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 | Li32Ti13Cr3O48 | data_[Li32Ti13Cr3O48]
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 [P1]
_cell_length_a [5.0812]
_cell_length_b [8.8292]
_cell_length_c [19.6020]
_cell_angle_alpha [81.6286]
_cell_angle_beta [85.3319]
_cell_angle_gamma [89.9663]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li32Ti13Cr3O48]
_chemical_formula_sum '[Li32 Ti13 Cr3 O48]'
_cell_volume [867.0949]
_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 0.0027 0.4992 0.2504 1
Li Li1 1 0.0091 0.8314 0.2498 1
Li Li2 1 0.0111 0.8312 0.7493 1
Li Li3 1 0.1246 0.6230 0.3751 1
Li Li4 1 0.1260 0.6242 0.8751 1
Li Li5 1 0.2405 0.4191 0.4990 1
Li Li6 1 0.2454 0.7510 0.5000 1
Li Li7 1 0.2458 0.4215 0.9992 1
Li Li8 1 0.2486 0.7499 0.0001 1
Li Li9 1 0.2571 0.0789 0.0004 1
Li Li10 1 0.2589 0.0811 0.4997 1
Li Li11 1 0.3735 0.8746 0.6249 1
Li Li12 1 0.3751 0.8750 0.1250 1
Li Li13 1 0.4909 0.6694 0.2499 1
Li Li14 1 0.4936 0.6675 0.7506 1
Li Li15 1 0.4990 0.0005 0.7507 1
Li Li16 1 0.5013 0.0001 0.2498 1
Li Li17 1 0.5046 0.3302 0.2502 1
Li Li18 1 0.5111 0.3313 0.7507 1
Li Li19 1 0.6238 0.1255 0.3748 1
Li Li20 1 0.6255 0.1266 0.8748 1
Li Li21 1 0.7415 0.9186 0.5005 1
Li Li22 1 0.7427 0.9203 0.9997 1
Li Li23 1 0.7490 0.2508 0.9995 1
Li Li24 1 0.7543 0.2499 0.4999 1
Li Li25 1 0.7565 0.5792 0.9997 1
Li Li26 1 0.7593 0.5803 0.5007 1
Li Li27 1 0.8741 0.3764 0.6252 1
Li Li28 1 0.8751 0.3750 0.1250 1
Li Li29 1 0.9900 0.1683 0.7498 1
Li Li30 1 0.9926 0.1695 0.2506 1
Li Li31 1 0.9941 0.5011 0.7496 1
Ti Ti32 1 0.1203 0.9590 0.8745 1
Ti Ti33 1 0.1270 0.9608 0.3737 1
Ti Ti34 1 0.1272 0.2928 0.8734 1
Ti Ti35 1 0.3732 0.5408 0.6267 1
Ti Ti36 1 0.3736 0.2091 0.1250 1
Ti Ti37 1 0.3760 0.5411 0.1250 1
Ti Ti38 1 0.3779 0.2089 0.6252 1
Ti Ti39 1 0.6208 0.7887 0.8768 1
Ti Ti40 1 0.6239 0.4585 0.3760 1
Ti Ti41 1 0.6274 0.7914 0.3755 1
Ti Ti42 1 0.8736 0.7086 0.1251 1
Ti Ti43 1 0.8760 0.0415 0.1250 1
Ti Ti44 1 0.8817 0.0403 0.6233 1
Cr Cr45 1 0.1225 0.2902 0.3751 1
Cr Cr46 1 0.6281 0.4593 0.8751 1
Cr Cr47 1 0.8689 0.7097 0.6248 1
O O48 1 0.0377 0.8936 0.0684 1
O O49 1 0.0401 0.8949 0.5680 1
O O50 1 0.0693 0.5749 0.5682 1
O O51 1 0.0703 0.2147 0.5683 1
O O52 1 0.0714 0.2156 0.0681 1
O O53 1 0.0719 0.5726 0.0672 1
O O54 1 0.1739 0.6797 0.6818 1
O O55 1 0.1780 0.6774 0.1830 1
O O56 1 0.1786 0.0341 0.6818 1
O O57 1 0.1788 0.0346 0.1817 1
O O58 1 0.2123 0.3566 0.1816 1
O O59 1 0.2135 0.3568 0.6821 1
O O60 1 0.2872 0.1441 0.8181 1
O O61 1 0.2902 0.1428 0.3184 1
O O62 1 0.3192 0.4629 0.3191 1
O O63 1 0.3219 0.8235 0.3171 1
O O64 1 0.3229 0.8223 0.8169 1
O O65 1 0.3251 0.4669 0.8190 1
O O66 1 0.4232 0.2834 0.4306 1
O O67 1 0.4278 0.9276 0.4330 1
O O68 1 0.4289 0.9265 0.9328 1
O O69 1 0.4329 0.2879 0.9306 1
O O70 1 0.4597 0.6067 0.9318 1
O O71 1 0.4637 0.6062 0.4321 1
O O72 1 0.5344 0.3941 0.5681 1
O O73 1 0.5376 0.3936 0.0684 1
O O74 1 0.5711 0.7154 0.0683 1
O O75 1 0.5718 0.0724 0.5670 1
O O76 1 0.5720 0.0727 0.0670 1
O O77 1 0.5800 0.7169 0.5689 1
O O78 1 0.6754 0.5337 0.6819 1
O O79 1 0.6769 0.1758 0.6829 1
O O80 1 0.6779 0.1776 0.1828 1
O O81 1 0.6787 0.5343 0.1819 1
O O82 1 0.7125 0.8566 0.1816 1
O O83 1 0.7150 0.8510 0.6811 1
O O84 1 0.7851 0.6427 0.3182 1
O O85 1 0.7861 0.6372 0.8195 1
O O86 1 0.8209 0.9659 0.3183 1
O O87 1 0.8223 0.9637 0.8180 1
O O88 1 0.8239 0.3216 0.8170 1
O O89 1 0.8314 0.3206 0.3181 1
O O90 1 0.9212 0.4293 0.9322 1
O O91 1 0.9253 0.4284 0.4330 1
O O92 1 0.9285 0.7859 0.4316 1
O O93 1 0.9292 0.7842 0.9316 1
O O94 1 0.9634 0.1115 0.4309 1
O O95 1 0.9656 0.1070 0.9316 1
] | 1.459 | 0.007 | 0.388 | 0.0115 |
MP | K3HgN5O11 | data_[K12Hg4N20O44]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.5937]
_cell_length_b [10.8876]
_cell_length_c [9.6629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3HgN5O11]
_chemical_formula_sum '[K12 Hg4 N20 O44]'
_cell_volume [1324.9305]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2024 0.5039 0.9345 1
K K1 4 0.0156 0.2500 0.5994 1
Hg Hg2 4 0.0874 0.2500 0.1877 1
N N3 8 0.0355 0.0031 0.3061 1
N N4 4 0.0327 0.7500 0.0821 1
N N5 4 0.1708 0.7500 0.6551 1
N N6 4 0.2478 0.2500 0.7363 1
O O7 8 0.0149 0.0285 0.1820 1
O O8 8 0.0802 0.0877 0.3753 1
O O9 8 0.2211 0.1489 0.6806 1
O O10 8 0.2235 0.6516 0.6642 1
O O11 4 0.0678 0.2500 0.9299 1
O O12 4 0.0844 0.7500 0.9706 1
O O13 4 0.2020 0.7500 0.3498 1
] | 2.5 | 0.093 | 0.5056 | 0.0879 |
MP | CsBiS2 | data_[Cs4Bi4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1927]
_cell_length_b [9.5948]
_cell_length_c [7.5169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsBiS2]
_chemical_formula_sum '[Cs4 Bi4 S8]'
_cell_volume [575.0648]
_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 0.1325 0.5685 0.7890 1
Bi Bi1 4 0.4111 0.1664 0.8627 1
S S2 4 0.1927 0.2456 0.0398 1
S S3 4 0.3296 0.5913 0.3062 1
] | 1.577 | 0.0 | 0.404 | 0.0 |
MP | Tb3CuSe6 | data_[Tb12Cu4Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1147]
_cell_length_b [7.7798]
_cell_length_c [17.1107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tb3CuSe6]
_chemical_formula_sum '[Tb12 Cu4 Se24]'
_cell_volume [947.0753]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.2318 0.0582 0.5911 1
Tb Tb1 4 0.2388 0.0580 0.9120 1
Tb Tb2 4 0.2657 0.0604 0.2496 1
Cu Cu3 4 0.3937 0.7110 0.9731 1
Se Se4 4 0.0639 0.7493 0.5007 1
Se Se5 4 0.0749 0.7494 0.6774 1
Se Se6 4 0.0782 0.7500 0.3209 1
Se Se7 4 0.3812 0.0967 0.7511 1
Se Se8 4 0.3825 0.0921 0.0812 1
Se Se9 4 0.3904 0.0911 0.4184 1
] | 0.767 | 0.023 | 0.269 | 0.0295 |
MP | CuBi(PSe3)2 | data_[Cu12Bi12P24Se72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.6287]
_cell_length_b [6.6287]
_cell_length_c [86.3180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CuBi(PSe3)2]
_chemical_formula_sum '[Cu12 Bi12 P24 Se72]'
_cell_volume [3284.6202]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 6 0.0000 0.0000 0.0437 1
Cu Cu1 6 0.0000 0.0000 0.1394 1
Bi Bi2 6 0.0000 0.0000 0.2921 1
Bi Bi3 6 0.0000 0.0000 0.4550 1
P P4 6 0.0000 0.0000 0.1962 1
P P5 6 0.0000 0.0000 0.2227 1
P P6 6 0.0000 0.0000 0.3615 1
P P7 6 0.0000 0.0000 0.3879 1
Se Se8 18 0.0053 0.6375 0.7285 1
Se Se9 18 0.0082 0.6271 0.5627 1
Se Se10 18 0.0082 0.3532 0.8541 1
Se Se11 18 0.0090 0.3758 0.6882 1
] | 0.64 | 0.008 | 0.2404 | 0.0128 |
MP | Na3Y(PO4)2 | data_[Na24Y8P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.9693]
_cell_length_b [5.3351]
_cell_length_c [18.6102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Na3Y(PO4)2]
_chemical_formula_sum '[Na24 Y8 P16 O64]'
_cell_volume [1386.9675]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0312 0.4619 0.3880 1
Na Na1 4 0.0479 0.0073 0.1491 1
Na Na2 4 0.1119 0.4996 0.0495 1
Na Na3 4 0.1386 0.0028 0.3278 1
Na Na4 4 0.2029 0.5199 0.2291 1
Na Na5 4 0.2170 0.9913 0.9921 1
Y Y6 4 0.1112 0.0710 0.8043 1
Y Y7 4 0.1385 0.4440 0.5727 1
P P8 4 0.0246 0.9692 0.4812 1
P P9 4 0.0266 0.5196 0.7248 1
P P10 4 0.2227 0.9924 0.6527 1
P P11 4 0.2264 0.5384 0.8961 1
O O12 4 0.0001 0.2278 0.2614 1
O O13 4 0.0020 0.9930 0.3992 1
O O14 4 0.0026 0.4734 0.1440 1
O O15 4 0.0276 0.6980 0.2636 1
O O16 4 0.0408 0.6865 0.5006 1
O O17 4 0.0571 0.9198 0.0270 1
O O18 4 0.1144 0.0463 0.6478 1
O O19 4 0.1186 0.1211 0.4941 1
O O20 4 0.1324 0.3853 0.8847 1
O O21 4 0.1349 0.4646 0.7308 1
O O22 4 0.1917 0.4265 0.3506 1
O O23 4 0.2089 0.8191 0.8743 1
O O24 4 0.2242 0.2075 0.1119 1
O O25 4 0.2464 0.9918 0.2331 1
O O26 4 0.2494 0.5317 0.9781 1
O O27 4 0.2495 0.7375 0.6178 1
] | 4.964 | 0.0 | 0.6713 | 0.0 |
MP | Li2CdSiO4 | data_[Li8Cd4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8882]
_cell_length_b [6.5267]
_cell_length_c [5.1904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2CdSiO4]
_chemical_formula_sum '[Li8 Cd4 Si4 O16]'
_cell_volume [368.8480]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0887 0.5007 0.3278 1
Cd Cd1 4 0.1637 0.7500 0.8279 1
Si Si2 4 0.1570 0.2500 0.8329 1
O O3 8 0.0881 0.0469 0.7090 1
O O4 4 0.1458 0.2500 0.1508 1
O O5 4 0.1941 0.7500 0.2566 1
] | 3.093 | 0.0 | 0.5555 | 0.0 |
MP | RbNiF3 | data_[Rb6Ni6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9318]
_cell_length_b [5.9318]
_cell_length_c [14.5124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [RbNiF3]
_chemical_formula_sum '[Rb6 Ni6 F18]'
_cell_volume [442.2269]
_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 4 0.3333 0.6667 0.4071 1
Rb Rb1 2 0.0000 0.0000 0.2500 1
Ni Ni2 4 0.3333 0.6667 0.6553 1
Ni Ni3 2 0.0000 0.0000 0.0000 1
F F4 12 0.1655 0.3310 0.5801 1
F F5 6 0.0366 0.5183 0.7500 1
] | 4.693 | 0.0 | 0.6573 | 0.0 |
MP | CsPbI3 | data_[Cs1Pb1I3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [6.4141]
_cell_length_b [6.4141]
_cell_length_c [6.4141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsPbI3]
_chemical_formula_sum '[Cs1 Pb1 I3]'
_cell_volume [263.8860]
_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 0.5000 0.5000 0.5000 1
Pb Pb1 1 0.0000 0.0000 0.0000 1
I I2 3 0.0000 0.0000 0.5000 1
] | 1.478 | 0.025 | 0.3906 | 0.0315 |
MP | BiTeO4 | data_[Bi8Te8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.9556]
_cell_length_b [5.6556]
_cell_length_c [10.4519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BiTeO4]
_chemical_formula_sum '[Bi8 Te8 O32]'
_cell_volume [692.2900]
_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
[
Bi Bi0 4 0.0002 0.0408 0.7575 1
Bi Bi1 4 0.2257 0.5447 0.8456 1
Te Te2 4 0.0012 0.4928 0.9967 1
Te Te3 4 0.2720 0.0788 0.6156 1
O O4 4 0.0741 0.2804 0.1582 1
O O5 4 0.1025 0.7410 0.1173 1
O O6 4 0.1034 0.3753 0.9177 1
O O7 4 0.1839 0.0982 0.4085 1
O O8 4 0.3156 0.3959 0.5963 1
O O9 4 0.3925 0.0979 0.0810 1
O O10 4 0.4003 0.2559 0.3810 1
O O11 4 0.4239 0.2169 0.8431 1
] | 2.202 | 0.0 | 0.4766 | 0.0 |
MP | Li4Co5SnO12 | data_[Li8Co10Sn2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1308]
_cell_length_b [8.6591]
_cell_length_c [10.8041]
_cell_angle_alpha [113.4433]
_cell_angle_beta [94.3586]
_cell_angle_gamma [90.1606]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Co5SnO12]
_chemical_formula_sum '[Li8 Co10 Sn2 O24]'
_cell_volume [438.8277]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0376 0.4637 0.2544 1
Li Li1 1 0.0490 0.7965 0.2587 1
Li Li2 1 0.4536 0.0389 0.7447 1
Li Li3 1 0.4641 0.7032 0.7439 1
Li Li4 1 0.5343 0.9501 0.2596 1
Li Li5 1 0.5437 0.2956 0.2559 1
Li Li6 1 0.9533 0.1988 0.7437 1
Li Li7 1 0.9581 0.5433 0.7423 1
Co Co8 1 0.0002 0.6647 0.0004 1
Co Co9 1 0.0007 0.3324 0.9994 1
Co Co10 1 0.2478 0.0813 0.5035 1
Co Co11 1 0.2480 0.4162 0.5002 1
Co Co12 1 0.2511 0.7486 0.4988 1
Co Co13 1 0.5004 0.8369 0.0011 1
Co Co14 1 0.5012 0.1683 0.9999 1
Co Co15 1 0.7421 0.9132 0.4970 1
Co Co16 1 0.7493 0.2532 0.5010 1
Co Co17 1 0.7503 0.5837 0.4987 1
Sn Sn18 1 0.0008 0.0000 0.0004 1
Sn Sn19 1 0.5006 0.5012 0.9994 1
O O20 1 0.0774 0.3071 0.5998 1
O O21 1 0.0972 0.6269 0.5961 1
O O22 1 0.1270 0.9715 0.6068 1
O O23 1 0.1617 0.5513 0.1071 1
O O24 1 0.1789 0.8769 0.1132 1
O O25 1 0.1984 0.2316 0.1074 1
O O26 1 0.3030 0.2698 0.8926 1
O O27 1 0.3254 0.6245 0.8867 1
O O28 1 0.3402 0.9492 0.8919 1
O O29 1 0.3836 0.8580 0.3902 1
O O30 1 0.4019 0.5296 0.4024 1
O O31 1 0.4135 0.2044 0.4048 1
O O32 1 0.5938 0.7954 0.5973 1
O O33 1 0.6261 0.1342 0.6049 1
O O34 1 0.6293 0.4757 0.6046 1
O O35 1 0.6620 0.0567 0.1076 1
O O36 1 0.6786 0.7365 0.1128 1
O O37 1 0.6985 0.3767 0.1066 1
O O38 1 0.8028 0.1239 0.8927 1
O O39 1 0.8250 0.7649 0.8877 1
O O40 1 0.8399 0.4439 0.8917 1
O O41 1 0.8692 0.3703 0.3937 1
O O42 1 0.8720 0.0343 0.3981 1
O O43 1 0.9082 0.6967 0.4003 1
] | 0.164 | 0.072 | 0.0935 | 0.0722 |
MP | Ba4Li2(CdP2)3 | data_[Ba16Li8Cd12P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5170]
_cell_length_b [20.0692]
