O O48 1 0.8353 0.2019 0.1953 1
O O49 1 0.8848 0.6855 0.6769 1
O O50 1 0.8938 0.4308 0.7927 1
O O51 1 0.9147 0.7868 0.4408 1
O O52 1 0.9701 0.4766 0.4613 1
O O53 1 0.9993 0.6431 0.0045 1
] | 0.289 | 0.382 | 0.141 | 0.2469 |
MP | PAuCl4 | data_[P4Au4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7093]
_cell_length_b [15.2018]
_cell_length_c [6.5302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4891]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PAuCl4]
_chemical_formula_sum '[P4 Au4 Cl16]'
_cell_volume [761.7999]
_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 0.2460 0.1297 0.4757 1
Au Au1 4 0.4533 0.2327 0.4810 1
Cl Cl2 4 0.0196 0.1713 0.5748 1
Cl Cl3 4 0.1696 0.0781 0.1957 1
Cl Cl4 4 0.3033 0.0215 0.6495 1
Cl Cl5 4 0.3374 0.6592 0.5144 1
] | 2.57 | 0.0 | 0.5119 | 0.0 |
MP | K4HgP2 | data_[K12Hg3P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7049]
_cell_length_b [5.7049]
_cell_length_c [27.3404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4HgP2]
_chemical_formula_sum '[K12 Hg3 P6]'
_cell_volume [770.6006]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.2075 1
K K1 6 0.0000 0.0000 0.3913 1
Hg Hg2 3 0.0000 0.0000 0.0000 1
P P3 6 0.0000 0.0000 0.0886 1
] | 0.936 | 0.0 | 0.303 | 0.0 |
MP | LiCa3RuO6 | data_[Li6Ca18Ru6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.3182]
_cell_length_b [9.3182]
_cell_length_c [10.8363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [LiCa3RuO6]
_chemical_formula_sum '[Li6 Ca18 Ru6 O36]'
_cell_volume [814.8368]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.2500 1
Ca Ca1 18 0.0000 0.3554 0.7500 1
Ru Ru2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0292 0.1853 0.8938 1
] | 0.311 | 0.0 | 0.1485 | 0.0 |
MP | LiB2SbO6 | data_[Li4B8Sb4O24]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1329]
_cell_length_b [8.9798]
_cell_length_c [11.2980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2149]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiB2SbO6]
_chemical_formula_sum '[Li4 B8 Sb4 O24]'
_cell_volume [497.4187]
_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 0.0704 0.0386 0.8934 1
B B1 4 0.0159 0.1353 0.3660 1
B B2 4 0.4515 0.1977 0.1152 1
Sb Sb3 4 0.0141 0.1991 0.6309 1
O O4 4 0.0755 0.0016 0.3194 1
O O5 4 0.0808 0.2346 0.8141 1
O O6 4 0.1179 0.6455 0.0454 1
O O7 4 0.2145 0.1105 0.0853 1
O O8 4 0.2996 0.6541 0.3966 1
O O9 4 0.4096 0.1604 0.6536 1
] | 3.263 | 0.072 | 0.5683 | 0.0722 |
MP | Ho4FeS7 | data_[Ho8Fe2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.3616]
_cell_length_b [3.7671]
_cell_length_c [11.3825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5901]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ho4FeS7]
_chemical_formula_sum '[Ho8 Fe2 S14]'
