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 | Ba4Sm4Zn3PtO15 | data_[Ba8Sm8Zn6Pt2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sm 1.1700 1.8500 1.2290
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [11.8207]
_cell_length_b [11.8207]
_cell_length_c [6.7995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ba4Sm4Zn3PtO15]
_chemical_formula_sum '[Ba8 Sm8 Zn6 Pt2 O30]'
_cell_volume [822.8003]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.1727 0.3454 0.6572 1
Ba Ba1 2 0.3333 0.6667 0.3365 1
Sm Sm2 6 0.0452 0.5226 0.9978 1
Sm Sm3 2 0.0000 0.0000 0.3416 1
Zn Zn4 6 0.1713 0.3426 0.1744 1
Pt Pt5 2 0.3333 0.6667 0.8145 1
O O6 12 0.0563 0.3958 0.2992 1
O O7 6 0.0827 0.1654 0.0705 1
O O8 6 0.1647 0.5823 0.6554 1
O O9 6 0.2510 0.5020 0.9880 1
] | 2.489 | 0.008 | 0.5045 | 0.0128 |
MP | CsSi2BO6 | data_[Cs16Si32B16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [13.1868]
_cell_length_b [13.1868]
_cell_length_c [13.0813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [CsSi2BO6]
_chemical_formula_sum '[Cs16 Si32 B16 O96]'
_cell_volume [2274.7149]
_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
[
Cs Cs0 16 0.1235 0.3765 0.0000 1
Si Si1 32 0.0912 0.1338 0.4611 1
B B2 16 0.1644 0.1644 0.2500 1
O O3 32 0.0315 0.1379 0.9840 1
O O4 32 0.1036 0.3716 0.4118 1
O O5 32 0.1483 0.2262 0.5188 1
] | 5.392 | 0.0 | 0.6921 | 0.0 |
MP | K3Nb3(BO6)2 | data_[K3Nb3B2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [8.9168]
_cell_length_b [8.9168]
_cell_length_c [4.0329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [K3Nb3(BO6)2]
_chemical_formula_sum '[K3 Nb3 B2 O12]'
_cell_volume [277.6903]
_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
[
K K0 3 0.0000 0.5966 0.4983 1
Nb Nb1 3 0.0000 0.2471 0.0201 1
B B2 2 0.3333 0.6667 0.9822 1
O O3 6 0.1881 0.5044 0.9818 1
O O4 3 0.0000 0.2623 0.4814 1
O O5 3 0.0000 0.8209 0.9863 1
] | 2.338 | 0.0 | 0.4902 | 0.0 |
MP | Mg(FeO2)2 | data_[Mg14Fe28O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0147]
_cell_length_b [6.0246]
_cell_length_c [34.6417]
_cell_angle_alpha [85.1703]
_cell_angle_beta [85.0567]
_cell_angle_gamma [60.0778]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg(FeO2)2]
_chemical_formula_sum '[Mg14 Fe28 O56]'
_cell_volume [1082.6877]
_cell_formula_units_Z [14]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0720 0.5708 0.7859 1
Mg Mg1 1 0.1574 0.6545 0.0162 1
Mg Mg2 1 0.2150 0.7141 0.3570 1
Mg Mg3 1 0.2857 0.2852 0.6428 1
Mg Mg4 1 0.3569 0.8563 0.9290 1
Mg Mg5 1 0.4407 0.9423 0.1606 1
Mg Mg6 1 0.4988 0.0018 0.4999 1
Mg Mg7 1 0.5713 0.5708 0.7860 1
Mg Mg8 1 0.6410 0.1401 0.0715 1
Mg Mg9 1 0.7151 0.7140 0.3568 1
Mg Mg10 1 0.7863 0.2852 0.6428 1
Mg Mg11 1 0.8570 0.8570 0.9293 1
Mg Mg12 1 0.9274 0.4277 0.2140 1
Mg Mg13 1 0.9994 0.0018 0.4998 1
Fe Fe14 1 0.0230 0.5086 0.4453 1
Fe Fe15 1 0.0715 0.0712 0.7861 1
Fe Fe16 1 0.0733 0.5708 0.2857 1
Fe Fe17 1 0.1298 0.6305 0.1246 1
Fe Fe18 1 0.1489 0.1411 0.0713 1
Fe Fe19 1 0.2135 0.7143 0.8578 1
Fe Fe20 1 0.2148 0.2131 0.3573 1
Fe Fe21 1 0.2621 0.7786 0.6972 1