_cell_length_c [16.9674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba4Li2(CdP2)3]
_chemical_formula_sum '[Ba16 Li8 Cd12 P24]'
_cell_volume [1538.1295]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.0162 0.6223 1
Ba Ba1 8 0.0000 0.1716 0.0684 1
Li Li2 4 0.0000 0.1508 0.7500 1
Li Li3 4 0.0000 0.4370 0.7500 1
Cd Cd4 8 0.0000 0.3495 0.1257 1
Cd Cd5 4 0.0000 0.2961 0.7500 1
P P6 8 0.0000 0.2195 0.6185 1
P P7 8 0.0000 0.4442 0.5112 1
P P8 4 0.0000 0.1203 0.2500 1
P P9 4 0.0000 0.4303 0.2500 1
] | 0.485 | 0.0 | 0.201 | 0.0 |
MP | LiVTeO5 | data_[Li4V4Te4O20]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2210]
_cell_length_b [8.4810]
_cell_length_c [9.6576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiVTeO5]
_chemical_formula_sum '[Li4 V4 Te4 O20]'
_cell_volume [427.6308]
_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 0.0371 0.8786 0.9759 1
V V1 4 0.0427 0.5223 0.8523 1
Te Te2 4 0.0379 0.8173 0.3525 1
O O3 4 0.1552 0.4946 0.6880 1
O O4 4 0.1634 0.9765 0.4696 1
O O5 4 0.1880 0.3244 0.9188 1
O O6 4 0.2145 0.8999 0.1907 1
O O7 4 0.2150 0.6759 0.9107 1
] | 2.791 | 0.003 | 0.5312 | 0.0058 |
MP | CdH8(NO5)2 | data_[Cd8H64N16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [5.8668]
_cell_length_b [25.7453]
_cell_length_c [11.0581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [CdH8(NO5)2]
_chemical_formula_sum '[Cd8 H64 N16 O80]'
_cell_volume [1670.2318]
_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
[
Cd Cd0 8 0.0000 0.0000 0.0104 1
H H1 16 0.0119 0.1907 0.4474 1
H H2 16 0.0241 0.2493 0.9752 1
H H3 16 0.1002 0.2996 0.6382 1
H H4 16 0.1098 0.1663 0.0970 1
N N5 16 0.0808 0.1613 0.7516 1
O O6 16 0.0035 0.2750 0.9094 1
O O7 16 0.0173 0.3773 0.0033 1
O O8 16 0.0598 0.2029 0.1081 1
O O9 16 0.1057 0.3442 0.3099 1
O O10 16 0.1095 0.2033 0.6920 1
] | 3.572 | 0.01 | 0.5901 | 0.0152 |
MP | Na2B5H3O10 | data_[Na16B40H24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2794]
_cell_length_b [6.6252]
_cell_length_c [21.0765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2B5H3O10]
_chemical_formula_sum '[Na16 B40 H24 O80]'
_cell_volume [1571.6196]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0603 0.5043 0.2254 1
Na Na1 4 0.1546 0.5496 0.0424 1
Na Na2 4 0.4382 0.1108 0.2648 1
Na Na3 4 0.4707 0.6501 0.5960 1
B B4 4 0.0423 0.6123 0.6450 1
B B5 4 0.1100 0.1663 0.9462 1
B B6 4 0.1605 0.2155 0.3389 1
B B7 4 0.2026 0.1418 0.1692 1
B B8 4 0.2387 0.6460 0.8268 1
B B9 4 0.2585 0.7124 0.6635 1
B B10 4 0.2962 0.5026 0.3152 1
B B11 4 0.3466 0.0699 0.6492 1
B B12 4 0.4224 0.1859 0.5456 1
B B13 4 0.4512 0.7447 0.8541 1
H H14 4 0.0265 0.7316 0.4314 1
H H15 4 0.0699 0.5791 0.8978 1
H H16 4 0.0941 0.0568 0.0336 1
H H17 4 0.2701 0.5379 0.5097 1
H H18 4 0.3314 0.1764 0.4579 1
H H19 4 0.3616 0.6867 0.4802 1
O O20 4 0.0015 0.0882 0.9244 1
O O21 4 0.0399 0.6240 0.9384 1
O O22 4 0.0485 0.1911 0.8171 1
O O23 4 0.0848 0.0883 0.1663 1
O O24 4 0.1433 0.7392 0.1455 1
O O25 4 0.1481 0.1437 0.0100 1
O O26 4 0.1492 0.5056 0.8231 1
O O27 4 0.1850 0.2337 0.4095 1
O O28 4 0.2090 0.6545 0.3095 1
O O29 4 0.2332 0.1600 0.6673 1
O O30 4 0.2643 0.1958 0.8092 1
O O31 4 0.2910 0.5102 0.6750 1
O O32 4 0.3128 0.6667 0.5171 1
O O33 4 0.3451 0.0743 0.5782 1
O O34 4 0.3495 0.6506 0.1680 1
O O35 4 0.3522 0.5984 0.8469 1
O O36 4 0.4090 0.2107 0.4799 1
O O37 4 0.4144 0.5526 0.3268 1
O O38 4 0.4509 0.1659 0.6794 1
O O39 4 0.4807 0.7191 0.4237 1
] | 5.246 | 0.005 | 0.6852 | 0.0088 |
MP | SrZr7N10 | data_[Sr2Zr14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.6541]
_cell_length_b [6.9026]
_cell_length_c [13.7221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrZr7N10]
_chemical_formula_sum '[Sr2 Zr14 N20]'
_cell_volume [629.8931]
_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 0.1199 0.0555 0.1173 1
Zr Zr1 2 0.1177 0.3989 0.7874 1
Zr Zr2 2 0.3064 0.4098 0.4868 1
Zr Zr3 2 0.4063 0.0479 0.3285 1
Zr Zr4 2 0.5001 0.4171 0.1843 1
Zr Zr5 2 0.5975 0.0393 0.0389 1
Zr Zr6 2 0.6913 0.4031 0.8797 1
Zr Zr7 2 0.8780 0.4164 0.5789 1
N N8 2 0.1716 0.1145 0.7830 1
N N9 2 0.1936 0.4774 0.6338 1
N N10 2 0.3489 0.1167 0.4861 1
N N11 2 0.3957 0.4417 0.3344 1
N N12 2 0.4882 0.1271 0.1804 1
N N13 2 0.5875 0.4459 0.0315 1
N N14 2 0.6324 0.1190 0.8889 1
N N15 2 0.7916 0.4655 0.7316 1
N N16 2 0.8342 0.1342 0.5638 1
N N17 2 0.9968 0.4763 0.9343 1
] | 0.808 | 0.124 | 0.2776 | 0.1093 |
MP | Li2AlCoO4 | data_[Li8Al4Co4O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9743]
_cell_length_b [6.2588]
_cell_length_c [5.0155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2AlCoO4]
_chemical_formula_sum '[Li8 Al4 Co4 O16]'
_cell_volume [344.4967]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0862 0.5007 0.6819 1
Al Al1 4 0.1698 0.7500 0.1731 1
Co Co2 4 0.1622 0.2500 0.1776 1
O O3 8 0.0929 0.5113 0.2762 1
O O4 4 0.1766 0.7500 0.8167 1
O O5 4 0.1779 0.2500 0.8006 1
] | 1.78 | 0.085 | 0.4297 | 0.082 |
MP | CsSc3H6(Se3O10)2 | data_[Cs4Sc12H24Se24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.9804]
_cell_length_b [13.4757]
_cell_length_c [9.7413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsSc3H6(Se3O10)2]
_chemical_formula_sum '[Cs4 Sc12 H24 Se24 O80]'
_cell_volume [2229.0233]
_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 0.2091 0.7500 0.9893 1
Sc Sc1 8 0.1262 0.5002 0.6779 1
Sc Sc2 4 0.0630 0.2500 0.0540 1
H H3 8 0.0238 0.6007 0.0917 1
H H4 8 0.0372 0.5854 0.9315 1
H H5 8 0.1856 0.5380 0.1904 1
Se Se6 8 0.0816 0.0106 0.3317 1
Se Se7 8 0.2150 0.0937 0.9864 1
Se Se8 4 0.0698 0.7500 0.6553 1
Se Se9 4 0.0759 0.2500 0.6763 1
O O10 8 0.0050 0.0248 0.7484 1
O O11 8 0.0285 0.6360 0.0027 1
O O12 8 0.0790 0.5484 0.4862 1
O O13 8 0.1211 0.6526 0.7269 1
O O14 8 0.1334 0.1516 0.6240 1
O O15 8 0.1408 0.1349 0.0939 1
O O16 8 0.1454 0.5763 0.2475 1
O O17 8 0.1659 0.0147 0.8783 1
O O18 8 0.2430 0.5071 0.5972 1
O O19 4 0.0159 0.2500 0.2477 1
O O20 4 0.0936 0.2500 0.8510 1
] | 4.232 | 0.0 | 0.6316 | 0.0 |
MP | Cs4U(Ge2O5)4 | data_[Cs8U2Ge16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5469]
_cell_length_b [12.5464]
_cell_length_c [14.5003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs4U(Ge2O5)4]
_chemical_formula_sum '[Cs8 U2 Ge16 O40]'
_cell_volume [1174.8561]
_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 0.3089 0.5592 0.3219 1
Cs Cs1 4 0.3334 0.5763 0.8336 1
U U2 2 0.0000 0.0000 0.0000 1
Ge Ge3 4 0.0360 0.1083 0.5028 1
Ge Ge4 4 0.2029 0.2292 0.8996 1
Ge Ge5 4 0.2489 0.2227 0.1952 1
Ge Ge6 4 0.3556 0.7351 0.5736 1
O O7 4 0.0650 0.1524 0.3897 1
O O8 4 0.1297 0.1090 0.9305 1
O O9 4 0.1416 0.0953 0.1541 1
O O10 4 0.1427 0.6893 0.9771 1
O O11 4 0.1435 0.2052 0.7635 1
O O12 4 0.1681 0.5056 0.0871 1
O O13 4 0.2607 0.1999 0.5975 1
O O14 4 0.2960 0.6009 0.5753 1
O O15 4 0.4769 0.2497 0.4802 1
O O16 4 0.4777 0.7040 0.2039 1
] | 0.012 | 0.0 | 0.0122 | 0.0 |
MP | Cs3Pr(MoO4)3 | data_[Cs12Pr4Mo12O48]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5572]
_cell_length_b [6.5495]
_cell_length_c [26.5095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3Pr(MoO4)3]
_chemical_formula_sum '[Cs12 Pr4 Mo12 O48]'
_cell_volume [1659.3581]
_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 0.0247 0.2500 0.5922 1
Cs Cs1 4 0.1039 0.2500 0.1799 1
Cs Cs2 4 0.1884 0.2500 0.7590 1
Pr Pr3 4 0.1815 0.7500 0.9593 1
Mo Mo4 4 0.0198 0.7500 0.0997 1
Mo Mo5 4 0.1150 0.2500 0.3255 1
Mo Mo6 4 0.2464 0.7500 0.5243 1
O O7 8 0.0216 0.0248 0.3066 1
O O8 8 0.0853 0.0223 0.9056 1
O O9 8 0.1772 0.5275 0.4924 1
O O10 4 0.0655 0.2500 0.0186 1
O O11 4 0.0962 0.7500 0.1613 1
O O12 4 0.1462 0.2500 0.3934 1
O O13 4 0.1582 0.7500 0.0540 1
O O14 4 0.1985 0.7500 0.5885 1
O O15 4 0.2213 0.7500 0.7923 1
] | 3.75 | 0.0 | 0.602 | 0.0 |
MP | ThSe3 | data_[Th2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8155]
_cell_length_b [4.2624]
_cell_length_c [10.0214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ThSe3]
_chemical_formula_sum '[Th2 Se6]'
_cell_volume [247.0753]
_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
[
Th Th0 2 0.2764 0.7500 0.6528 1
Se Se1 2 0.1098 0.2500 0.8302 1
Se Se2 2 0.2393 0.2500 0.4414 1
Se Se3 2 0.4809 0.7500 0.1786 1
] | 1.273 | 0.0 | 0.3606 | 0.0 |
MP | Na2YPWO8 | data_[Na16Y8P8W8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [6.9718]
_cell_length_b [12.2863]
_cell_length_c [18.3779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [Na2YPWO8]
_chemical_formula_sum '[Na16 Y8 P8 W8 O64]'
_cell_volume [1574.2056]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0104 0.0598 0.8466 1
Y Y1 8 0.2500 0.1771 0.5000 1
P P2 8 0.2500 0.0696 0.0000 1
W W3 8 0.0000 0.2500 0.1772 1
O O4 16 0.0435 0.1307 0.2323 1
O O5 16 0.0762 0.1486 0.9920 1
O O6 16 0.2105 0.2238 0.6200 1
O O7 16 0.2354 0.0059 0.4325 1
] | 4.742 | 0.008 | 0.6599 | 0.0128 |
MP | Cr3P2H40(C8O5)2 | data_[Cr12P8H160C64O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.3183]
_cell_length_b [14.9493]
_cell_length_c [14.9200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0092]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cr3P2H40(C8O5)2]
_chemical_formula_sum '[Cr12 P8 H160 C64 O40]'
_cell_volume [3391.1031]
_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 0.1309 0.1134 0.7246 1
Cr Cr1 4 0.2496 0.5440 0.3422 1
Cr Cr2 4 0.4132 0.5616 0.2192 1
P P3 4 0.0824 0.7475 0.0605 1
P P4 4 0.4320 0.2446 0.5145 1
H H5 4 0.0059 0.6658 0.3771 1
H H6 4 0.0125 0.0684 0.4157 1
H H7 4 0.0215 0.1398 0.9212 1
H H8 4 0.0345 0.7358 0.2036 1
H H9 4 0.0390 0.0859 0.3050 1
H H10 4 0.0440 0.6458 0.9401 1
H H11 4 0.0509 0.5758 0.4460 1
H H12 4 0.0648 0.0876 0.0795 1
H H13 4 0.0663 0.2273 0.9920 1
H H14 4 0.0874 0.1547 0.3942 1
H H15 4 0.1094 0.6488 0.1857 1
H H16 4 0.1275 0.7213 0.9180 1
H H17 4 0.1320 0.5799 0.6760 1
H H18 4 0.1591 0.5554 0.0434 1
H H19 4 0.1799 0.6711 0.7409 1
H H20 4 0.1851 0.5659 0.9316 1
H H21 4 0.1911 0.6469 0.5361 1
H H22 4 0.2348 0.7376 0.6035 1
H H23 4 0.2416 0.6317 0.0187 1
H H24 4 0.2458 0.1891 0.0386 1
H H25 4 0.2479 0.5958 0.6895 1
H H26 4 0.2599 0.1785 0.1579 1
H H27 4 0.2689 0.1220 0.4643 1
H H28 4 0.2823 0.1067 0.3486 1
H H29 4 0.3199 0.1080 0.0915 1
H H30 4 0.3200 0.2366 0.8902 1
H H31 4 0.3420 0.1869 0.6196 1
H H32 4 0.3622 0.0640 0.4338 1
H H33 4 0.3685 0.6263 0.8668 1
H H34 4 0.3803 0.7438 0.8789 1
H H35 4 0.4001 0.6822 0.5569 1
H H36 4 0.4130 0.2048 0.3611 1
H H37 4 0.4159 0.2295 0.1670 1
H H38 4 0.4195 0.1026 0.9759 1
H H39 4 0.4357 0.5703 0.5778 1
H H40 4 0.4479 0.6577 0.0198 1
H H41 4 0.4490 0.6829 0.8131 1
H H42 4 0.4839 0.0990 0.5484 1
H H43 4 0.4882 0.6583 0.6423 1
H H44 4 0.4928 0.6224 0.4378 1
C C45 4 0.0029 0.1246 0.0638 1
C C46 4 0.0099 0.1814 0.9796 1
C C47 4 0.0267 0.1201 0.3674 1
C C48 4 0.0505 0.6847 0.1550 1
C C49 4 0.1070 0.6754 0.9693 1
C C50 4 0.1772 0.6035 0.9933 1
C C51 4 0.1811 0.6881 0.5953 1
C C52 4 0.1843 0.6306 0.6804 1
C C53 4 0.2943 0.1759 0.0975 1
C C54 4 0.3173 0.1201 0.4159 1
C C55 4 0.3663 0.2089 0.4115 1
C C56 4 0.3678 0.2459 0.1082 1
C C57 4 0.4166 0.6811 0.8747 1
C C58 4 0.4581 0.6398 0.5744 1
C C59 4 0.4770 0.1458 0.9955 1
C C60 4 0.4817 0.6628 0.9589 1
O O61 4 0.0283 0.1144 0.7439 1
O O62 4 0.1372 0.1267 0.6172 1
O O63 4 0.1765 0.0018 0.7568 1
O O64 4 0.1866 0.1902 0.7835 1
O O65 4 0.2273 0.6492 0.3480 1
O O66 4 0.2414 0.0028 0.9382 1
O O67 4 0.3565 0.5288 0.3172 1
O O68 4 0.3843 0.0070 0.6365 1
O O69 4 0.3855 0.6636 0.1896 1
O O70 4 0.4820 0.0553 0.2474 1
] | 1.992 | 0.256 | 0.4543 | 0.1866 |
MP | Ca2WN2 | data_[Ca4W2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3222]
_cell_length_b [6.2509]
_cell_length_c [6.5886]
_cell_angle_alpha [89.4231]
_cell_angle_beta [69.0259]
_cell_angle_gamma [64.9383]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2WN2]
_chemical_formula_sum '[Ca4 W2 N4]'