_cell_volume [512.9536]
_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
[
Ho Ho0 2 0.0009 0.0000 0.0068 1
Ho Ho1 2 0.1937 0.5000 0.8000 1
Ho Ho2 2 0.3063 0.0000 0.2079 1
Ho Ho3 2 0.3876 0.5000 0.5635 1
Fe Fe4 2 0.1118 0.0000 0.4245 1
S S5 2 0.0096 0.5000 0.4936 1
S S6 2 0.0355 0.0000 0.7842 1
S S7 2 0.1627 0.5000 0.0523 1
S S8 2 0.2290 0.5000 0.3533 1
S S9 2 0.2546 0.0000 0.6372 1
S S10 2 0.3398 0.0000 0.9484 1
S S11 2 0.4686 0.5000 0.2284 1
] | 0.17 | 0.103 | 0.096 | 0.095 |
MP | CrAsO4 | data_[Cr4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1311]
_cell_length_b [6.4257]
_cell_length_c [4.8632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CrAsO4]
_chemical_formula_sum '[Cr4 As4 O16]'
_cell_volume [285.3422]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.5000 1
As As1 4 0.1801 0.7500 0.0235 1
O O2 8 0.1257 0.5249 0.1738 1
O O3 4 0.1137 0.7500 0.6843 1
O O4 4 0.1291 0.2500 0.5857 1
] | 2.545 | 0.0 | 0.5097 | 0.0 |
MP | Ge3Os2 | data_[Ge12Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P-4c2]
_cell_length_a [5.8234]
_cell_length_b [5.8234]
_cell_length_c [9.3739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [116]
_chemical_formula_structural [Ge3Os2]
_chemical_formula_sum '[Ge12 Os8]'
_cell_volume [317.8863]
_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
[
Ge Ge0 8 0.2176 0.3503 0.0849 1
Ge Ge1 4 0.1711 0.1711 0.7500 1
Os Os2 4 0.0000 0.5000 0.3758 1
Os Os3 2 0.0000 0.0000 0.0000 1
Os Os4 2 0.5000 0.5000 0.2500 1
] | 1.152 | 0.012 | 0.3412 | 0.0176 |
MP | Li4Mn3O7 | data_[Li8Mn6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.9928]
_cell_length_b [8.1847]
_cell_length_c [10.7344]
_cell_angle_alpha [78.8183]
_cell_angle_beta [85.9136]
_cell_angle_gamma [88.9788]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Mn3O7]
_chemical_formula_sum '[Li8 Mn6 O14]'
_cell_volume [257.2935]
_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 0.1320 0.5684 0.7235 1
Li Li1 2 0.2811 0.1438 0.4316 1
Li Li2 2 0.4222 0.7003 0.1420 1
Li Li3 1 0.0000 0.0000 0.0000 1
Li Li4 1 0.0000 0.5000 0.0000 1
Mn Mn5 2 0.1338 0.0699 0.7184 1
Mn Mn6 2 0.2863 0.6426 0.4273 1
Mn Mn7 2 0.4356 0.2252 0.1380 1
O O8 2 0.0321 0.7546 0.9808 1
O O9 2 0.1114 0.8252 0.7312 1
O O10 2 0.1121 0.3119 0.7128 1
O O11 2 0.2586 0.8862 0.4243 1
O O12 2 0.3168 0.4000 0.4343 1
O O13 2 0.4197 0.4457 0.1461 1
O O14 2 0.4615 0.9754 0.1476 1
] | 0.555 | 0.048 | 0.2195 | 0.0526 |
MP | Sm3Sb5O12 | data_[Sm12Sb20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [11.0541]
_cell_length_b [11.0541]
_cell_length_c [11.0541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Sm3Sb5O12]
_chemical_formula_sum '[Sm12 Sb20 O48]'
_cell_volume [1350.7446]
_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 12 0.0000 0.2500 0.5000 1
Sb Sb1 12 0.0000 0.0000 0.2820 1
Sb Sb2 8 0.2455 0.2455 0.7545 1
O O3 24 0.0999 0.0999 0.6067 1
O O4 24 0.1378 0.1378 0.3368 1
] | 3.143 | 0.0 | 0.5593 | 0.0 |
MP | Be4N6O19 | data_[Be12N18O57]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [13.9902]
_cell_length_b [13.9902]
_cell_length_c [6.7335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Be4N6O19]
_chemical_formula_sum '[Be12 N18 O57]'
_cell_volume [1141.3391]
_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
[
Be Be0 3 0.0256 0.1211 0.3299 1
Be Be1 3 0.2368 0.6911 0.5280 1
Be Be2 3 0.5404 0.2862 0.5042 1
Be Be3 1 0.0000 0.0000 0.0108 1
Be Be4 1 0.3333 0.6667 0.8472 1
Be Be5 1 0.6667 0.3333 0.1845 1
N N6 3 0.0303 0.1966 0.9767 1
N N7 3 0.1270 0.5013 0.3456 1
N N8 3 0.1632 0.6908 0.8813 1
N N9 3 0.2039 0.1607 0.5198 1
N N10 3 0.4560 0.2437 0.1517 1
N N11 3 0.5331 0.1193 0.6869 1
O O12 3 0.0388 0.2708 0.8731 1
O O13 3 0.0470 0.4363 0.2515 1
O O14 3 0.0546 0.8832 0.5090 1
O O15 3 0.0735 0.2151 0.1533 1
O O16 3 0.0955 0.6960 0.9845 1
O O17 3 0.1171 0.0228 0.9140 1
O O18 3 0.1265 0.5814 0.4427 1
O O19 3 0.1883 0.7358 0.7062 1
O O20 3 0.2061 0.0837 0.4149 1
O O21 3 0.2147 0.6398 0.9434 1
O O22 3 0.2155 0.4929 0.3517 1
O O23 3 0.2806 0.2208 0.6250 1
O O24 3 0.3737 0.2041 0.0509 1
O O25 3 0.4589 0.2853 0.3257 1
O O26 3 0.4820 0.1580 0.5825 1
O O27 3 0.4822 0.0356 0.7831 1
O O28 3 0.5322 0.3594 0.6861 1
O O29 3 0.5458 0.2467 0.0882 1
O O30 1 0.0000 0.0000 0.2529 1
O O31 1 0.3333 0.6667 0.6039 1
O O32 1 0.6667 0.3333 0.4262 1
] | 3.592 | 0.0 | 0.5915 | 0.0 |
MP | CeSe2 | data_[Ce24Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.5239]
_cell_length_b [33.1383]
_cell_length_c [16.3915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce24 Se48]'
_cell_volume [6721.5311]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0607 0.0027 0.7848 1
Ce Ce1 4 0.0776 0.1067 0.0257 1
Ce Ce2 4 0.2913 0.6711 0.1194 1
Ce Ce3 4 0.3078 0.5569 0.3443 1
Ce Ce4 4 0.4097 0.5543 0.6705 1
Ce Ce5 4 0.4654 0.1709 0.1160 1
Se Se6 4 0.0213 0.0644 0.1539 1
Se Se7 4 0.0902 0.6538 0.0408 1
Se Se8 4 0.0948 0.5384 0.3249 1
Se Se9 4 0.1266 0.0546 0.9098 1
Se Se10 4 0.2303 0.5178 0.7086 1
Se Se11 4 0.2520 0.1534 0.0797 1
Se Se12 4 0.3353 0.6243 0.2563 1
Se Se13 4 0.3828 0.5697 0.5063 1
Se Se14 4 0.4179 0.0050 0.2890 1
Se Se15 4 0.4371 0.6559 0.0173 1
Se Se16 4 0.4438 0.6244 0.7560 1
Se Se17 2 0.3024 0.7500 0.1633 1
Se Se18 2 0.4904 0.2500 0.1568 1
] | 1.017 | 0.546 | 0.3179 | 0.3132 |
MP | Na2CoO3 | data_[Na8Co4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9558]
_cell_length_b [10.0084]
_cell_length_c [6.4296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2CoO3]