_cell_volume [182.7877]
_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 0.0804 0.5805 0.2211 1
Ca Ca1 2 0.2963 0.7864 0.6655 1
W W2 2 0.4095 0.9332 0.1896 1
N N3 2 0.1784 0.2081 0.3967 1
N N4 2 0.4159 0.3896 0.7722 1
] | 0.292 | 0.033 | 0.142 | 0.0392 |
MP | Li5Mn3Cu(PO4)4 | data_[Li5Mn3Cu1P4O16]
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
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8720]
_cell_length_b [6.2681]
_cell_length_c [10.5784]
_cell_angle_alpha [92.3836]
_cell_angle_beta [91.0896]
_cell_angle_gamma [90.2513]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn3Cu(PO4)4]
_chemical_formula_sum '[Li5 Mn3 Cu1 P4 O16]'
_cell_volume [322.7052]
_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 0.3717 0.5538 0.6430 1
Li Li1 1 0.5266 0.9808 0.4967 1
Li Li2 1 0.6059 0.4753 0.3841 1
Li Li3 1 0.9857 0.5141 0.9795 1
Li Li4 1 0.9932 0.9910 0.9880 1
Mn Mn5 1 0.0553 0.2328 0.2770 1
Mn Mn6 1 0.4773 0.2247 0.7881 1
Mn Mn7 1 0.5283 0.7664 0.2033 1
Cu Cu8 1 0.8943 0.7680 0.7084 1
P P9 1 0.1084 0.7477 0.4029 1
P P10 1 0.4113 0.7444 0.9067 1
P P11 1 0.5974 0.2515 0.0972 1
P P12 1 0.8983 0.2596 0.5933 1
O O13 1 0.2128 0.2643 0.6073 1
O O14 1 0.2169 0.7633 0.5405 1
O O15 1 0.2315 0.5439 0.3337 1
O O16 1 0.2433 0.9408 0.3342 1
O O17 1 0.2749 0.7364 0.0400 1
O O18 1 0.2826 0.2375 0.0973 1
O O19 1 0.2870 0.9443 0.8441 1
O O20 1 0.3046 0.5412 0.8298 1
O O21 1 0.7106 0.4467 0.1810 1
O O22 1 0.7205 0.2621 0.9629 1
O O23 1 0.7270 0.7530 0.9192 1
O O24 1 0.7357 0.0538 0.1598 1
O O25 1 0.7604 0.4584 0.6597 1
O O26 1 0.7628 0.0627 0.6566 1
O O27 1 0.7918 0.7511 0.3899 1
O O28 1 0.8038 0.2432 0.4505 1
] | 1.424 | 0.057 | 0.383 | 0.0602 |
MP | Gd3NCl6 | data_[Gd6N2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1593]
_cell_length_b [8.2086]
_cell_length_c [9.7755]
_cell_angle_alpha [75.3144]
_cell_angle_beta [70.9368]
_cell_angle_gamma [65.2808]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Gd3NCl6]
_chemical_formula_sum '[Gd6 N2 Cl12]'
_cell_volume [488.6258]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.2589 0.5834 0.6262 1
Gd Gd1 2 0.2797 0.5721 0.2202 1
Gd Gd2 2 0.4116 0.9155 0.3124 1
N N3 2 0.4080 0.6329 0.3767 1
Cl Cl4 2 0.1640 0.2602 0.7916 1
Cl Cl5 2 0.1754 0.2820 0.2024 1
Cl Cl6 2 0.2889 0.8982 0.0853 1
Cl Cl7 2 0.3012 0.5834 0.9101 1
Cl Cl8 2 0.4686 0.8227 0.6049 1
Cl Cl9 1 0.0000 0.0000 0.5000 1
Cl Cl10 1 0.0000 0.5000 0.5000 1
] | 1.948 | 0.0 | 0.4493 | 0.0 |
MP | LaTiNbBi2O9 | data_[La4Ti4Nb4Bi8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.4654]
_cell_length_b [25.3818]
_cell_length_c [5.4670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [LaTiNbBi2O9]
_chemical_formula_sum '[La4 Ti4 Nb4 Bi8 O36]'
_cell_volume [758.3933]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.0000 1
La La1 2 0.0000 0.5000 0.5000 1
Ti Ti2 4 0.0035 0.0876 0.5000 1
Nb Nb3 4 0.0012 0.4113 0.0000 1
Bi Bi4 4 0.0018 0.3002 0.5000 1
Bi Bi5 4 0.0134 0.1999 0.0000 1
O O6 8 0.2427 0.7504 0.2503 1
O O7 8 0.2464 0.0734 0.2492 1
O O8 8 0.2490 0.4252 0.2535 1
O O9 4 0.0044 0.6632 0.0000 1
O O10 4 0.0178 0.1593 0.5000 1
O O11 2 0.0000 0.0000 0.5000 1
O O12 2 0.0000 0.5000 0.0000 1
] | 1.724 | 0.04 | 0.4229 | 0.0456 |
MP | RbBO2 | data_[Rb18B18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.3069]
_cell_length_b [13.3069]
_cell_length_c [8.0048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [RbBO2]
_chemical_formula_sum '[Rb18 B18 O36]'
_cell_volume [1227.5325]
_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
[
Rb Rb0 18 0.0000 0.4401 0.7500 1
B B1 18 0.0000 0.1095 0.7500 1
O O2 18 0.0000 0.1047 0.2500 1
O O3 18 0.0000 0.2092 0.7500 1
] | 3.929 | 0.0 | 0.6134 | 0.0 |
MP | Ga2P2H4NO8 | data_[Ga16P16H32N8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5882]
_cell_length_b [13.0383]
_cell_length_c [8.9620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7599]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ga2P2H4NO8]
_chemical_formula_sum '[Ga16 P16 H32 N8 O64]'
_cell_volume [1585.9338]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.0569 0.3798 0.1381 1
Ga Ga1 8 0.1350 0.0409 0.3699 1
P P2 8 0.0731 0.1359 0.0546 1
P P3 8 0.1548 0.4394 0.4558 1
H H4 8 0.1345 0.2190 0.8068 1
H H5 8 0.1375 0.2811 0.6390 1
H H6 8 0.2081 0.3202 0.7851 1
H H7 8 0.2337 0.2042 0.7090 1
N N8 8 0.1785 0.2561 0.7339 1
O O9 8 0.0397 0.1297 0.4368 1
O O10 8 0.0722 0.3685 0.5096 1
O O11 8 0.1012 0.0953 0.8971 1
O O12 8 0.1087 0.2467 0.0697 1
O O13 8 0.1278 0.4462 0.9795 1
O O14 8 0.1288 0.0626 0.1660 1
O O15 8 0.1790 0.4171 0.2916 1
O O16 8 0.2499 0.4088 0.5539 1
] | 3.011 | 0.028 | 0.5491 | 0.0345 |
MP | KNd(SeO4)2 | data_[K4Nd4Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8712]
_cell_length_b [7.4931]
_cell_length_c [11.1616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KNd(SeO4)2]
_chemical_formula_sum '[K4 Nd4 Se8 O32]'
_cell_volume [741.6117]
_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 0.4331 0.1518 0.6626 1
Nd Nd1 4 0.0576 0.6624 0.3477 1
Se Se2 4 0.1919 0.1634 0.3941 1
Se Se3 4 0.2823 0.6621 0.5890 1
O O4 4 0.0906 0.0008 0.3208 1
O O5 4 0.1123 0.5617 0.5595 1
O O6 4 0.1349 0.1825 0.5341 1
O O7 4 0.1430 0.1605 0.8040 1
O O8 4 0.2575 0.6802 0.1936 1
O O9 4 0.3031 0.7470 0.9531 1
O O10 4 0.3750 0.1339 0.3941 1
O O11 4 0.4136 0.5192 0.6310 1
] | 3.443 | 0.0 | 0.5812 | 0.0 |
MP | Ba8(CoO3)7 | data_[Ba64Co56O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [11.6563]
_cell_length_b [17.6293]
_cell_length_c [20.1465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ba8(CoO3)7]
_chemical_formula_sum '[Ba64 Co56 O168]'
_cell_volume [4139.9422]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.0007 0.1336 0.0849 1
Ba Ba1 16 0.0063 0.1226 0.5831 1
Ba Ba2 16 0.0177 0.2538 0.4100 1
Ba Ba3 8 0.0000 0.0000 0.4173 1
Ba Ba4 8 0.0000 0.0000 0.9289 1
Co Co5 16 0.0005 0.2087 0.2496 1
Co Co6 16 0.0005 0.0693 0.2505 1
Co Co7 16 0.0011 0.1494 0.7496 1
Co Co8 8 0.0000 0.0000 0.7508 1
O O9 16 0.0004 0.0841 0.8225 1
O O10 16 0.0012 0.1364 0.3224 1
O O11 16 0.0016 0.2248 0.6763 1
O O12 16 0.1073 0.3648 0.7140 1
O O13 16 0.1083 0.4163 0.2138 1
O O14 16 0.1087 0.2792 0.2859 1
O O15 16 0.1087 0.1375 0.2142 1
O O16 16 0.1094 0.0020 0.2869 1
O O17 16 0.1096 0.2249 0.7856 1
O O18 16 0.1110 0.0832 0.7136 1
O O19 8 0.0000 0.0000 0.1776 1
] | 0.158 | 0.025 | 0.0909 | 0.0315 |
MP | NiH20Se2(NO7)2 | data_[Ni2H40Se4N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3450]
_cell_length_b [14.5020]
_cell_length_c [9.5532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH20Se2(NO7)2]
_chemical_formula_sum '[Ni2 H40 Se4 N4 O28]'
_cell_volume [983.1672]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0289 0.5430 0.8858 1
H H2 4 0.0623 0.2006 0.9916 1
H H3 4 0.0639 0.6244 0.6661 1
H H4 4 0.0702 0.0275 0.6491 1
H H5 4 0.1140 0.1002 0.3592 1
H H6 4 0.1897 0.6684 0.0774 1
H H7 4 0.3050 0.7088 0.7853 1
H H8 4 0.3838 0.0406 0.8240 1
H H9 4 0.4013 0.6575 0.0526 1
H H10 4 0.4037 0.5355 0.2098 1
Se Se11 4 0.2797 0.1789 0.5684 1
N N12 4 0.3103 0.6281 0.1065 1
O O13 4 0.0501 0.1046 0.9071 1
O O14 4 0.0519 0.2344 0.5319 1
O O15 4 0.2474 0.1166 0.3944 1
O O16 4 0.2618 0.5457 0.5095 1
O O17 4 0.2790 0.6288 0.4833 1
O O18 4 0.4325 0.2434 0.0449 1
O O19 4 0.4576 0.0245 0.7562 1
] | 0.468 | 0.694 | 0.1963 | 0.3648 |
MP | NaZnAsO4 | data_[Na12Zn12As12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1030]
_cell_length_b [8.4188]
_cell_length_c [18.3572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaZnAsO4]
_chemical_formula_sum '[Na12 Zn12 As12 O48]'
_cell_volume [1224.1876]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0019 0.5405 0.7452 1
Na Na1 4 0.2975 0.0304 0.0704 1
Na Na2 4 0.3519 0.0372 0.5880 1
Zn Zn3 4 0.0175 0.1669 0.4207 1
Zn Zn4 4 0.3202 0.1705 0.2414 1
Zn Zn5 4 0.3432 0.6631 0.4079 1
As As6 4 0.0283 0.7232 0.9205 1
As As7 4 0.3124 0.7245 0.7327 1
As As8 4 0.3497 0.2293 0.9109 1
O O9 4 0.0944 0.2390 0.0335 1
O O10 4 0.0989 0.2203 0.6869 1
O O11 4 0.1302 0.5436 0.9528 1
O O12 4 0.1329 0.2251 0.8670 1
O O13 4 0.1829 0.6337 0.4500 1
O O14 4 0.2187 0.7454 0.7943 1
O O15 4 0.2291 0.6389 0.1521 1
O O16 4 0.2563 0.5411 0.6849 1
O O17 4 0.4054 0.1283 0.3611 1
O O18 4 0.4198 0.0507 0.8936 1
O O19 4 0.4375 0.2336 0.5168 1
O O20 4 0.4722 0.2425 0.7034 1
] | 3.009 | 0.0 | 0.5489 | 0.0 |
MP | Li2Co4O3F8 | data_[Li2Co4O3F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0544]
_cell_length_b [6.5387]
_cell_length_c [6.8412]
_cell_angle_alpha [108.7649]
_cell_angle_beta [104.1412]
_cell_angle_gamma [96.7408]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Co4O3F8]
_chemical_formula_sum '[Li2 Co4 O3 F8]'
_cell_volume [202.8087]
_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 0.3221 0.8160 0.5948 1
Co Co1 2 0.0985 0.7515 0.0306 1
Co Co2 2 0.3456 0.3768 0.7721 1
O O3 2 0.2618 0.4640 0.0438 1
O O4 1 0.0000 0.0000 0.0000 1
F F5 2 0.0543 0.8010 0.3327 1
F F6 2 0.1948 0.6495 0.7514 1
F F7 2 0.3792 0.2935 0.4992 1
F F8 2 0.4925 0.1097 0.8073 1
] | 0.138 | 0.128 | 0.0822 | 0.112 |
MP | BiB2O4F | data_[Bi3B6O12F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [6.7946]
_cell_length_b [6.7946]
_cell_length_c [6.5252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [BiB2O4F]
_chemical_formula_sum '[Bi3 B6 O12 F3]'
_cell_volume [260.8869]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 3 0.0590 0.7655 0.1182 1
B B1 3 0.0442 0.7290 0.6665 1
B B2 3 0.5471 0.2361 0.1173 1
O O3 3 0.0772 0.1861 0.4690 1
O O4 3 0.3148 0.1780 0.1852 1
O O5 3 0.4643 0.4433 0.4765 1
O O6 3 0.5741 0.2978 0.9008 1
F F7 3 0.2358 0.4748 0.2093 1
] | 4.192 | 0.001 | 0.6293 | 0.0024 |
MP | Tb2MgSe4 | data_[Tb8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.6025]
_cell_length_b [8.6025]
_cell_length_c [8.9575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Tb2MgSe4]
_chemical_formula_sum '[Tb8 Mg4 Se16]'
_cell_volume [662.8798]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.1318 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
Se Se2 16 0.0671 0.1958 0.3110 1
] | 1.879 | 0.078 | 0.4415 | 0.0768 |
MP | Ca(ReO5)2 | data_[Ca8Re16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [19.6004]
_cell_length_b [7.1656]
_cell_length_c [14.2536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ca(ReO5)2]
_chemical_formula_sum '[Ca8 Re16 O80]'
_cell_volume [1822.8508]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0269 0.3715 0.6434 1
Ca Ca1 4 0.3100 0.3696 0.0376 1
Re Re2 4 0.0927 0.3912 0.4057 1
Re Re3 4 0.2417 0.3910 0.2719 1
Re Re4 4 0.3419 0.1507 0.6641 1
Re Re5 4 0.4921 0.3535 0.5082 1
O O6 4 0.0362 0.4553 0.8081 1
O O7 4 0.0597 0.3770 0.5031 1
O O8 4 0.0806 0.8613 0.5095 1
O O9 4 0.0895 0.1719 0.3536 1
O O10 4 0.1134 0.0971 0.7022 1
O O11 4 0.1471 0.4615 0.2198 1
O O12 4 0.1857 0.4750 0.4581 1
O O13 4 0.2176 0.1221 0.9463 1
O O14 4 0.2501 0.1696 0.3239 1
O O15 4 0.2530 0.1456 0.6623 1
O O16 4 0.2751 0.3893 0.1748 1
O O17 4 0.2945 0.4510 0.8696 1
O O18 4 0.3418 0.3147 0.5724 1
O O19 4 0.3666 0.0760 0.1316 1
O O20 4 0.3865 0.1385 0.9835 1
O O21 4 0.4045 0.2240 0.7852 1
O O22 4 0.4292 0.2898 0.3856 1
O O23 4 0.4445 0.3603 0.1841 1
O O24 4 0.4682 0.4218 0.0452 1
O O25 4 0.4914 0.1811 0.5956 1
] | 0.561 | 0.194 | 0.221 | 0.1526 |
MP | Te4N5F21 | data_[Te8N10F42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [14.4455]
_cell_length_b [14.4455]
_cell_length_c [6.1840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Te4N5F21]
_chemical_formula_sum '[Te8 N10 F42]'
_cell_volume [1290.4406]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 8 0.0079 0.7020 0.0453 1
N N1 8 0.1608 0.1785 0.5011 1
N N2 2 0.0000 0.0000 0.5000 1
F F3 8 0.0050 0.8007 0.2359 1
F F4 8 0.0180 0.3841 0.2812 1