_chemical_formula_sum '[Na8 Co4 O12]'
_cell_volume [318.1050]
_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 0.2572 0.7299 0.1422 1
Na Na1 4 0.2734 0.1000 0.6148 1
Co Co2 4 0.1660 0.0347 0.1587 1
O O3 4 0.2163 0.5499 0.4079 1
O O4 4 0.2357 0.5833 0.8579 1
O O5 4 0.2581 0.1879 0.2636 1
] | 0.143 | 0.082 | 0.0844 | 0.0798 |
MP | Mn13Fe11O32 | data_[Mn13Fe11O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1284]
_cell_length_b [6.1473]
_cell_length_c [20.3589]
_cell_angle_alpha [89.9599]
_cell_angle_beta [81.6284]
_cell_angle_gamma [60.2000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn13Fe11O32]
_chemical_formula_sum '[Mn13 Fe11 O32]'
_cell_volume [656.1718]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.1892 0.8981 0.2180 1
Mn Mn1 2 0.1892 0.4028 0.7177 1
Mn Mn2 2 0.2491 0.6291 0.3754 1
Mn Mn3 2 0.3051 0.8444 0.0316 1
Mn Mn4 2 0.3126 0.3399 0.5318 1
Mn Mn5 2 0.4995 0.7521 0.7504 1
Mn Mn6 1 0.0000 0.5000 0.0000 1
Fe Fe7 2 0.2461 0.1302 0.3752 1
Fe Fe8 2 0.2484 0.3678 0.1249 1
Fe Fe9 2 0.2501 0.8686 0.6250 1
Fe Fe10 2 0.2516 0.6275 0.8751 1
Fe Fe11 2 0.2566 0.1278 0.8749 1
Fe Fe12 1 0.0000 0.0000 0.5000 1
O O13 2 0.0955 0.1759 0.5679 1
O O14 2 0.0985 0.6657 0.0645 1
O O15 2 0.0987 0.2276 0.0640 1
O O16 2 0.1025 0.9754 0.3204 1
O O17 2 0.1062 0.7225 0.5636 1
O O18 2 0.1158 0.4477 0.8220 1
O O19 2 0.1527 0.9293 0.8188 1
O O20 2 0.1532 0.4349 0.3188 1
O O21 2 0.3398 0.8273 0.4330 1
O O22 2 0.3634 0.3247 0.9286 1
O O23 2 0.3868 0.8083 0.9278 1
O O24 2 0.3912 0.0726 0.1815 1
O O25 2 0.3959 0.5130 0.1868 1
O O26 2 0.3965 0.0163 0.6882 1
O O27 2 0.3973 0.2789 0.4291 1
O O28 2 0.4066 0.5607 0.6800 1
] | 0.533 | 0.053 | 0.2138 | 0.0569 |
MP | Cs2PrCl5 | data_[Cs8Pr4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pr 1.1300 1.8500 1.0600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.1657]
_cell_length_b [9.2032]
_cell_length_c [8.6973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2PrCl5]
_chemical_formula_sum '[Cs8 Pr4 Cl20]'
_cell_volume [1133.8662]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1719 0.0062 0.9474 1
Pr Pr1 4 0.0028 0.2500 0.4327 1
Cl Cl2 8 0.0690 0.5398 0.3465 1
Cl Cl3 4 0.0120 0.2500 0.1088 1
Cl Cl4 4 0.1663 0.2500 0.6111 1
Cl Cl5 4 0.1885 0.7500 0.6508 1
] | 4.771 | 0.0 | 0.6614 | 0.0 |
MP | Ag3SI | data_[Ag9S3I3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.0057]
_cell_length_b [7.0057]
_cell_length_c [8.6006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ag3SI]
_chemical_formula_sum '[Ag9 S3 I3]'
_cell_volume [365.5666]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 9 0.0488 0.4523 0.9783 1
S S1 3 0.0000 0.0000 0.5308 1
I I2 3 0.0000 0.0000 0.9982 1
] | 0.548 | 0.067 | 0.2177 | 0.0682 |