F F5 8 0.0340 0.7852 0.8116 1
F F6 8 0.1230 0.2859 0.9965 1
F F7 8 0.1376 0.6842 0.1081 1
F F8 2 0.0000 0.0000 0.0000 1
] | 0.49 | 1.139 | 0.2023 | 0.4891 |
MP | La(Mo4O7)2 | data_[La6Mo48O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.2794]
_cell_length_b [8.3007]
_cell_length_c [28.8633]
_cell_angle_alpha [90.8397]
_cell_angle_beta [90.9272]
_cell_angle_gamma [97.7234]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La(Mo4O7)2]
_chemical_formula_sum '[La6 Mo48 O84]'
_cell_volume [1965.0910]
_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
[
La La0 1 0.0592 0.8804 0.6702 1
La La1 1 0.0829 0.9037 0.0064 1
La La2 1 0.1171 0.9474 0.3353 1
La La3 1 0.5721 0.5882 0.8168 1
La La4 1 0.5733 0.5851 0.1517 1
La La5 1 0.5842 0.5727 0.4855 1
Mo Mo6 1 0.0382 0.7981 0.4537 1
Mo Mo7 1 0.0398 0.7959 0.1212 1
Mo Mo8 1 0.0517 0.7920 0.7875 1
Mo Mo9 1 0.0793 0.5788 0.8767 1
Mo Mo10 1 0.0810 0.5747 0.5434 1
Mo Mo11 1 0.0810 0.5742 0.2101 1
Mo Mo12 1 0.1703 0.1864 0.7898 1
Mo Mo13 1 0.1746 0.1886 0.4569 1
Mo Mo14 1 0.1753 0.1878 0.1232 1
Mo Mo15 1 0.1940 0.9596 0.5457 1
Mo Mo16 1 0.1945 0.9575 0.2121 1
Mo Mo17 1 0.1958 0.9607 0.8796 1
Mo Mo18 1 0.2899 0.5612 0.3798 1
Mo Mo19 1 0.2939 0.5602 0.0475 1
Mo Mo20 1 0.2961 0.5608 0.7121 1
Mo Mo21 1 0.3036 0.3259 0.9574 1
Mo Mo22 1 0.3045 0.3271 0.2893 1
Mo Mo23 1 0.3046 0.3251 0.6228 1
Mo Mo24 1 0.4442 0.7035 0.2832 1
Mo Mo25 1 0.4450 0.7032 0.6160 1
Mo Mo26 1 0.4471 0.7033 0.9496 1
Mo Mo27 1 0.5272 0.2980 0.3846 1
Mo Mo28 1 0.5295 0.2953 0.0511 1
Mo Mo29 1 0.5326 0.2841 0.7202 1
Mo Mo30 1 0.5605 0.0900 0.5330 1
Mo Mo31 1 0.5607 0.0940 0.8661 1
Mo Mo32 1 0.5619 0.0882 0.1995 1
Mo Mo33 1 0.5775 0.0740 0.6337 1
Mo Mo34 1 0.5811 0.0785 0.9666 1
Mo Mo35 1 0.5823 0.0789 0.3003 1
Mo Mo36 1 0.6712 0.6965 0.3740 1
Mo Mo37 1 0.6724 0.6890 0.7079 1
Mo Mo38 1 0.6728 0.6846 0.0416 1
Mo Mo39 1 0.7081 0.4609 0.2845 1
Mo Mo40 1 0.7089 0.4645 0.6177 1
Mo Mo41 1 0.7125 0.4642 0.9515 1
Mo Mo42 1 0.7779 0.0536 0.4470 1
Mo Mo43 1 0.7800 0.0504 0.1123 1
Mo Mo44 1 0.7887 0.0492 0.7825 1
Mo Mo45 1 0.8197 0.8345 0.8805 1
Mo Mo46 1 0.8207 0.8343 0.5476 1
Mo Mo47 1 0.8226 0.8317 0.2149 1
Mo Mo48 1 0.9191 0.4178 0.3805 1
Mo Mo49 1 0.9222 0.4176 0.0459 1
Mo Mo50 1 0.9227 0.4178 0.7114 1
Mo Mo51 1 0.9444 0.2101 0.2142 1
Mo Mo52 1 0.9446 0.2122 0.5470 1
Mo Mo53 1 0.9450 0.2122 0.8789 1
O O54 1 0.0361 0.7934 0.9184 1
O O55 1 0.0365 0.7918 0.5863 1
O O56 1 0.0389 0.7910 0.2528 1
O O57 1 0.0732 0.5903 0.4130 1
O O58 1 0.0754 0.5936 0.0790 1
O O59 1 0.0890 0.5933 0.7485 1
O O60 1 0.0975 0.3491 0.5039 1
O O61 1 0.0995 0.3506 0.8390 1
O O62 1 0.1024 0.3480 0.1703 1
O O63 1 0.1262 0.1507 0.5903 1
O O64 1 0.1265 0.1446 0.2591 1
O O65 1 0.1269 0.1533 0.9221 1
O O66 1 0.1423 0.3913 0.3445 1
O O67 1 0.1438 0.3937 0.0108 1
O O68 1 0.1487 0.3933 0.6764 1
O O69 1 0.1665 0.9712 0.7507 1
O O70 1 0.1705 0.9857 0.0812 1
O O71 1 0.1719 0.9897 0.4150 1
O O72 1 0.2183 0.7557 0.5030 1
O O73 1 0.2205 0.7530 0.1700 1
O O74 1 0.2253 0.7562 0.8353 1
O O75 1 0.2686 0.7390 0.3358 1
O O76 1 0.2690 0.7388 0.6679 1
O O77 1 0.2749 0.7359 0.0003 1
O O78 1 0.2846 0.5396 0.9170 1
O O79 1 0.2914 0.5259 0.2460 1
O O80 1 0.2916 0.5245 0.5793 1
O O81 1 0.3375 0.1211 0.8342 1
O O82 1 0.3378 0.1204 0.5010 1
O O83 1 0.3387 0.1171 0.1671 1
O O84 1 0.3436 0.3708 0.4273 1
O O85 1 0.3448 0.3691 0.0936 1
O O86 1 0.3519 0.3658 0.7590 1
O O87 1 0.3708 0.1400 0.3361 1
O O88 1 0.3740 0.1424 0.0021 1
O O89 1 0.3879 0.1402 0.6680 1
O O90 1 0.4158 0.9318 0.2510 1
O O91 1 0.4173 0.9307 0.5834 1
O O92 1 0.4173 0.9303 0.9168 1
O O93 1 0.4695 0.6923 0.7517 1
O O94 1 0.4701 0.6899 0.0857 1
O O95 1 0.4820 0.6819 0.4176 1
O O96 1 0.5281 0.2733 0.2540 1
O O97 1 0.5281 0.2776 0.9206 1
O O98 1 0.5320 0.2698 0.5879 1
O O99 1 0.5867 0.0937 0.7461 1
O O100 1 0.5920 0.0929 0.4134 1
O O101 1 0.5938 0.0883 0.0796 1
O O102 1 0.6090 0.8450 0.9903 1
O O103 1 0.6162 0.8524 0.3283 1
O O104 1 0.6165 0.8642 0.6591 1
O O105 1 0.6359 0.6495 0.9064 1
O O106 1 0.6382 0.6447 0.2389 1
O O107 1 0.6397 0.6453 0.5712 1
O O108 1 0.6405 0.8862 0.8301 1
O O109 1 0.6483 0.8880 0.1622 1
O O110 1 0.6495 0.8914 0.4955 1
O O111 1 0.7031 0.4768 0.7492 1
O O112 1 0.7094 0.4812 0.4162 1
O O113 1 0.7116 0.4764 0.0837 1
O O114 1 0.7196 0.2774 0.6704 1
O O115 1 0.7321 0.2793 0.3380 1
O O116 1 0.7346 0.2788 0.0038 1
O O117 1 0.7523 0.2300 0.4990 1
O O118 1 0.7529 0.2344 0.8327 1
O O119 1 0.7589 0.2197 0.1653 1
O O120 1 0.7594 0.0548 0.5823 1
O O121 1 0.7612 0.0495 0.2484 1
O O122 1 0.7669 0.0548 0.9139 1
O O123 1 0.8472 0.8622 0.4069 1
O O124 1 0.8491 0.6043 0.3378 1
O O125 1 0.8536 0.8610 0.0727 1
O O126 1 0.8563 0.8467 0.7422 1
O O127 1 0.8641 0.6208 0.6668 1
O O128 1 0.8673 0.6105 0.0021 1
O O129 1 0.8773 0.6514 0.5011 1
O O130 1 0.8779 0.6492 0.1679 1
O O131 1 0.8803 0.6591 0.8312 1
O O132 1 0.9124 0.4076 0.2483 1
O O133 1 0.9137 0.4099 0.5824 1
O O134 1 0.9174 0.4166 0.9156 1
O O135 1 0.9580 0.2203 0.4165 1
O O136 1 0.9595 0.2203 0.0822 1
O O137 1 0.9696 0.2166 0.7514 1
] | 0.463 | 0.234 | 0.1949 | 0.1749 |
MP | Mg2HgBi | data_[Mg4Hg2Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.9888]
_cell_length_b [12.1971]
_cell_length_c [17.2377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2HgBi]
_chemical_formula_sum '[Mg4 Hg2 Bi2]'
_cell_volume [2310.4076]
_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 4 0.2499 0.5000 0.5000 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.0000 0.5000 0.5000 1
] | 0.098 | 1.084 | 0.0634 | 0.4756 |
MP | ZrTi(PbO3)2 | data_[Zr1Ti1Pb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.0276]
_cell_length_b [4.0276]
_cell_length_c [8.7616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [ZrTi(PbO3)2]
_chemical_formula_sum '[Zr1 Ti1 Pb2 O6]'
_cell_volume [142.1247]
_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
[
Zr Zr0 1 0.5000 0.5000 0.7639 1
Ti Ti1 1 0.5000 0.5000 0.2681 1
Pb Pb2 1 0.0000 0.0000 0.0063 1
Pb Pb3 1 0.0000 0.0000 0.4732 1
O O4 2 0.0000 0.5000 0.3005 1
O O5 2 0.0000 0.5000 0.8257 1
O O6 1 0.5000 0.5000 0.0669 1
O O7 1 0.5000 0.5000 0.5378 1
] | 1.754 | 0.036 | 0.4266 | 0.042 |
MP | Li4V3Co(PO4)4 | data_[Li4V3Co1P4O16]
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
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7477]
_cell_length_b [6.0594]
_cell_length_c [10.4380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4V3Co(PO4)4]
_chemical_formula_sum '[Li4 V3 Co1 P4 O16]'
_cell_volume [300.2793]
_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 0.0014 0.2517 0.0021 1
Li Li1 2 0.5000 0.2501 0.4992 1
V V2 1 0.4851 0.5000 0.7749 1
V V3 1 0.5171 0.0000 0.2252 1
V V4 1 0.9832 0.0000 0.7239 1
Co Co5 1 0.0119 0.5000 0.2749 1
P P6 1 0.0818 0.0000 0.4065 1
P P7 1 0.4145 0.0000 0.9076 1
P P8 1 0.5886 0.5000 0.0945 1
P P9 1 0.9155 0.5000 0.5906 1
O O10 2 0.2166 0.2039 0.3354 1
O O11 2 0.2776 0.2035 0.8379 1
O O12 2 0.7273 0.2961 0.1650 1
O O13 2 0.7777 0.2972 0.6610 1
O O14 1 0.2064 0.0000 0.5438 1
O O15 1 0.2383 0.5000 0.5965 1
O O16 1 0.2659 0.5000 0.0984 1
O O17 1 0.2937 0.0000 0.0460 1
O O18 1 0.7072 0.5000 0.9561 1
O O19 1 0.7370 0.0000 0.9037 1
O O20 1 0.7582 0.0000 0.4040 1
O O21 1 0.7946 0.5000 0.4522 1
] | 0.617 | 0.047 | 0.2349 | 0.0518 |
MP | LiMoP2O7 | data_[Li2Mo2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.7137]
_cell_length_b [8.4779]
_cell_length_c [4.5964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1338]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiMoP2O7]
_chemical_formula_sum '[Li2 Mo2 P4 O14]'
_cell_volume [254.7731]
_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 0.7493 0.0000 1
Mo Mo1 2 0.0000 0.1233 0.0000 1
P P2 4 0.2057 0.4600 0.4118 1
O O3 4 0.1350 0.9412 0.2900 1
O O4 4 0.1745 0.3020 0.2544 1
O O5 4 0.2455 0.5971 0.2109 1
O O6 2 0.0000 0.5218 0.5000 1
] | 4.17 | 0.028 | 0.628 | 0.0345 |
MP | CNO2 | data_[C32N32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7648]
_cell_length_b [8.8059]
_cell_length_c [13.9006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CNO2]
_chemical_formula_sum '[C32 N32 O64]'
_cell_volume [1547.1913]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0051 0.0212 0.3068 1
C C1 8 0.0066 0.2738 0.3069 1
C C2 8 0.0818 0.1488 0.1967 1
C C3 8 0.0934 0.1461 0.3104 1
N N4 8 0.0088 0.4152 0.3674 1
N N5 8 0.0176 0.1196 0.8677 1
N N6 8 0.1738 0.1463 0.1404 1
N N7 8 0.1971 0.1477 0.3759 1
O O8 8 0.0328 0.1275 0.5638 1
O O9 8 0.0615 0.4937 0.6615 1
O O10 8 0.0772 0.4246 0.4382 1
O O11 8 0.0808 0.2118 0.8427 1
O O12 8 0.1712 0.2337 0.0716 1
O O13 8 0.2060 0.0631 0.4465 1
O O14 8 0.2378 0.2628 0.6483 1
O O15 8 0.2424 0.0533 0.1702 1
] | 2.916 | 1.091 | 0.5415 | 0.4773 |
MP | AgB(CN)4 | data_[Ag1B1C4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [5.7900]
_cell_length_b [5.7900]
_cell_length_c [5.7900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [AgB(CN)4]
_chemical_formula_sum '[Ag1 B1 C4 N4]'
_cell_volume [194.1059]
_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
[
Ag Ag0 1 0.5000 0.5000 0.5000 1
B B1 1 0.0000 0.0000 0.0000 1
C C2 4 0.1583 0.1583 0.8417 1
N N3 4 0.2743 0.2743 0.7257 1
] | 4.28 | 0.439 | 0.6344 | 0.2713 |
MP | LiHS | data_[Li4H4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [6.1747]
_cell_length_b [5.6324]
_cell_length_c [5.5236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [LiHS]
_chemical_formula_sum '[Li4 H4 S4]'
_cell_volume [192.1015]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5016 1
H H1 4 0.2500 0.4253 0.5586 1
S S2 4 0.2500 0.2619 0.7369 1
] | 3.778 | 0.0 | 0.6038 | 0.0 |
MP | UPO5 | data_[U4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5242]
_cell_length_b [8.9111]
_cell_length_c [9.3524]
_cell_angle_alpha [101.8973]
_cell_angle_beta [103.1159]
_cell_angle_gamma [97.8531]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [UPO5]
_chemical_formula_sum '[U4 P4 O20]'
_cell_volume [430.5421]
_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
[
U U0 2 0.3381 0.8033 0.5528 1
U U1 2 0.3529 0.2972 0.0487 1
P P2 2 0.0922 0.5153 0.7634 1
P P3 2 0.2803 0.9218 0.1785 1
O O4 2 0.0032 0.1423 0.8957 1
O O5 2 0.0244 0.6230 0.3704 1
O O6 2 0.1134 0.9115 0.6142 1
O O7 2 0.1170 0.4125 0.1752 1
O O8 2 0.2767 0.6444 0.7303 1
O O9 2 0.2771 0.4713 0.8964 1
O O10 2 0.3561 0.9310 0.3498 1
O O11 2 0.3615 0.0936 0.1698 1
O O12 2 0.4296 0.3061 0.4957 1
O O13 2 0.4316 0.8156 0.0940 1
] | 0.019 | 0.009 | 0.0176 | 0.014 |
MP | Sr2V3BiO11 | data_[Sr4V6Bi2O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0947]
_cell_length_b [7.1298]
_cell_length_c [10.3786]
_cell_angle_alpha [99.2305]
_cell_angle_beta [95.9340]
_cell_angle_gamma [92.8981]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr2V3BiO11]
_chemical_formula_sum '[Sr4 V6 Bi2 O22]'
_cell_volume [514.2025]
_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 0.3404 0.3884 0.6368 1
Sr Sr1 2 0.3501 0.7486 0.0206 1
V V2 2 0.1328 0.4274 0.2648 1
V V3 2 0.1595 0.2357 0.9619 1
V V4 2 0.3595 0.8888 0.6645 1
Bi Bi5 2 0.1507 0.9286 0.3596 1
O O6 2 0.0087 0.6056 0.3453 1
O O7 2 0.0285 0.3402 0.0957 1
O O8 2 0.0294 0.8788 0.1492 1
O O9 2 0.1674 0.0259 0.6046 1
O O10 2 0.1741 0.2563 0.3651 1
O O11 2 0.2999 0.3974 0.9024 1
O O12 2 0.3000 0.7378 0.7678 1
O O13 2 0.3188 0.0866 0.0118 1
O O14 2 0.3386 0.5392 0.2385 1
O O15 2 0.4193 0.7467 0.5257 1
O O16 2 0.4575 0.9404 0.2651 1
] | 2.781 | 0.001 | 0.5303 | 0.0024 |
MP | Re3Te4Cl5 | data_[Re24Te32Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [20.3319]
_cell_length_b [16.0034]
_cell_length_c [9.4325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Re3Te4Cl5]
_chemical_formula_sum '[Re24 Te32 Cl40]'
_cell_volume [3069.1430]
_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