MP | LiYF4 | data_[Li2Y2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.1342]
_cell_length_b [5.3627]
_cell_length_c [5.3614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiYF4]
_chemical_formula_sum '[Li2 Y2 F8]'
_cell_volume [147.5992]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.2430 0.7500 1
Y Y1 2 0.5000 0.2508 0.2500 1
F F2 4 0.2627 0.0628 0.5592 1
F F3 4 0.2637 0.4355 0.9323 1
] | 7.42 | 0.017 | 0.7732 | 0.0232 |
MP | SnS2(O3F)2 | data_[Sn4S8O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4024]
_cell_length_b [9.8674]
_cell_length_c [14.1585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2744]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnS2(O3F)2]
_chemical_formula_sum '[Sn4 S8 O24 F8]'
_cell_volume [707.9903]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0284 0.1937 0.1788 1
S S1 4 0.1711 0.1835 0.9385 1
S S2 4 0.4661 0.0230 0.6910 1
O O3 4 0.0420 0.0554 0.9047 1
O O4 4 0.1225 0.2106 0.3623 1
O O5 4 0.1600 0.2341 0.0339 1
O O6 4 0.2713 0.1021 0.7182 1
O O7 4 0.3231 0.5967 0.8257 1
O O8 4 0.4541 0.0975 0.2438 1
F F9 4 0.2999 0.5399 0.0845 1
F F10 4 0.4815 0.1511 0.9661 1
] | 4.352 | 0.005 | 0.6386 | 0.0088 |
MP | Te4W3Se2 | data_[Te4W3Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.4776]
_cell_length_b [3.4776]
_cell_length_c [32.0832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Te4W3Se2]
_chemical_formula_sum '[Te4 W3 Se2]'
_cell_volume [336.0252]
_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 2 0.3333 0.6667 0.1737 1
Te Te1 2 0.3333 0.6667 0.7110 1
W W2 2 0.0000 0.0000 0.2313 1
W W3 1 0.3333 0.6667 0.0000 1
Se Se4 2 0.0000 0.0000 0.0508 1
] | 0.369 | 0.044 | 0.1672 | 0.0492 |
MP | TbH9C5(NO4)2 | data_[Tb2H18C10N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.3213]
_cell_length_b [7.3112]
_cell_length_c [6.6802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TbH9C5(NO4)2]
_chemical_formula_sum '[Tb2 H18 C10 N4 O16]'
_cell_volume [527.5813]
_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
[
Tb Tb0 2 0.0000 0.5159 0.0000 1
H H1 4 0.0123 0.9666 0.1817 1
H H2 4 0.1255 0.1241 0.4598 1
H H3 4 0.1876 0.1588 0.8804 1
H H4 4 0.2207 0.9379 0.5786 1
H H5 2 0.0000 0.5971 0.5000 1
C C6 4 0.0879 0.8911 0.2939 1
C C7 4 0.2363 0.2199 0.0355 1
C C8 2 0.0000 0.4466 0.5000 1
N N9 4 0.1513 0.9908 0.4564 1
O O10 4 0.0051 0.3652 0.3339 1
O O11 4 0.1084 0.7265 0.2632 1
O O12 4 0.1522 0.6780 0.8780 1
O O13 4 0.1739 0.3285 0.1139 1
] | 4.496 | 0.099 | 0.6466 | 0.0922 |
MP | Pr2(MoO4)3 | data_[Pr8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.6288]
_cell_length_b [11.8997]
_cell_length_c [12.0745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pr2(MoO4)3]
_chemical_formula_sum '[Pr8 Mo12 O48]'