[
Re Re0 4 0.1308 0.7050 0.7264 1
Re Re1 4 0.1331 0.8629 0.6232 1
Re Re2 4 0.1587 0.7328 0.4512 1
Re Re3 4 0.2285 0.8094 0.8008 1
Re Re4 4 0.2446 0.3370 0.0275 1
Re Re5 4 0.2471 0.1810 0.1264 1
Te Te6 4 0.0348 0.7544 0.5462 1
Te Te7 4 0.0382 0.9770 0.6119 1
Te Te8 4 0.0585 0.6021 0.8893 1
Te Te9 4 0.1069 0.8349 0.9023 1
Te Te10 4 0.1574 0.5727 0.5546 1
Te Te11 4 0.1628 0.8913 0.3471 1
Te Te12 4 0.2288 0.6495 0.9012 1
Te Te13 4 0.2310 0.9687 0.6976 1
Cl Cl14 4 0.0117 0.4774 0.2359 1
Cl Cl15 4 0.0307 0.3188 0.4847 1
Cl Cl16 4 0.0518 0.0738 0.8079 1
Cl Cl17 4 0.0719 0.0835 0.4457 1
Cl Cl18 4 0.1233 0.6821 0.2231 1
Cl Cl19 4 0.1581 0.2835 0.1964 1
Cl Cl20 4 0.1587 0.4078 0.9058 1
Cl Cl21 4 0.1641 0.0777 0.1094 1
Cl Cl22 4 0.2202 0.3536 0.5150 1
Cl Cl23 4 0.2242 0.2133 0.8682 1
] | 1.269 | 0.0 | 0.36 | 0.0 |
MP | Na6Fe2P4HO17 | data_[Na12Fe4P8H2O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2809]
_cell_length_b [9.3810]
_cell_length_c [15.1317]
_cell_angle_alpha [80.3438]
_cell_angle_beta [81.4090]
_cell_angle_gamma [79.1593]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na6Fe2P4HO17]
_chemical_formula_sum '[Na12 Fe4 P8 H2 O34]'
_cell_volume [720.4294]
_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 0.0001 0.0001 0.0002 1
Na Na1 1 0.1199 0.1594 0.5063 1
Na Na2 1 0.1207 0.6236 0.1328 1
Na Na3 1 0.2996 0.3629 0.0203 1
Na Na4 1 0.3935 0.4997 0.7301 1
Na Na5 1 0.4350 0.8644 0.3547 1
Na Na6 1 0.4911 0.5236 0.5090 1
Na Na7 1 0.5652 0.1374 0.6441 1
Na Na8 1 0.6048 0.4993 0.2726 1
Na Na9 1 0.7004 0.6366 0.9802 1
Na Na10 1 0.8789 0.8435 0.4926 1
Na Na11 1 0.8793 0.3761 0.8676 1
Fe Fe12 1 0.0405 0.0306 0.7729 1
Fe Fe13 1 0.1901 0.2920 0.2694 1
Fe Fe14 1 0.8099 0.7078 0.7309 1
Fe Fe15 1 0.9587 0.9699 0.2272 1
P P16 1 0.0008 0.3711 0.6462 1
P P17 1 0.2268 0.7006 0.8769 1
P P18 1 0.3259 0.8307 0.6094 1
P P19 1 0.4719 0.1746 0.8709 1
P P20 1 0.5277 0.8252 0.1293 1
P P21 1 0.6739 0.1695 0.3907 1
P P22 1 0.7731 0.2997 0.1232 1
P P23 1 0.9982 0.6293 0.3541 1
H H24 1 0.0013 0.4997 0.4994 1
H H25 1 0.5010 0.9990 0.0003 1
O O26 1 0.0216 0.6349 0.8376 1
O O27 1 0.0696 0.7844 0.3191 1
O O28 1 0.1154 0.5827 0.4466 1
O O29 1 0.1294 0.5225 0.2852 1
O O30 1 0.1378 0.7184 0.6463 1
O O31 1 0.1453 0.8691 0.8712 1
O O32 1 0.2124 0.0799 0.2609 1
O O33 1 0.2254 0.8692 0.1369 1
O O34 1 0.2357 0.6302 0.9761 1
O O35 1 0.2690 0.9615 0.6649 1
O O36 1 0.2947 0.3676 0.6278 1
O O37 1 0.2984 0.8882 0.5097 1
O O38 1 0.3560 0.1165 0.7979 1
O O39 1 0.3639 0.1095 0.9688 1
O O40 1 0.3909 0.3412 0.8635 1
O O41 1 0.3923 0.2515 0.3791 1
O O42 1 0.4992 0.6635 0.8214 1
O O43 1 0.5006 0.3368 0.1786 1
O O44 1 0.6076 0.7470 0.6202 1
O O45 1 0.6091 0.6587 0.1365 1
O O46 1 0.6355 0.8906 0.0311 1
O O47 1 0.6446 0.8834 0.2019 1
O O48 1 0.7022 0.1103 0.4901 1
O O49 1 0.7041 0.6341 0.3734 1
O O50 1 0.7316 0.0381 0.3351 1
O O51 1 0.7643 0.3700 0.0238 1
O O52 1 0.7745 0.1308 0.8631 1
O O53 1 0.7877 0.9198 0.7391 1
O O54 1 0.8545 0.1311 0.1288 1
O O55 1 0.8633 0.2805 0.3532 1
O O56 1 0.8682 0.4778 0.7153 1
O O57 1 0.8832 0.4173 0.5540 1
O O58 1 0.9313 0.2155 0.6813 1
O O59 1 0.9787 0.3651 0.1623 1
] | 0.333 | 0.022 | 0.1557 | 0.0285 |
MP | ZnH24C6(N7O6)2 | data_[Zn4H96C24N56O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.4290]
_cell_length_b [18.3760]
_cell_length_c [7.5174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH24C6(N7O6)2]
_chemical_formula_sum '[Zn4 H96 C24 N56 O48]'
_cell_volume [2265.5984]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.1790 0.2500 1
H H1 8 0.0260 0.3686 0.9249 1
H H2 8 0.0461 0.4263 0.5422 1
H H3 8 0.0530 0.2237 0.9156 1
H H4 8 0.0557 0.0187 0.1523 1
H H5 8 0.1271 0.3885 0.3804 1
H H6 8 0.1299 0.1941 0.8259 1
H H7 8 0.1347 0.2950 0.3376 1
H H8 8 0.1590 0.0027 0.7779 1
H H9 8 0.1666 0.1539 0.5137 1
H H10 8 0.2201 0.0997 0.7040 1
H H11 8 0.2420 0.3703 0.7326 1
H H12 8 0.2471 0.3512 0.9617 1
C C13 8 0.0576 0.3198 0.4780 1
C C14 8 0.0980 0.0772 0.5796 1
C C15 8 0.1535 0.1814 0.1117 1
N N16 8 0.0291 0.3743 0.5584 1
N N17 8 0.1032 0.0176 0.6866 1
N N18 8 0.1104 0.2045 0.9370 1
N N19 8 0.1177 0.3356 0.4087 1
N N20 8 0.1605 0.4725 0.0191 1
N N21 8 0.1652 0.1214 0.6234 1
N N22 8 0.2303 0.1571 0.1451 1
O O23 8 0.0306 0.2550 0.4761 1
O O24 8 0.0321 0.0929 0.4478 1
O O25 8 0.0947 0.4952 0.9002 1
O O26 8 0.1252 0.1849 0.2485 1
O O27 8 0.1671 0.4061 0.0719 1
O O28 8 0.2203 0.4843 0.5867 1
] | 3.401 | 0.203 | 0.5783 | 0.1577 |
MP | LiMoPO5 | data_[Li8Mo8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.1289]
_cell_length_b [6.5370]
_cell_length_c [10.8064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiMoPO5]
_chemical_formula_sum '[Li8 Mo8 P8 O40]'
_cell_volume [927.4368]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0910 0.9311 0.0537 1
Li Li1 4 0.2320 0.2661 0.7677 1
Mo Mo2 4 0.1323 0.0232 0.5134 1
Mo Mo3 4 0.2285 0.2728 0.2485 1
P P4 4 0.0184 0.8412 0.7727 1
P P5 4 0.1893 0.5279 0.5064 1
O O6 4 0.0061 0.9411 0.9036 1
O O7 4 0.0216 0.0095 0.6694 1
O O8 4 0.0733 0.3030 0.2482 1
O O9 4 0.1173 0.7103 0.5040 1
O O10 4 0.1173 0.7140 0.7712 1
O O11 4 0.1277 0.3372 0.5394 1
O O12 4 0.2129 0.0223 0.3605 1
O O13 4 0.2215 0.0505 0.1035 1
O O14 4 0.2402 0.0121 0.6397 1
O O15 4 0.2451 0.5107 0.3798 1
] | 1.249 | 0.056 | 0.3568 | 0.0594 |
MP | Rb3MgNb5O15 | data_[Rb12Mg4Nb20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.6393]
_cell_length_b [11.7157]
_cell_length_c [19.6581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Rb3MgNb5O15]
_chemical_formula_sum '[Rb12 Mg4 Nb20 O60]'
_cell_volume [1529.0844]
_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 0.2037 0.5814 0.9476 1
Rb Rb1 4 0.2087 0.9262 0.9416 1
Rb Rb2 4 0.2092 0.2429 0.9435 1
Mg Mg3 4 0.1954 0.9165 0.2853 1
Nb Nb4 4 0.1884 0.2498 0.2795 1
Nb Nb5 4 0.1886 0.5836 0.2792 1
Nb Nb6 4 0.2301 0.5834 0.6350 1
Nb Nb7 4 0.2378 0.2480 0.6429 1
Nb Nb8 4 0.2379 0.9187 0.6433 1
O O9 4 0.0219 0.9171 0.3692 1
O O10 4 0.0321 0.0830 0.8241 1
O O11 4 0.0406 0.5807 0.3651 1
O O12 4 0.0406 0.2525 0.3657 1
O O13 4 0.0587 0.4162 0.8198 1
O O14 4 0.0588 0.7506 0.8200 1
O O15 4 0.1435 0.7460 0.2578 1
O O16 4 0.1437 0.0874 0.2582 1
O O17 4 0.1489 0.4167 0.2607 1
O O18 4 0.1591 0.5824 0.5451 1
O O19 4 0.1676 0.9165 0.5547 1
O O20 4 0.1678 0.2509 0.5540 1
O O21 4 0.2370 0.0835 0.6684 1
O O22 4 0.2468 0.4125 0.6715 1
O O23 4 0.2470 0.7540 0.6717 1
] | 2.007 | 0.023 | 0.4559 | 0.0295 |
MP | CoH8(IO5)2 | data_[Co2H16I4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7717]
_cell_length_b [6.0609]
_cell_length_c [8.6393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4516]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH8(IO5)2]
_chemical_formula_sum '[Co2 H16 I4 O20]'
_cell_volume [451.6853]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.5000 0.0000 0.0000 1
H H1 4 0.2032 0.7050 0.9898 1
H H2 4 0.2279 0.5722 0.2753 1
H H3 4 0.3453 0.5159 0.7307 1
H H4 4 0.4865 0.1131 0.6988 1
I I5 4 0.1794 0.2139 0.4498 1
O O6 4 0.1537 0.5854 0.0440 1
O O7 4 0.1685 0.1133 0.2490 1
O O8 4 0.2539 0.5457 0.3903 1
O O9 4 0.3894 0.1953 0.5247 1
O O10 4 0.4351 0.5976 0.7029 1
] | 2.794 | 0.052 | 0.5314 | 0.056 |
MP | Tm3TaO7 | data_[Tm12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.4747]
_cell_length_b [7.3076]
_cell_length_c [7.4287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tm3TaO7]
_chemical_formula_sum '[Tm12 Ta4 O28]'
_cell_volume [568.6251]
_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
[
Tm Tm0 8 0.2308 0.2833 0.2500 1
Tm Tm1 4 0.0000 0.0000 0.0000 1
Ta Ta2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1306 0.3058 0.5367 1
O O4 8 0.1332 0.0198 0.2500 1
O O5 4 0.0000 0.4140 0.2500 1
] | 3.499 | 0.042 | 0.5851 | 0.0474 |
MP | Li3FeF6 | data_[Li3Fe1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [4.9717]
_cell_length_b [4.9717]
_cell_length_c [4.9363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Li3FeF6]
_chemical_formula_sum '[Li3 Fe1 F6]'
_cell_volume [105.6663]
_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 0.3333 0.6667 0.5000 1
Li Li1 1 0.0000 0.0000 0.5000 1
Fe Fe2 1 0.0000 0.0000 0.0000 1
F F3 6 0.0000 0.3066 0.2579 1
] | 3.837 | 0.088 | 0.6076 | 0.0842 |
MP | AsS4N3 | data_[As4S16N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8881]
_cell_length_b [12.1474]
_cell_length_c [9.9095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AsS4N3]
_chemical_formula_sum '[As4 S16 N12]'
_cell_volume [829.1485]
_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 2 0.2080 0.7500 0.0562 1
As As1 2 0.2918 0.2500 0.5667 1
S S2 4 0.0999 0.5247 0.5844 1
S S3 4 0.4032 0.0247 0.0885 1
S S4 2 0.1040 0.2500 0.8515 1
S S5 2 0.1866 0.7500 0.6341 1
S S6 2 0.3161 0.2500 0.1403 1
S S7 2 0.3957 0.7500 0.3412 1
N N8 4 0.0342 0.6472 0.6237 1
N N9 4 0.4681 0.1472 0.1276 1
N N10 2 0.1053 0.2500 0.6868 1
N N11 2 0.3946 0.7500 0.1764 1
] | 0.098 | 0.66 | 0.0634 | 0.3535 |
MP | Rb3YO3 | data_[Rb12Y4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7803]
_cell_length_b [12.4958]
_cell_length_c [7.3033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0728]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3YO3]
_chemical_formula_sum '[Rb12 Y4 O12]'
_cell_volume [701.1520]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2050 0.5000 1
Rb Rb1 4 0.0000 0.2605 0.0000 1
Rb Rb2 4 0.1369 0.5000 0.3571 1
Y Y3 4 0.1783 0.0000 0.1498 1
O O4 8 0.1911 0.3606 0.7307 1
O O5 4 0.1029 0.0000 0.8437 1
] | 2.057 | 0.021 | 0.4614 | 0.0275 |
MP | K2GdNb5O15 | data_[K4Gd2Nb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.7610]
_cell_length_b [12.7610]
_cell_length_c [3.9606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [K2GdNb5O15]
_chemical_formula_sum '[K4 Gd2 Nb10 O30]'
_cell_volume [644.9575]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1698 0.3302 0.5000 1
Gd Gd1 2 0.0000 0.0000 0.5000 1
Nb Nb2 8 0.0766 0.7877 0.0000 1
Nb Nb3 2 0.0000 0.5000 0.0000 1
O O4 8 0.0008 0.3423 0.0000 1
O O5 8 0.0580 0.1310 0.0000 1
O O6 8 0.0787 0.8129 0.5000 1
O O7 4 0.2175 0.7175 0.0000 1
O O8 2 0.0000 0.5000 0.5000 1
] | 1.877 | 0.266 | 0.4412 | 0.1917 |
MP | KBaV3Cd2O11 | data_[K4Ba4V12Cd8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6070]
_cell_length_b [7.1096]
_cell_length_c [18.0918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9841]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KBaV3Cd2O11]
_chemical_formula_sum '[K4 Ba4 V12 Cd8 O44]'
_cell_volume [1169.6571]
_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 0.4770 0.5600 0.3469 1
Ba Ba1 4 0.2786 0.5420 0.9624 1
V V2 4 0.1563 0.1570 0.6374 1
V V3 4 0.2359 0.0388 0.9374 1
V V4 4 0.3224 0.0294 0.2780 1
Cd Cd5 4 0.0286 0.7262 0.2434 1
Cd Cd6 4 0.1127 0.6694 0.5771 1
O O7 4 0.0481 0.0788 0.6773 1
O O8 4 0.0682 0.1578 0.0685 1
O O9 4 0.0793 0.1932 0.8956 1
O O10 4 0.1597 0.0259 0.2807 1
O O11 4 0.1813 0.5197 0.0814 1
O O12 4 0.2257 0.6233 0.3609 1
O O13 4 0.2631 0.5975 0.5242 1
O O14 4 0.3143 0.6532 0.7139 1
O O15 4 0.3300 0.2468 0.7279 1
O O16 4 0.3841 0.1816 0.9716 1
O O17 4 0.4634 0.5056 0.8802 1
] | 3.066 | 0.0 | 0.5534 | 0.0 |
MP | TaAgP4O13 | data_[Ta4Ag4P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2082]
_cell_length_b [8.4129]
_cell_length_c [18.0507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [TaAgP4O13]
_chemical_formula_sum '[Ta4 Ag4 P16 O52]'
_cell_volume [1094.6289]
_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 0.2385 0.2738 0.7109 1
Ag Ag1 4 0.2057 0.7228 0.4849 1
P P2 4 0.0731 0.3180 0.4248 1
P P3 4 0.0790 0.8889 0.9269 1
P P4 4 0.0966 0.3462 0.1716 1
P P5 4 0.0972 0.8950 0.6665 1
O O6 4 0.0060 0.7782 0.9936 1
O O7 4 0.0349 0.3322 0.6400 1
O O8 4 0.0667 0.3445 0.0904 1
O O9 4 0.0746 0.7971 0.2811 1
O O10 4 0.0778 0.0611 0.9423 1