_cell_volume [1040.2259]
_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
[
Pr Pr0 8 0.1680 0.3763 0.0887 1
Mo Mo1 8 0.1635 0.1256 0.5765 1
Mo Mo2 4 0.0000 0.3750 0.7500 1
O O3 8 0.0219 0.0488 0.8977 1
O O4 8 0.0581 0.2227 0.4624 1
O O5 8 0.1237 0.2956 0.8821 1
O O6 8 0.1527 0.4575 0.4567 1
O O7 8 0.1643 0.4627 0.7165 1
O O8 8 0.2323 0.3027 0.2884 1
] | 3.655 | 0.0 | 0.5957 | 0.0 |
MP | Cs4ZnO3 | data_[Cs16Zn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2766]
_cell_length_b [19.2146]
_cell_length_c [7.1525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs4ZnO3]
_chemical_formula_sum '[Cs16 Zn4 O12]'
_cell_volume [897.4883]
_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 0.1497 0.0759 0.6502 1
Cs Cs1 4 0.2167 0.6934 0.6746 1
Cs Cs2 4 0.2901 0.5006 0.7088 1
Cs Cs3 4 0.3333 0.1936 0.2829 1
Zn Zn4 4 0.2864 0.6170 0.2878 1
O O5 4 0.0395 0.5926 0.3110 1
O O6 4 0.3097 0.5980 0.0333 1
O O7 4 0.4942 0.1653 0.9845 1
] | 1.68 | 0.0 | 0.4174 | 0.0 |
MP | SrAl(OF2)2 | data_[Sr8Al8O16F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9995]
_cell_length_b [5.3366]
_cell_length_c [14.2121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrAl(OF2)2]
_chemical_formula_sum '[Sr8 Al8 O16 F32]'
_cell_volume [933.4770]
_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 0.1695 0.1820 0.3464 1
Al Al1 8 0.1077 0.1101 0.0859 1
O O2 8 0.0031 0.1691 0.5419 1
O O3 8 0.1059 0.3093 0.8506 1
F F4 8 0.0258 0.2119 0.1610 1
F F5 8 0.1735 0.6007 0.5959 1
F F6 8 0.1879 0.0465 0.5195 1
F F7 8 0.1983 0.0322 0.6972 1
] | 0.08 | 0.387 | 0.0543 | 0.2491 |
MP | SbC(Cl2O)2 | data_[Sb4C4Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
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 [P-1]
_cell_length_a [7.1247]
_cell_length_b [7.4333]
_cell_length_c [16.6828]
_cell_angle_alpha [80.0488]
_cell_angle_beta [84.2198]
_cell_angle_gamma [82.9564]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SbC(Cl2O)2]
_chemical_formula_sum '[Sb4 C4 Cl16 O8]'
_cell_volume [860.7916]
_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 2 0.2176 0.2437 0.8863 1
Sb Sb1 2 0.3368 0.2706 0.3750 1
C C2 2 0.0851 0.9245 0.0007 1
C C3 2 0.4428 0.0501 0.5331 1
Cl Cl4 2 0.0911 0.1133 0.7869 1
Cl Cl5 2 0.0957 0.0738 0.3861 1
Cl Cl6 2 0.1201 0.5454 0.8292 1
Cl Cl7 2 0.1241 0.5301 0.3893 1
Cl Cl8 2 0.3105 0.3260 0.0055 1
Cl Cl9 2 0.3896 0.2854 0.2341 1
Cl Cl10 2 0.3957 0.5818 0.6127 1
Cl Cl11 2 0.4706 0.8042 0.1706 1
O O12 2 0.0644 0.7724 0.0464 1
O O13 2 0.2342 0.9622 0.9561 1
O O14 2 0.3322 0.1918 0.5093 1
O O15 2 0.4666 0.9842 0.6070 1
] | 2.189 | 0.094 | 0.4753 | 0.0886 |
MP | NdHSO5 | data_[Nd4H4S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
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 [4.5161]