O O11 4 0.0806 0.3323 0.7939 1
O O12 4 0.0900 0.7776 0.1265 1
O O13 4 0.0927 0.8998 0.5848 1
O O14 4 0.1421 0.0557 0.7056 1
O O15 4 0.1611 0.4751 0.4172 1
O O16 4 0.1639 0.5073 0.2046 1
O O17 4 0.2127 0.1713 0.4129 1
O O18 4 0.2478 0.2216 0.2012 1
] | 2.143 | 0.0 | 0.4705 | 0.0 |
MP | Zr(MoO4)2 | data_[Zr2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.0033]
_cell_length_b [7.4364]
_cell_length_c [9.3340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Zr(MoO4)2]
_chemical_formula_sum '[Zr2 Mo4 O16]'
_cell_volume [416.6996]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.7379 0.0007 1
Mo Mo1 2 0.0000 0.0453 0.6774 1
Mo Mo2 2 0.0000 0.5764 0.4003 1
O O3 4 0.2441 0.4451 0.4487 1
O O4 4 0.2451 0.9174 0.0743 1
O O5 2 0.0000 0.2216 0.7968 1
O O6 2 0.0000 0.6199 0.2100 1
O O7 2 0.0000 0.7783 0.4937 1
O O8 2 0.0000 0.8464 0.7955 1
] | 3.132 | 0.001 | 0.5585 | 0.0024 |
MP | Na2Cd(GeS3)2 | data_[Na8Cd4Ge8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.4450]
_cell_length_b [12.8773]
_cell_length_c [11.7450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na2Cd(GeS3)2]
_chemical_formula_sum '[Na8 Cd4 Ge8 S24]'
_cell_volume [1111.9970]
_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 0.0689 0.4886 0.5135 1
Na Na1 4 0.4663 0.2992 0.3803 1
Cd Cd2 4 0.4014 0.2489 0.7207 1
Ge Ge3 4 0.0270 0.1378 0.4986 1
Ge Ge4 4 0.2113 0.0245 0.2462 1
S S5 4 0.1801 0.0002 0.4353 1
S S6 4 0.1967 0.2791 0.5263 1
S S7 4 0.2176 0.1863 0.1927 1
S S8 4 0.2671 0.3431 0.8819 1
S S9 4 0.4567 0.4334 0.1635 1
S S10 4 0.4708 0.0546 0.7375 1
] | 2.239 | 0.0 | 0.4804 | 0.0 |
MP | Li3MnPCO7 | data_[Li6Mn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.7109]
_cell_length_b [8.3300]
_cell_length_c [5.2807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li3MnPCO7]
_chemical_formula_sum '[Li6 Mn2 P2 C2 O14]'
_cell_volume [295.2000]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2253 0.2830 0.9002 1
Li Li1 2 0.0000 0.0801 0.4665 1
Mn Mn2 2 0.0000 0.6740 0.9767 1
P P3 2 0.0000 0.4090 0.5326 1
C C4 2 0.0000 0.9899 0.9913 1
O O5 4 0.1839 0.3000 0.4811 1
O O6 2 0.0000 0.1441 0.9968 1
O O7 2 0.0000 0.4467 0.8230 1
O O8 2 0.0000 0.5707 0.3844 1
O O9 2 0.0000 0.9077 0.2016 1
O O10 2 0.0000 0.9149 0.7753 1
] | 3.814 | 0.085 | 0.6061 | 0.082 |
MP | KGaPO4F | data_[K8Ga8P8O32F8]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.9152]
_cell_length_b [6.3815]
_cell_length_c [10.5950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KGaPO4F]
_chemical_formula_sum '[K8 Ga8 P8 O32 F8]'
_cell_volume [873.2239]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1043 0.6953 0.0716 1
K K1 4 0.1203 0.2754 0.8152 1
Ga Ga2 4 0.1118 0.9947 0.5141 1
Ga Ga3 4 0.2461 0.2521 0.2633 1
P P4 4 0.0002 0.8288 0.7648 1
P P5 4 0.1831 0.5007 0.5157 1
O O6 4 0.0114 0.0302 0.3840 1
O O7 4 0.0145 0.9839 0.6527 1
O O8 4 0.0957 0.3122 0.2442 1
O O9 4 0.0982 0.6915 0.7827 1
O O10 4 0.1134 0.3085 0.5451 1
O O11 4 0.1136 0.6919 0.4872 1
O O12 4 0.2431 0.9518 0.9027 1
O O13 4 0.2437 0.0419 0.1307 1
F F14 4 0.2275 0.9821 0.6430 1
F F15 4 0.2292 0.0258 0.3924 1
] | 4.231 | 0.0 | 0.6316 | 0.0 |
MP | Li2Sn3(P2O7)2 | data_[Li4Sn6P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0035]
_cell_length_b [7.2978]
_cell_length_c [16.3241]
_cell_angle_alpha [82.8304]
_cell_angle_beta [84.6660]
_cell_angle_gamma [68.5687]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Sn3(P2O7)2]
_chemical_formula_sum '[Li4 Sn6 P8 O28]'
_cell_volume [659.6696]
_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 0.1200 0.1575 0.9933 1
Li Li1 2 0.3019 0.6753 0.1004 1
Sn Sn2 2 0.0969 0.6121 0.8227 1
Sn Sn3 2 0.1402 0.2796 0.5812 1
Sn Sn4 2 0.2704 0.9727 0.3263 1
P P5 2 0.1688 0.0814 0.8097 1
P P6 2 0.2638 0.8009 0.5431 1
P P7 2 0.3860 0.4473 0.3238 1
P P8 2 0.4541 0.7668 0.9326 1
O O9 2 0.0119 0.9561 0.8018 1
O O10 2 0.0436 0.2397 0.8700 1
O O11 2 0.1132 0.6771 0.5320 1
O O12 2 0.1258 0.9661 0.6009 1
O O13 2 0.2145 0.6559 0.3462 1
O O14 2 0.2477 0.3292 0.2964 1
O O15 2 0.2587 0.1608 0.7277 1
O O16 2 0.2708 0.8644 0.0013 1
O O17 2 0.2846 0.2888 0.0489 1
O O18 2 0.3604 0.8863 0.4633 1
O O19 2 0.4012 0.5893 0.9066 1
O O20 2 0.4135 0.9315 0.8523 1
O O21 2 0.4138 0.5267 0.7348 1
O O22 2 0.4936 0.3380 0.4123 1
] | 3.083 | 0.059 | 0.5547 | 0.0618 |
MP | SmH8(NO5)3 | data_[Sm2H16N6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8061]
_cell_length_b [8.8266]
_cell_length_c [12.0301]
_cell_angle_alpha [111.2986]
_cell_angle_beta [91.1133]
_cell_angle_gamma [110.4189]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmH8(NO5)3]
_chemical_formula_sum '[Sm2 H16 N6 O30]'
_cell_volume [622.1350]
_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
[
Sm Sm0 2 0.2051 0.5987 0.2759 1
H H1 2 0.2136 0.4807 0.9927 1
H H2 2 0.2153 0.4837 0.4964 1
H H3 2 0.2951 0.1575 0.6501 1
H H4 2 0.3358 0.2939 0.1310 1
H H5 2 0.3578 0.3166 0.2717 1
H H6 2 0.3610 0.3625 0.7276 1
H H7 2 0.4247 0.6511 0.0641 1
H H8 2 0.4490 0.6338 0.5153 1
N N9 2 0.0699 0.8234 0.1735 1
N N10 2 0.0911 0.8322 0.4995 1
N N11 2 0.1781 0.7342 0.8150 1
O O12 2 0.0125 0.9088 0.1257 1
O O13 2 0.0381 0.9272 0.5892 1
O O14 2 0.0432 0.3191 0.5735 1
O O15 2 0.0571 0.3316 0.8377 1
O O16 2 0.0820 0.6615 0.8844 1
O O17 2 0.0932 0.6567 0.7025 1
O O18 2 0.2536 0.8833 0.2339 1
O O19 2 0.2785 0.8819 0.4768 1
O O20 2 0.3018 0.5567 0.0732 1
O O21 2 0.3117 0.5478 0.4548 1
O O22 2 0.3419 0.8674 0.8535 1
O O23 2 0.3454 0.2188 0.9779 1
O O24 2 0.3589 0.2622 0.3848 1
O O25 2 0.3658 0.3804 0.2163 1
O O26 2 0.4149 0.2683 0.6952 1
] | 0.477 | 0.159 | 0.1988 | 0.1317 |
MP | Cs2TlHCl5 | data_[Cs8Tl4H4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.6604]
_cell_length_b [11.2092]
_cell_length_c [7.5712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2TlHCl5]
_chemical_formula_sum '[Cs8 Tl4 H4 Cl20]'
_cell_volume [1244.1774]
_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 0.1372 0.0026 0.8159 1
Tl Tl1 4 0.1216 0.2500 0.2894 1
H H2 4 0.0315 0.2500 0.4525 1
Cl Cl3 8 0.1078 0.0136 0.3103 1
Cl Cl4 4 0.0029 0.7500 0.9644 1
Cl Cl5 4 0.2293 0.2500 0.5697 1
Cl Cl6 4 0.2494 0.7500 0.5766 1
] | 0.433 | 0.276 | 0.1863 | 0.1968 |
MP | Hg3BI2(OF2)2 | data_[Hg12B4I8O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6666]
_cell_length_b [13.4428]
_cell_length_c [12.7065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg3BI2(OF2)2]
_chemical_formula_sum '[Hg12 B4 I8 O8 F16]'
_cell_volume [1079.4431]
_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
[
Hg Hg0 4 0.0219 0.6751 0.0407 1
Hg Hg1 4 0.2277 0.1905 0.2664 1
Hg Hg2 4 0.4453 0.1914 0.0695 1
B B3 4 0.1454 0.6036 0.7615 1
I I4 4 0.3075 0.6395 0.5070 1
I I5 4 0.3421 0.5518 0.1866 1
O O6 4 0.1950 0.2135 0.0959 1
O O7 4 0.2632 0.1762 0.4362 1
F F8 4 0.0586 0.1234 0.7650 1
F F9 4 0.1292 0.5318 0.6752 1
F F10 4 0.2225 0.6956 0.7401 1
F F11 4 0.2841 0.5748 0.8874 1
] | 0.226 | 0.046 | 0.1182 | 0.0509 |
MP | Li5V2Ni3O10 | data_[Li5V2Ni3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0980]
_cell_length_b [5.1114]
_cell_length_c [7.7690]
_cell_angle_alpha [71.1462]
_cell_angle_beta [71.6071]
_cell_angle_gamma [79.5260]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5V2Ni3O10]
_chemical_formula_sum '[Li5 V2 Ni3 O10]'
_cell_volume [181.0750]
_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 0.2143 0.4947 0.6026 1
Li Li1 1 0.4031 0.4925 0.2018 1
Li Li2 1 0.4987 0.0033 0.4989 1
Li Li3 1 0.5968 0.5065 0.7987 1
Li Li4 1 0.7895 0.4977 0.3995 1
V V5 1 0.1005 0.9824 0.3093 1
V V6 1 0.8973 0.0132 0.6977 1
Ni Ni7 1 0.3039 0.9982 0.8983 1
Ni Ni8 1 0.6968 0.0060 0.1000 1
Ni Ni9 1 0.9986 0.4999 0.9993 1
O O10 1 0.0490 0.7673 0.1602 1
O O11 1 0.1369 0.2188 0.4501 1
O O12 1 0.2191 0.7642 0.7515 1
O O13 1 0.3265 0.2322 0.0711 1
O O14 1 0.4213 0.7705 0.3413 1
O O15 1 0.5785 0.2316 0.6562 1
O O16 1 0.6644 0.7646 0.9380 1
O O17 1 0.7826 0.2367 0.2467 1
O O18 1 0.8710 0.7791 0.5325 1
O O19 1 0.9510 0.2405 0.8462 1
] | 1.328 | 0.071 | 0.3689 | 0.0714 |
MP | V3O5 | data_[V12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.1787]
_cell_length_b [5.1957]
_cell_length_c [7.1090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1854]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [V3O5]
_chemical_formula_sum '[V12 O20]'
_cell_volume [348.1283]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1286 0.4984 0.2184 1
V V1 4 0.3698 0.0030 0.2777 1
V V2 4 0.4972 0.4941 0.0013 1
O O3 4 0.0762 0.3492 0.4398 1
O O4 4 0.1983 0.1431 0.1655 1
O O5 4 0.3131 0.3383 0.8372 1
O O6 4 0.4187 0.1529 0.5555 1
O O7 4 0.4981 0.3012 0.2546 1
] | 0.977 | 0.01 | 0.3107 | 0.0152 |
MP | Ti3Cu2Te(PO4)6 | data_[Ti9Cu6Te3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7432]
_cell_length_b [8.7432]
_cell_length_c [21.4989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3Cu2Te(PO4)6]
_chemical_formula_sum '[Ti9 Cu6 Te3 P18 O72]'
_cell_volume [1423.2640]
_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
[
Ti Ti0 3 0.0000 0.0000 0.1419 1
Ti Ti1 3 0.0000 0.0000 0.3573 1
Ti Ti2 3 0.0000 0.0000 0.6421 1
Cu Cu3 3 0.0000 0.0000 0.0043 1
Cu Cu4 3 0.0000 0.0000 0.5002 1
Te Te5 3 0.0000 0.0000 0.8572 1
P P6 9 0.0014 0.2975 0.7476 1
P P7 9 0.0081 0.7189 0.2508 1
O O8 9 0.0066 0.8165 0.1908 1
O O9 9 0.0086 0.1905 0.6916 1
O O10 9 0.0105 0.8227 0.3085 1
O O11 9 0.0131 0.1834 0.4140 1
O O12 9 0.0273 0.8270 0.9239 1
O O13 9 0.1294 0.4537 0.4761 1
O O14 9 0.1696 0.4831 0.7469 1
O O15 9 0.1743 0.6976 0.2487 1
] | 0.529 | 0.045 | 0.2128 | 0.0501 |
MP | LaSc3(BO3)4 | data_[La4Sc12B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.8095]
_cell_length_b [9.9394]
_cell_length_c [12.1872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LaSc3(BO3)4]
_chemical_formula_sum '[La4 Sc12 B16 O48]'
_cell_volume [911.3993]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2155 0.0357 0.2558 1
Sc Sc1 4 0.1579 0.2518 0.9798 1
Sc Sc2 4 0.2108 0.4248 0.7558 1
Sc Sc3 4 0.2544 0.2487 0.5303 1
B B4 4 0.0067 0.3038 0.2798 1
B B5 4 0.4098 0.3066 0.2316 1
B B6 4 0.4533 0.0266 0.0055 1
B B7 4 0.4608 0.4768 0.0049 1
O O8 4 0.0120 0.4415 0.2668 1
O O9 4 0.0413 0.2745 0.7994 1
O O10 4 0.0974 0.4049 0.5741 1
O O11 4 0.1088 0.0886 0.5720 1
O O12 4 0.1361 0.2330 0.3574 1
O O13 4 0.2744 0.2428 0.1525 1
O O14 4 0.3069 0.0937 0.9383 1
O O15 4 0.3179 0.4061 0.9371 1
O O16 4 0.3657 0.2673 0.7109 1
O O17 4 0.4162 0.4442 0.2483 1
O O18 4 0.4518 0.1131 0.4988 1
O O19 4 0.4594 0.3834 0.5102 1
] | 4.305 | 0.0 | 0.6359 | 0.0 |
MP | Zn3Si3(WO6)2 | data_[Zn24Si24W16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.1373]
_cell_length_b [12.1373]
_cell_length_c [12.1373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Zn3Si3(WO6)2]
_chemical_formula_sum '[Zn24 Si24 W16 O96]'
_cell_volume [1788.0107]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 24 0.0000 0.2500 0.1250 1
Si Si1 24 0.0000 0.2500 0.3750 1
W W2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0361 0.9434 0.8371 1
] | 0.798 | 0.227 | 0.2755 | 0.1711 |
MP | NdCrO4 | data_[Nd4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.4366]
_cell_length_b [7.4366]
_cell_length_c [6.4461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NdCrO4]
_chemical_formula_sum '[Nd4 Cr4 O16]'
_cell_volume [356.4896]
_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 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1803 0.3312 1
] | 0.296 | 0.0 | 0.1434 | 0.0 |
MP | Li3Cr10Fe5O24 | data_[Li6Cr20Fe10O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3757]
_cell_length_b [5.9907]
_cell_length_c [14.6645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3Cr10Fe5O24]
_chemical_formula_sum '[Li6 Cr20 Fe10 O48]'
_cell_volume [911.5137]
_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 0.0003 0.0000 0.7509 1
Li Li1 2 0.1662 0.5000 0.4165 1
Li Li2 2 0.3324 0.0000 0.0831 1
Cr Cr3 4 0.0850 0.2557 0.2065 1
Cr Cr4 4 0.2522 0.2441 0.8746 1
Cr Cr5 4 0.4190 0.2562 0.5408 1
Cr Cr6 2 0.1628 0.0000 0.5410 1
Cr Cr7 2 0.3292 0.5000 0.2065 1
Cr Cr8 2 0.3339 0.0000 0.7119 1
Cr Cr9 2 0.4999 0.5000 0.3778 1
Fe Fe10 2 0.1656 0.5000 0.0457 1
Fe Fe11 2 0.1675 0.5000 0.6674 1
Fe Fe12 2 0.3335 0.0000 0.3328 1
Fe Fe13 2 0.4941 0.0000 0.8742 1
Fe Fe14 2 0.4992 0.5000 0.9997 1
O O15 4 0.0747 0.2238 0.4626 1
O O16 4 0.0889 0.2624 0.9555 1
O O17 4 0.2419 0.2729 0.1289 1
O O18 4 0.2553 0.2350 0.6233 1
O O19 4 0.4083 0.2275 0.7961 1
O O20 4 0.4214 0.2647 0.2884 1
O O21 2 0.0004 0.0000 0.6124 1
O O22 2 0.0142 0.5000 0.1291 1
O O23 2 0.1570 0.0000 0.2885 1
O O24 2 0.1665 0.5000 0.2775 1
O O25 2 0.1682 0.5000 0.7994 1
O O26 2 0.1851 0.0000 0.7966 1
O O27 2 0.3236 0.5000 0.9554 1
O O28 2 0.3324 0.0000 0.9475 1
O O29 2 0.3335 0.0000 0.4654 1
O O30 2 0.3506 0.5000 0.4625 1
O O31 2 0.4909 0.0000 0.6229 1
O O32 2 0.4996 0.5000 0.1319 1
] | 1.412 | 0.012 | 0.3813 | 0.0176 |
MP | SiH8C4F3 | data_[Si2H16C8F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8784]
_cell_length_b [10.2720]
_cell_length_c [6.8937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [SiH8C4F3]
_chemical_formula_sum '[Si2 H16 C8 F6]'
_cell_volume [474.9201]
_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
[
Si Si0 2 0.1984 0.2494 0.7787 1
H H1 2 0.1043 0.7631 0.5175 1
H H2 2 0.1703 0.6719 0.3114 1
H H3 2 0.2533 0.4895 0.7687 1
H H4 2 0.2538 0.0116 0.7695 1
H H5 2 0.3334 0.4071 0.5729 1
H H6 2 0.3335 0.0934 0.5738 1
H H7 2 0.4840 0.4023 0.8182 1
H H8 2 0.4874 0.0970 0.8200 1
C C9 2 0.0609 0.7329 0.3612 1
C C10 2 0.1986 0.2501 0.0623 1
C C11 2 0.3290 0.4018 0.7315 1
C C12 2 0.3330 0.0980 0.7334 1
F F13 2 0.1054 0.1428 0.1217 1
F F14 2 0.1060 0.3574 0.1227 1
F F15 2 0.3905 0.2500 0.1795 1
] | 1.976 | 0.439 | 0.4525 | 0.2713 |
MP | Na3MnPCO7 | data_[Na6Mn2P2C2O14]
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
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2065]
_cell_length_b [6.8255]
_cell_length_c [9.0934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3MnPCO7]
_chemical_formula_sum '[Na6 Mn2 P2 C2 O14]'
_cell_volume [323.1493]
_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 0.2500 0.0023 0.7429 1
Na Na1 2 0.2397 0.7500 0.0855 1
Mn Mn2 2 0.2194 0.2500 0.3614 1
P P3 2 0.2993 0.7500 0.4129 1
C C4 2 0.2589 0.2500 0.0608 1
O O5 4 0.2152 0.5671 0.3221 1
O O6 2 0.0305 0.2500 0.1193 1
O O7 2 0.1821 0.7500 0.5700 1
O O8 2 0.2873 0.2500 0.9193 1
O O9 2 0.4012 0.2500 0.5714 1
O O10 2 0.4588 0.2500 0.1470 1
] | 2.079 | 0.0 | 0.4637 | 0.0 |
MP | SmTl(PSe3)2 | data_[Sm2Tl2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.9120]
_cell_length_b [7.7559]
_cell_length_c [10.3551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [SmTl(PSe3)2]
_chemical_formula_sum '[Sm2 Tl2 P4 Se12]'
_cell_volume [555.0403]
_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
[
Sm Sm0 2 0.2865 0.9978 0.4976 1
Tl Tl1 2 0.1877 0.2165 0.9935 1
P P2 2 0.1884 0.5068 0.3229 1
P P3 2 0.3081 0.7242 0.2018 1
Se Se4 2 0.0885 0.9110 0.7569 1
Se Se5 2 0.0970 0.9313 0.2304 1
Se Se6 2 0.1364 0.6266 0.5165 1
Se Se7 2 0.3438 0.6325 0.0069 1
Se Se8 2 0.4235 0.3091 0.3254 1
Se Se9 2 0.4321 0.3060 0.6782 1
] | 1.582 | 0.0 | 0.4047 | 0.0 |
MP | Ca10Ag(PO4)7 | data_[Ca60Ag6P42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.5470]
_cell_length_b [10.5470]
_cell_length_c [37.6729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ca10Ag(PO4)7]
_chemical_formula_sum '[Ca60 Ag6 P42 O168]'
_cell_volume [3629.2190]
_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
[
Ca Ca0 18 0.0478 0.5125 0.6038 1
Ca Ca1 18 0.1897 0.4009 0.3436 1
Ca Ca2 18 0.1909 0.3928 0.2374 1
Ca Ca3 6 0.0000 0.0000 0.0015 1
Ag Ag4 6 0.0000 0.0000 0.3223 1
P P5 18 0.0151 0.4894 0.8038 1
P P6 18 0.1596 0.3573 0.0360 1
P P7 6 0.0000 0.0000 0.2352 1
O O8 18 0.0082 0.2799 0.3896 1
O O9 18 0.0232 0.2331 0.6204 1
O O10 18 0.0355 0.5283 0.3446 1
O O11 18 0.0678 0.6854 0.2916 1
O O12 18 0.0891 0.1875 0.0412 1
O O13 18 0.1104 0.4284 0.5502 1
O O14 18 0.1440 0.0070 0.2482 1
O O15 18 0.1584 0.4021 0.9965 1
O O16 18 0.1838 0.0865 0.4598 1
O O17 6 0.0000 0.0000 0.1938 1
] | 3.742 | 0.0 | 0.6014 | 0.0 |
MP | PtC8(NCl3)2 | data_[Pt4C32N8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
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 [Fm-3m]
_cell_length_a [10.8518]
_cell_length_b [10.8518]
_cell_length_c [10.8518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PtC8(NCl3)2]
_chemical_formula_sum '[Pt4 C32 N8 Cl24]'
_cell_volume [1277.9285]
_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
[
Pt Pt0 4 0.0000 0.0000 0.0000 1
C C1 32 0.1732 0.1732 0.6732 1
N N2 8 0.2500 0.2500 0.2500 1
Cl Cl3 24 0.0000 0.0000 0.2151 1
] | 0.045 | 2.347 | 0.0347 | 0.7083 |
MP | Ga2Ge4Pb3O14 | data_[Ga2Ge4Pb3O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.5416]
_cell_length_b [8.5416]
_cell_length_c [5.0110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Ga2Ge4Pb3O14]
_chemical_formula_sum '[Ga2 Ge4 Pb3 O14]'
_cell_volume [316.6203]
_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
[
Ga Ga0 2 0.3333 0.6667 0.5048 1
Ge Ge1 3 0.0000 0.2454 0.5000 1
Ge Ge2 1 0.0000 0.0000 0.0000 1
Pb Pb3 3 0.0000 0.5791 0.0000 1
O O4 6 0.0903 0.8827 0.2326 1
O O5 6 0.1618 0.4472 0.6651 1
O O6 2 0.3333 0.6667 0.1474 1
] | 2.169 | 0.032 | 0.4732 | 0.0383 |
MP | Li4Mn3NbFe2(PO4)6 | data_[Li4Mn3Nb1Fe2P6O24]
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
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5626]
_cell_length_b [8.6538]
_cell_length_c [8.6594]
_cell_angle_alpha [63.4626]
_cell_angle_beta [63.9225]
_cell_angle_gamma [63.6134]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn3NbFe2(PO4)6]
_chemical_formula_sum '[Li4 Mn3 Nb1 Fe2 P6 O24]'
_cell_volume [490.4359]
_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 0.1503 0.7065 0.3606 1
Li Li1 1 0.2525 0.6467 0.8503 1
Li Li2 1 0.3586 0.1489 0.7089 1
Li Li3 1 0.7083 0.3538 0.1530 1
Mn Mn4 1 0.3446 0.3404 0.3443 1
Mn Mn5 1 0.6507 0.6516 0.6458 1
Mn Mn6 1 0.8491 0.8476 0.8467 1
Nb Nb7 1 0.1501 0.1507 0.1543 1
Fe Fe8 1 0.5095 0.4993 0.4962 1
Fe Fe9 1 0.9849 0.0041 0.9980 1
P P10 1 0.0666 0.4502 0.7543 1
P P11 1 0.2520 0.9418 0.5644 1
P P12 1 0.4362 0.7482 0.0524 1
P P13 1 0.5631 0.2510 0.9427 1
P P14 1 0.7520 0.0557 0.4468 1
P P15 1 0.9408 0.5635 0.2542 1
O O16 1 0.0563 0.5894 0.8241 1
O O17 1 0.0879 0.5297 0.3317 1
O O18 1 0.0905 0.2507 0.9022 1
O O19 1 0.1044 0.9211 0.7521 1
O O20 1 0.1830 0.9953 0.4001 1
O O21 1 0.2400 0.9019 0.0917 1
O O22 1 0.2536 0.4243 0.5978 1
O O23 1 0.3240 0.0897 0.5337 1
O O24 1 0.3931 0.7496 0.5727 1
O O25 1 0.3989 0.1759 0.0032 1
O O26 1 0.4277 0.5977 0.2434 1
O O27 1 0.4388 0.6908 0.9074 1
O O28 1 0.5336 0.3202 0.0920 1
O O29 1 0.5457 0.4048 0.7626 1
O O30 1 0.5940 0.8164 0.9943 1
O O31 1 0.5996 0.2476 0.4274 1
O O32 1 0.6920 0.9033 0.4729 1
O O33 1 0.7488 0.1008 0.9235 1
O O34 1 0.7513 0.5663 0.3954 1
O O35 1 0.8306 0.0168 0.5904 1
O O36 1 0.8983 0.4970 0.7055 1
O O37 1 0.8996 0.0912 0.2460 1
O O38 1 0.9401 0.7406 0.0933 1
O O39 1 0.9989 0.3960 0.1865 1
] | 0.538 | 0.106 | 0.2151 | 0.0971 |
MP | RbNb2PSe10 | data_[Rb2Nb4P2Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.6744]
_cell_length_b [8.1046]
_cell_length_c [13.7743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7662]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [RbNb2PSe10]
_chemical_formula_sum '[Rb2 Nb4 P2 Se20]'
_cell_volume [820.3111]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.8135 0.4892 0.6917 1
Nb Nb1 2 0.2575 0.0609 0.9604 1
Nb Nb2 2 0.2653 0.0597 0.6674 1
P P3 2 0.4063 0.4041 0.8404 1
Se Se4 2 0.0060 0.1345 0.0499 1
Se Se5 2 0.0071 0.1390 0.5003 1
Se Se6 2 0.0113 0.0600 0.7744 1
Se Se7 2 0.2075 0.3946 0.9311 1
Se Se8 2 0.2164 0.1634 0.3070 1
Se Se9 2 0.2722 0.4051 0.6729 1
Se Se10 2 0.5060 0.1490 0.1349 1
Se Se11 2 0.5107 0.1413 0.8564 1
Se Se12 2 0.5250 0.1186 0.5748 1
Se Se13 2 0.6063 0.4015 0.3898 1
] | 0.913 | 0.0 | 0.2986 | 0.0 |
MP | Bi6B10O21 | data_[Bi6B10O21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0891]
_cell_length_b [7.1617]
_cell_length_c [11.3531]
_cell_angle_alpha [77.3961]
_cell_angle_beta [86.3804]
_cell_angle_gamma [63.3081]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Bi6B10O21]
_chemical_formula_sum '[Bi6 B10 O21]'
_cell_volume [502.1581]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.1537 0.2681 0.6343 1
Bi Bi1 2 0.2107 0.0006 0.4423 1
Bi Bi2 2 0.2399 0.2703 0.0889 1
B B3 2 0.1356 0.7891 0.0443 1
B B4 2 0.1710 0.6751 0.7732 1
B B5 2 0.3804 0.4462 0.4109 1
B B6 2 0.4214 0.8212 0.7261 1
B B7 2 0.4379 0.5699 0.1986 1
O O8 2 0.0362 0.2966 0.2399 1
O O9 2 0.0806 0.6315 0.0271 1
O O10 2 0.2015 0.8567 0.7503 1
O O11 2 0.2680 0.4808 0.5129 1
O O12 2 0.3196 0.7476 0.1012 1
O O13 2 0.3367 0.4726 0.8021 1
O O14 2 0.3390 0.6151 0.3140 1
O O15 2 0.4327 0.3664 0.1852 1
O O16 2 0.4503 0.0046 0.7289 1
O O17 2 0.4678 0.7595 0.6010 1
O O18 1 0.0000 0.0000 0.0000 1
] | 1.313 | 0.104 | 0.3667 | 0.0957 |
MP | Tb(NO3)3 | data_[Tb4N12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1614]
_cell_length_b [6.2369]
_cell_length_c [9.8958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tb(NO3)3]
_chemical_formula_sum '[Tb4 N12 O36]'
_cell_volume [688.3010]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.2625 0.1785 0.7895 1
N N1 4 0.1184 0.2211 0.0324 1
N N2 4 0.2106 0.7306 0.8029 1
N N3 4 0.4910 0.1170 0.3270 1
O O4 4 0.0584 0.2384 0.6318 1
O O5 4 0.0752 0.1662 0.9178 1
O O6 4 0.1694 0.6553 0.2056 1
O O7 4 0.1889 0.5333 0.8071 1
O O8 4 0.2354 0.2365 0.0449 1
O O9 4 0.2730 0.6771 0.3969 1
O O10 4 0.4062 0.5370 0.1608 1
O O11 4 0.4209 0.0769 0.2245 1
O O12 4 0.4522 0.2426 0.4164 1
] | 3.372 | 0.0 | 0.5762 | 0.0 |
MP | XeF6 | data_[Xe16F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.1528]
_cell_length_b [8.8864]
_cell_length_c [15.2669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [XeF6]
_chemical_formula_sum '[Xe16 F96]'
_cell_volume [1925.7641]
_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
[
Xe Xe0 4 0.0940 0.6319 0.2058 1
Xe Xe1 4 0.2082 0.5157 0.5958 1
Xe Xe2 4 0.3109 0.5019 0.8932 1
Xe Xe3 4 0.3913 0.5898 0.3003 1
F F4 4 0.0272 0.6986 0.6193 1
F F5 4 0.0391 0.0695 0.3269 1
F F6 4 0.0654 0.7451 0.3054 1
F F7 4 0.0871 0.0063 0.5997 1
F F8 4 0.0994 0.1153 0.0925 1
F F9 4 0.1122 0.0541 0.7836 1
F F10 4 0.1208 0.6103 0.4794 1
F F11 4 0.1963 0.5376 0.7514 1
F F12 4 0.2023 0.7376 0.1373 1
F F13 4 0.2086 0.5780 0.9355 1
F F14 4 0.2182 0.1330 0.0033 1
F F15 4 0.2414 0.6578 0.3164 1
F F16 4 0.2438 0.1952 0.3621 1
F F17 4 0.2913 0.0535 0.7212 1
F F18 4 0.3027 0.1279 0.1813 1
F F19 4 0.3171 0.6071 0.5707 1
F F20 4 0.3549 0.0926 0.5187 1
F F21 4 0.3685 0.6567 0.7917 1
F F22 4 0.3912 0.6697 0.9707 1
F F23 4 0.3943 0.0045 0.9207 1
F F24 4 0.4140 0.6399 0.1826 1
F F25 4 0.4221 0.1079 0.3823 1
F F26 4 0.4699 0.0872 0.7980 1
F F27 4 0.4818 0.1729 0.1267 1
] | 2.793 | 0.0 | 0.5314 | 0.0 |
MP | CsNa2BO3 | data_[Cs2Na4B2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.8605]
_cell_length_b [6.3264]
_cell_length_c [5.6783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CsNa2BO3]
_chemical_formula_sum '[Cs2 Na4 B2 O6]'
_cell_volume [210.5300]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.1267 1
Na Na1 4 0.0000 0.2686 0.6400 1
B B2 2 0.0000 0.5000 0.2188 1
O O3 4 0.2054 0.5000 0.3488 1
O O4 2 0.0000 0.5000 0.9736 1
] | 3.248 | 0.0 | 0.5672 | 0.0 |
MP | K4Hf3Te17 | data_[K16Hf12Te68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4208]
_cell_length_b [31.1763]