_cell_length_b [12.5406]
_cell_length_c [7.1495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdHSO5]
_chemical_formula_sum '[Nd4 H4 S4 O20]'
_cell_volume [378.1056]
_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
[
Nd Nd0 4 0.3386 0.0629 0.2003 1
H H1 4 0.2831 0.6538 0.5217 1
S S2 4 0.0920 0.1468 0.6108 1
O O3 4 0.0244 0.0976 0.7805 1
O O4 4 0.1993 0.6658 0.0627 1
O O5 4 0.2609 0.5835 0.4577 1
O O6 4 0.2662 0.2476 0.6772 1
O O7 4 0.3029 0.0700 0.5508 1
] | 5.563 | 0.0 | 0.7 | 0.0 |
MP | As2H6CO6 | data_[As8H24C4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
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 [Aea2]
_cell_length_a [7.5919]
_cell_length_b [12.5975]
_cell_length_c [7.6519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [As2H6CO6]
_chemical_formula_sum '[As8 H24 C4 O24]'
_cell_volume [731.8224]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 8 0.0393 0.1287 0.6349 1
H H1 8 0.0436 0.3269 0.4117 1
H H2 8 0.1173 0.4891 0.9184 1
H H3 8 0.1642 0.1850 0.1253 1
C C4 4 0.0000 0.0000 0.4995 1
O O5 8 0.0322 0.2616 0.0291 1
O O6 8 0.0758 0.3882 0.3296 1
O O7 8 0.2376 0.1295 0.1907 1
] | 4.088 | 0.204 | 0.6231 | 0.1583 |
MP | PH30W12C9N3O40 | data_[P6H180W72C54N18O240]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [18.5549]
_cell_length_b [18.5549]
_cell_length_c [24.8406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [PH30W12C9N3O40]
_chemical_formula_sum '[P6 H180 W72 C54 N18 O240]'
_cell_volume [7406.4643]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 6 0.0000 0.0000 0.2766 1
H H1 18 0.0015 0.2418 0.9485 1
H H2 18 0.0156 0.5639 0.2864 1
H H3 18 0.0184 0.6467 0.8016 1
H H4 18 0.0373 0.4599 0.7775 1
H H5 18 0.0415 0.4509 0.2716 1
H H6 18 0.0547 0.4573 0.1767 1
H H7 18 0.0550 0.5811 0.8291 1
H H8 18 0.0581 0.8632 0.0753 1
H H9 18 0.0718 0.5748 0.2255 1
H H10 18 0.0820 0.5823 0.6792 1
W W11 18 0.0303 0.2094 0.2753 1
W W12 18 0.0395 0.2117 0.7267 1
W W13 18 0.0439 0.9202 0.3981 1
W W14 18 0.0459 0.9127 0.8404 1
C C15 18 0.0063 0.5828 0.8051 1
C C16 18 0.0119 0.5387 0.2460 1
C C17 18 0.0608 0.8132 0.0534 1
N N18 18 0.0066 0.5499 0.7500 1
O O19 18 0.0079 0.1930 0.1978 1
O O20 18 0.0186 0.1714 0.6522 1
O O21 18 0.0198 0.4117 0.9489 1
O O22 18 0.0269 0.4025 0.3876 1
O O23 18 0.0322 0.9426 0.7441 1
O O24 18 0.0327 0.9390 0.1508 1
O O25 18 0.0338 0.9385 0.5750 1
O O26 18 0.0428 0.1788 0.3478 1
O O27 18 0.0613 0.8825 0.9036 1
O O28 18 0.0624 0.2108 0.8030 1
O O29 18 0.0695 0.8717 0.4485 1
O O30 18 0.0772 0.8651 0.2605 1
O O31 18 0.0872 0.5774 0.3809 1
O O32 6 0.0000 0.0000 0.3388 1
] | 3.323 | 0.122 | 0.5727 | 0.108 |
MP | TeH15C5NOF6 | data_[Te4H60C20N4O4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
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 [8.0456]
_cell_length_b [7.2333]
_cell_length_c [22.3859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeH15C5NOF6]
_chemical_formula_sum '[Te4 H60 C20 N4 O4 F24]'
_cell_volume [1302.7516]
_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 0.2527 0.5752 0.6178 1
H H1 4 0.0207 0.0533 0.5749 1
H H2 4 0.0764 0.7233 0.8800 1
H H3 4 0.0939 0.1975 0.3622 1
H H4 4 0.1205 0.7183 0.9583 1
H H5 4 0.1466 0.2030 0.4676 1
H H6 4 0.1830 0.0218 0.3154 1
H H7 4 0.1852 0.6129 0.2492 1
H H8 4 0.2197 0.1386 0.7289 1
H H9 4 0.2834 0.0344 0.5011 1
H H10 4 0.3118 0.2002 0.3458 1
H H11 4 0.3653 0.2125 0.4541 1
H H12 4 0.3758 0.7060 0.8607 1
H H13 4 0.4128 0.7015 0.9395 1
H H14 4 0.4936 0.0138 0.2169 1
H H15 4 0.4971 0.5237 0.8923 1
C C16 4 0.0931 0.6335 0.9189 1
C C17 4 0.2036 0.1122 0.3540 1
C C18 4 0.2049 0.5067 0.2140 1
C C19 4 0.2593 0.1205 0.4618 1
C C20 4 0.3918 0.6166 0.8997 1
N N21 4 0.2366 0.5042 0.9084 1
O O22 4 0.2021 0.5464 0.1609 1
F F23 4 0.0426 0.5865 0.5723 1
F F24 4 0.1233 0.0577 0.1824 1
F F25 4 0.2780 0.1657 0.0845 1
F F26 4 0.3608 0.6662 0.5428 1
F F27 4 0.4900 0.0326 0.2609 1
F F28 4 0.4976 0.5144 0.6539 1
] | 3.589 | 0.175 | 0.5913 | 0.1414 |
MP | TeH3CCl3 | data_[Te4H12C4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5590]
_cell_length_b [6.6874]
_cell_length_c [10.9191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeH3CCl3]
_chemical_formula_sum '[Te4 H12 C4 Cl12]'
_cell_volume [671.4034]
_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 0.3227 0.6029 0.2360 1
H H1 4 0.1560 0.5379 0.9585 1
H H2 4 0.1809 0.1928 0.5557 1
H H3 4 0.3241 0.1009 0.5251 1
C C4 4 0.2337 0.0603 0.5421 1
Cl Cl5 4 0.1535 0.0465 0.7967 1
Cl Cl6 4 0.1615 0.6172 0.6342 1
Cl Cl7 4 0.4974 0.2365 0.8597 1
] | 3.097 | 0.023 | 0.5558 | 0.0295 |
MP | Y(PO3)3 | data_[Y4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0981]
_cell_length_b [9.8022]
_cell_length_c [11.1484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Y(PO3)3]
_chemical_formula_sum '[Y4 P12 O36]'
_cell_volume [775.1596]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.1893 0.2500 0.0195 1
Y Y1 2 0.3255 0.2500 0.5373 1
P P2 4 0.1726 0.0337 0.2842 1
P P3 4 0.2327 0.0104 0.7681 1
P P4 2 0.1857 0.7500 0.3739 1
P P5 2 0.3206 0.7500 0.8961 1
O O6 4 0.0503 0.5500 0.6955 1
O O7 4 0.1739 0.0851 0.8784 1
O O8 4 0.2041 0.6281 0.2778 1
O O9 4 0.2190 0.0892 0.1638 1
O O10 4 0.2695 0.0919 0.3943 1
O O11 4 0.3465 0.6252 0.8035 1
O O12 4 0.3482 0.0854 0.6797 1
O O13 2 0.0073 0.2500 0.5756 1
O O14 2 0.1263 0.7500 0.9448 1
O O15 2 0.3543 0.7500 0.4595 1
O O16 2 0.4889 0.7500 0.9813 1
] | 5.761 | 0.001 | 0.7088 | 0.0024 |
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