_cell_length_c [11.9714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4Hf3Te17]
_chemical_formula_sum '[K16 Hf12 Te68]'
_cell_volume [3491.3887]
_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 0.2288 0.0672 0.9802 1
K K1 4 0.2405 0.7054 0.9643 1
K K2 4 0.2621 0.5192 0.9617 1
K K3 4 0.3035 0.2229 0.0649 1
Hf Hf4 4 0.1178 0.6192 0.3248 1
Hf Hf5 4 0.2141 0.1189 0.5053 1
Hf Hf6 4 0.4488 0.6180 0.6659 1
Te Te7 4 0.0035 0.5302 0.3437 1
Te Te8 4 0.0076 0.2059 0.1583 1
Te Te9 4 0.0131 0.6827 0.1180 1
Te Te10 4 0.0163 0.1058 0.6208 1
Te Te11 4 0.0229 0.5568 0.1085 1
Te Te12 4 0.0629 0.6972 0.6314 1
Te Te13 4 0.1311 0.6140 0.5831 1
Te Te14 4 0.2008 0.1000 0.2595 1
Te Te15 4 0.3018 0.0559 0.7155 1
Te Te16 4 0.3100 0.1779 0.7278 1
Te Te17 4 0.3724 0.6178 0.2601 1
Te Te18 4 0.3737 0.1764 0.4128 1
Te Te19 4 0.3770 0.6767 0.4536 1
Te Te20 4 0.3838 0.5611 0.4531 1
Te Te21 4 0.3981 0.7077 0.7093 1
Te Te22 4 0.4038 0.5267 0.7154 1
Te Te23 4 0.4769 0.6062 0.9239 1
] | 0.988 | 0.221 | 0.3127 | 0.1678 |
MP | Bi15AsO25 | data_[Bi180As12O300]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [14.7020]
_cell_length_b [14.7020]
_cell_length_c [45.0244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Bi15AsO25]
_chemical_formula_sum '[Bi180 As12 O300]'
_cell_volume [8428.1078]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 9 0.0158 0.8544 0.0630 1
Bi Bi1 9 0.0159 0.8363 0.6633 1
Bi Bi2 9 0.0171 0.8335 0.2654 1
Bi Bi3 9 0.0194 0.8365 0.4630 1
Bi Bi4 9 0.0242 0.8410 0.8649 1
Bi Bi5 9 0.0458 0.6033 0.4492 1
Bi Bi6 9 0.0465 0.7847 0.9832 1
Bi Bi7 9 0.0503 0.6076 0.0509 1
Bi Bi8 9 0.0525 0.6020 0.8516 1
Bi Bi9 9 0.0533 0.6033 0.2498 1
Bi Bi10 9 0.0943 0.3952 0.0871 1
Bi Bi11 9 0.0958 0.3937 0.8899 1
Bi Bi12 9 0.1003 0.4034 0.4889 1
Bi Bi13 9 0.1030 0.4010 0.2892 1
Bi Bi14 9 0.1148 0.4073 0.6846 1
Bi Bi15 9 0.1515 0.0026 0.1312 1
Bi Bi16 9 0.1521 0.0032 0.5299 1
Bi Bi17 9 0.1531 0.0025 0.7291 1
Bi Bi18 9 0.1559 0.0104 0.3298 1
Bi Bi19 9 0.1564 0.0137 0.9362 1
As As20 3 0.0000 0.0000 0.2007 1
As As21 3 0.0000 0.0000 0.3999 1
As As22 3 0.0000 0.0000 0.6000 1
As As23 3 0.0000 0.0000 0.7997 1
O O24 9 0.0011 0.6218 0.3478 1
O O25 9 0.0011 0.6254 0.7489 1
O O26 9 0.0043 0.3729 0.4506 1
O O27 9 0.0057 0.3721 0.8506 1
O O28 9 0.0060 0.3719 0.6494 1
O O29 9 0.0109 0.3779 0.2507 1
O O30 9 0.0367 0.3339 0.3831 1
O O31 9 0.0405 0.2002 0.0845 1
O O32 9 0.0423 0.2074 0.8838 1
O O33 9 0.0432 0.1999 0.6824 1
O O34 9 0.0436 0.7101 0.4805 1
O O35 9 0.0440 0.2016 0.4840 1
O O36 9 0.0442 0.7095 0.8814 1
O O37 9 0.0450 0.2041 0.2840 1
O O38 9 0.0482 0.7087 0.2810 1
O O39 9 0.0667 0.5345 0.4930 1
O O40 9 0.0669 0.5330 0.8938 1
O O41 9 0.0682 0.5334 0.0930 1
O O42 9 0.0774 0.5387 0.2922 1
O O43 9 0.0878 0.5437 0.6913 1
O O44 9 0.1284 0.0644 0.5870 1
O O45 9 0.1285 0.0658 0.1874 1
O O46 9 0.1287 0.0623 0.7871 1
O O47 9 0.1288 0.0649 0.3872 1
O O48 9 0.1666 0.7132 0.9831 1
O O49 9 0.1666 0.7140 0.5850 1
O O50 9 0.1699 0.7158 0.1851 1
O O51 9 0.1704 0.7151 0.3845 1
O O52 9 0.1722 0.7135 0.7856 1
O O53 9 0.1823 0.0913 0.9816 1
O O54 3 0.0000 0.0000 0.0547 1
O O55 3 0.0000 0.0000 0.1231 1
O O56 3 0.0000 0.0000 0.2390 1
O O57 3 0.0000 0.0000 0.3204 1
O O58 3 0.0000 0.0000 0.4384 1
O O59 3 0.0000 0.0000 0.5207 1
O O60 3 0.0000 0.0000 0.6384 1
O O61 3 0.0000 0.0000 0.7196 1
O O62 3 0.0000 0.0000 0.8384 1
O O63 3 0.0000 0.0000 0.9267 1
] | 2.235 | 0.0 | 0.48 | 0.0 |
MP | KB5(H2O5)2 | data_[K4B20H16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5043]
_cell_length_b [7.6454]
_cell_length_c [11.5676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1822]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KB5(H2O5)2]
_chemical_formula_sum '[K4 B20 H16 O40]'
_cell_volume [833.9515]
_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 0.1741 0.0715 0.7309 1
B B1 4 0.0659 0.6913 0.5692 1
B B2 4 0.1320 0.0923 0.4234 1
B B3 4 0.2017 0.5500 0.7436 1
B B4 4 0.2463 0.0187 0.0393 1
B B5 4 0.3260 0.6128 0.9446 1
H H6 4 0.4016 0.1708 0.9878 1
H H7 4 0.4027 0.6965 0.2750 1
H H8 4 0.4380 0.6598 0.0986 1
H H9 4 0.4668 0.0674 0.2289 1
O O10 4 0.0422 0.1979 0.4799 1
O O11 4 0.1021 0.6807 0.6863 1
O O12 4 0.1197 0.0765 0.3056 1
O O13 4 0.1372 0.5944 0.4928 1
O O14 4 0.2344 0.5002 0.9956 1
O O15 4 0.2765 0.0449 0.1570 1
O O16 4 0.3097 0.6390 0.8267 1
O O17 4 0.3167 0.1013 0.9584 1
O O18 4 0.4328 0.6965 0.0136 1
O O19 4 0.4387 0.5978 0.2306 1
] | 6.103 | 0.002 | 0.7234 | 0.0042 |
MP | AgB11H6CBr6 | data_[Ag4B44H24C4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0500]
_cell_length_b [11.3663]
_cell_length_c [13.1683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AgB11H6CBr6]
_chemical_formula_sum '[Ag4 B44 H24 C4 Br24]'
_cell_volume [1803.5743]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.0000 1
B B1 8 0.0807 0.6717 0.4970 1
B B2 8 0.1423 0.6234 0.6130 1
B B3 8 0.2177 0.1713 0.1152 1
B B4 8 0.2204 0.6224 0.4988 1
B B5 4 0.1804 0.7500 0.6850 1
B B6 4 0.1822 0.7500 0.4252 1
B B7 4 0.1929 0.2500 0.9994 1
H H8 8 0.0029 0.6207 0.4639 1
H H9 8 0.1062 0.5394 0.6551 1
H H10 4 0.0126 0.2500 0.3568 1
H H11 4 0.1682 0.7500 0.7745 1
C C12 4 0.0680 0.7500 0.6067 1
Br Br13 8 0.0992 0.0795 0.1822 1
Br Br14 8 0.2311 0.5268 0.9359 1
Br Br15 4 0.0461 0.2500 0.9335 1
Br Br16 4 0.1855 0.7500 0.2766 1
] | 3.296 | 0.0 | 0.5707 | 0.0 |
MP | LiCoPO4 | data_[Li24Co24P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_5]
_cell_length_a [9.9940]
_cell_length_b [9.9940]
_cell_length_c [22.7132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [170]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li24 Co24 P24 O96]'
_cell_volume [1964.6641]
_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
[
Li Li0 6 0.0077 0.9477 0.4187 1
Li Li1 6 0.0244 0.4808 0.5872 1
Li Li2 6 0.0613 0.5155 0.2564 1
Li Li3 6 0.0621 0.5617 0.9170 1
Co Co4 6 0.1150 0.3044 0.6774 1
Co Co5 6 0.1469 0.8343 0.6795 1
Co Co6 6 0.1767 0.7893 0.3760 1
Co Co7 6 0.3267 0.6564 0.4867 1
P P8 6 0.1186 0.3366 0.8130 1
P P9 6 0.1320 0.7789 0.5090 1
P P10 6 0.1437 0.3157 0.4797 1
P P11 6 0.3126 0.6408 0.6763 1
O O12 6 0.0097 0.1902 0.8497 1
O O13 6 0.0124 0.6787 0.5570 1
O O14 6 0.0155 0.7073 0.7985 1
O O15 6 0.0260 0.1604 0.5094 1
O O16 6 0.0389 0.3324 0.7538 1
O O17 6 0.0662 0.1992 0.1650 1
O O18 6 0.0662 0.7281 0.1319 1
O O19 6 0.0767 0.3372 0.4208 1
O O20 6 0.0843 0.6801 0.4516 1
O O21 6 0.1471 0.4819 0.8483 1
O O22 6 0.1574 0.6403 0.6743 1
O O23 6 0.1761 0.4532 0.5208 1
O O24 6 0.1872 0.4824 0.1950 1
O O25 6 0.2062 0.7097 0.9756 1
O O26 6 0.2087 0.6566 0.3167 1
O O27 6 0.2619 0.6307 0.0726 1
] | 0.059 | 0.131 | 0.0429 | 0.114 |
MP | Sm4Si2Se3O7 | data_[Sm32Si16Se24O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [12.0857]
_cell_length_b [12.0857]
_cell_length_c [14.3476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Sm4Si2Se3O7]
_chemical_formula_sum '[Sm32 Si16 Se24 O56]'
_cell_volume [2095.6821]
_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
[
Sm Sm0 16 0.0000 0.2393 0.4584 1
Sm Sm1 16 0.1725 0.3275 0.2500 1
Si Si2 16 0.0000 0.1242 0.2183 1
Se Se3 16 0.1456 0.2500 0.6250 1
Se Se4 4 0.0000 0.0000 0.0000 1
Se Se5 4 0.0000 0.0000 0.5000 1
O O6 32 0.1198 0.1407 0.1656 1
O O7 16 0.0000 0.2282 0.2943 1
O O8 8 0.0000 0.0000 0.2666 1
] | 2.391 | 0.005 | 0.4953 | 0.0088 |
MP | Na3MnPCO7 | data_[Na6Mn2P2C2O14]
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
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3220]
_cell_length_b [6.7455]
_cell_length_c [9.0918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na3MnPCO7]
_chemical_formula_sum '[Na6 Mn2 P2 C2 O14]'
_cell_volume [326.3925]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0052 0.5100 0.9952 1
Na Na1 2 0.0582 0.7754 0.6663 1
Na Na2 2 0.4979 0.5158 0.5020 1
Mn Mn3 2 0.4789 0.2617 0.7942 1
P P4 2 0.4837 0.2621 0.1571 1
C C5 2 0.0015 0.2628 0.6498 1
O O6 2 0.0568 0.2584 0.7881 1
O O7 2 0.1782 0.2629 0.5507 1
O O8 2 0.1973 0.2602 0.1335 1
O O9 2 0.2346 0.7665 0.3925 1
O O10 2 0.3737 0.7659 0.9931 1
O O11 2 0.4254 0.5774 0.7530 1
O O12 2 0.4342 0.9464 0.7498 1
] | 3.556 | 0.01 | 0.589 | 0.0152 |
MP | Mg(CrSe2)2 | data_[Mg8Cr16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7629]
_cell_length_b [10.7629]
_cell_length_c [10.7629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mg(CrSe2)2]
_chemical_formula_sum '[Mg8 Cr16 Se32]'
_cell_volume [1246.7829]
_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
[
Mg Mg0 8 0.0000 0.0000 0.5000 1
Cr Cr1 16 0.1250 0.1250 0.1250 1
Se Se2 32 0.1118 0.3882 0.6118 1
] | 0.906 | 0.001 | 0.2973 | 0.0024 |
MP | Na2Li3CoO4 | data_[Na8Li12Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.0481]
_cell_length_b [8.2427]
_cell_length_c [6.6024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Na2Li3CoO4]
_chemical_formula_sum '[Na8 Li12 Co4 O16]'
_cell_volume [437.9912]
_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 0.5000 0.2442 1
Na Na1 4 0.2407 0.2489 0.5000 1
Li Li2 8 0.0142 0.8504 0.2547 1
Li Li3 4 0.2360 0.9071 0.5000 1
Co Co4 4 0.2245 0.1176 0.0000 1
O O5 8 0.1966 0.0153 0.2472 1
O O6 4 0.0460 0.2744 0.0000 1
O O7 4 0.0622 0.7206 0.5000 1
] | 1.484 | 0.0 | 0.3914 | 0.0 |
MP | SrLiLa3FeO8 | data_[Sr2Li2La6Fe2O16]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.3787]
_cell_length_b [5.3816]
_cell_length_c [12.9621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [SrLiLa3FeO8]
_chemical_formula_sum '[Sr2 Li2 La6 Fe2 O16]'
_cell_volume [375.2030]
_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 0.5000 0.0000 0.1411 1
Li Li1 2 0.0000 0.0000 0.0058 1
La La2 2 0.0000 0.0000 0.3575 1
La La3 2 0.0000 0.0000 0.6398 1
La La4 2 0.5000 0.0000 0.8613 1
Fe Fe5 2 0.5000 0.0000 0.4975 1
O O6 8 0.2555 0.2411 0.4972 1
O O7 2 0.0000 0.0000 0.1802 1
O O8 2 0.0000 0.0000 0.8186 1
O O9 2 0.5000 0.0000 0.3327 1
O O10 2 0.5000 0.0000 0.6775 1
] | 0.99 | 0.011 | 0.3131 | 0.0164 |
MP | K3Cu11Te16 | data_[K12Cu44Te64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [19.7206]
_cell_length_b [23.8726]
_cell_length_c [6.9797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [K3Cu11Te16]
_chemical_formula_sum '[K12 Cu44 Te64]'
_cell_volume [3285.9429]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1522 0.2500 0.4271 1
K K1 4 0.0000 0.0000 0.5000 1
Cu Cu2 16 0.1054 0.4071 0.1884 1
Cu Cu3 16 0.1128 0.0892 0.7968 1
Cu Cu4 8 0.2500 0.1063 0.7500 1
Cu Cu5 4 0.0000 0.2500 0.1488 1
Te Te6 16 0.1760 0.4403 0.4856 1
Te Te7 16 0.1873 0.1610 0.0178 1
Te Te8 8 0.0000 0.1417 0.7081 1
Te Te9 8 0.0000 0.1497 0.2960 1
Te Te10 8 0.0743 0.0000 0.0000 1
Te Te11 8 0.0976 0.2500 0.8965 1
] | 0.082 | 0.0 | 0.0553 | 0.0 |
MP | Li4Mn3(FeO5)2 | data_[Li4Mn3Fe2O10]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1483]
_cell_length_b [5.2208]
_cell_length_c [7.8571]
_cell_angle_alpha [71.3590]
_cell_angle_beta [71.4386]
_cell_angle_gamma [81.7002]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn3(FeO5)2]
_chemical_formula_sum '[Li4 Mn3 Fe2 O10]'
_cell_volume [189.4811]
_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 0.4898 0.2050 0.5938 1
Li Li1 1 0.4993 0.3978 0.2209 1
Li Li2 1 0.5085 0.7744 0.4337 1
Li Li3 1 0.9724 0.4973 0.5125 1
Mn Mn4 1 0.0102 0.6969 0.1015 1
Mn Mn5 1 0.5041 0.0027 0.9953 1
Mn Mn6 1 0.9964 0.3097 0.8961 1
Fe Fe7 1 0.0084 0.8879 0.6840 1
Fe Fe8 1 0.9976 0.1124 0.3101 1
O O9 1 0.2050 0.5373 0.6673 1
O O10 1 0.2183 0.3293 0.0511 1
O O11 1 0.2286 0.9750 0.8633 1
O O12 1 0.2427 0.1304 0.4544 1
O O13 1 0.2533 0.7765 0.2211 1
O O14 1 0.7512 0.0740 0.1278 1
O O15 1 0.7684 0.2060 0.7716 1
O O16 1 0.7729 0.8772 0.5335 1
O O17 1 0.7794 0.4607 0.3326 1
O O18 1 0.7903 0.6450 0.9515 1
] | 0.414 | 0.072 | 0.1808 | 0.0722 |
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