Fe Fe22 1 0.3095 0.7926 0.5883 1
Fe Fe23 1 0.3538 0.3629 0.9295 1
Fe Fe24 1 0.3578 0.8567 0.4284 1
Fe Fe25 1 0.4146 0.9163 0.2683 1
Fe Fe26 1 0.4334 0.4281 0.2130 1
Fe Fe27 1 0.4989 0.5019 0.5001 1
Fe Fe28 1 0.4991 0.9995 0.0014 1
Fe Fe29 1 0.5477 0.0640 0.8408 1
Fe Fe30 1 0.5950 0.0793 0.7311 1
Fe Fe31 1 0.6385 0.6523 0.0711 1
Fe Fe32 1 0.6430 0.1429 0.5712 1
Fe Fe33 1 0.6904 0.2074 0.4117 1
Fe Fe34 1 0.7366 0.2226 0.3037 1
Fe Fe35 1 0.7856 0.7859 0.6428 1
Fe Fe36 1 0.7873 0.2869 0.1433 1
Fe Fe37 1 0.8358 0.3464 0.9836 1
Fe Fe38 1 0.8801 0.3659 0.8740 1
Fe Fe39 1 0.9279 0.9325 0.2133 1
Fe Fe40 1 0.9286 0.4286 0.7143 1
Fe Fe41 1 0.9754 0.4950 0.5542 1
O O42 1 0.0404 0.5295 0.3893 1
O O43 1 0.0456 0.0162 0.8923 1
O O44 1 0.0462 0.5407 0.8927 1
O O45 1 0.0523 0.0325 0.3917 1
O O46 1 0.0755 0.1149 0.1805 1
O O47 1 0.0943 0.6043 0.6773 1
O O48 1 0.0960 0.1298 0.6780 1
O O49 1 0.1080 0.6085 0.1819 1
O O50 1 0.1847 0.6704 0.9593 1
O O51 1 0.1897 0.1571 0.4637 1
O O52 1 0.1909 0.6845 0.4639 1
O O53 1 0.1952 0.1720 0.9650 1
O O54 1 0.2333 0.2549 0.7498 1
O O55 1 0.2438 0.7406 0.2494 1
O O56 1 0.2449 0.2715 0.2494 1
O O57 1 0.2453 0.7569 0.7525 1
O O58 1 0.3255 0.8167 0.5324 1
O O59 1 0.3265 0.2926 0.0381 1
O O60 1 0.3282 0.8286 0.0387 1
O O61 1 0.3373 0.3204 0.5344 1
O O62 1 0.3759 0.3963 0.3214 1
O O63 1 0.3800 0.8895 0.8210 1
O O64 1 0.3816 0.4148 0.8218 1
O O65 1 0.3902 0.8985 0.3237 1
O O66 1 0.4613 0.9601 0.1038 1
O O67 1 0.4764 0.4407 0.6067 1
O O68 1 0.4772 0.9687 0.6069 1
O O69 1 0.4881 0.4546 0.1080 1
O O70 1 0.5205 0.5401 0.8927 1
O O71 1 0.5238 0.0321 0.3916 1
O O72 1 0.5257 0.5576 0.3919 1
O O73 1 0.5301 0.0443 0.8966 1
O O74 1 0.6122 0.1007 0.6752 1
O O75 1 0.6150 0.5768 0.1803 1
O O76 1 0.6173 0.1162 0.1806 1
O O77 1 0.6239 0.6044 0.6773 1
O O78 1 0.6609 0.6843 0.4640 1
O O79 1 0.6655 0.1730 0.9657 1
O O80 1 0.6666 0.6975 0.9658 1
O O81 1 0.6735 0.1860 0.4667 1
O O82 1 0.7478 0.2466 0.2477 1
O O83 1 0.7614 0.7276 0.7496 1
O O84 1 0.7621 0.2551 0.7499 1
O O85 1 0.7728 0.7421 0.2499 1
O O86 1 0.7943 0.8268 0.0378 1
O O87 1 0.8078 0.3202 0.5344 1
O O88 1 0.8095 0.8459 0.5349 1
O O89 1 0.8251 0.3207 0.0406 1
O O90 1 0.8988 0.3848 0.8178 1
O O91 1 0.9069 0.8698 0.3205 1
O O92 1 0.9093 0.8896 0.8209 1
O O93 1 0.9096 0.3956 0.3208 1
O O94 1 0.9475 0.9686 0.6068 1
O O95 1 0.9586 0.9844 0.1079 1
O O96 1 0.9591 0.4553 0.1081 1
O O97 1 0.9601 0.4704 0.6093 1
] | 0.79 | 0.111 | 0.2739 | 0.1005 |
MP | NaLi2BO3 | data_[Na8Li16B8O24]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9781]
_cell_length_b [12.1801]
_cell_length_c [9.6940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaLi2BO3]
_chemical_formula_sum '[Na8 Li16 B8 O24]'
_cell_volume [565.7193]
_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 0.0264 0.1980 0.8241 1
Na Na1 4 0.3453 0.6148 0.1034 1
Li Li2 4 0.1876 0.1488 0.5595 1
Li Li3 4 0.2282 0.1530 0.1444 1
Li Li4 4 0.2406 0.5038 0.4793 1
Li Li5 4 0.4772 0.6023 0.7022 1
B B6 4 0.0474 0.0218 0.2807 1
B B7 4 0.3595 0.7115 0.4237 1
O O8 4 0.1064 0.7408 0.4471 1
O O9 4 0.1380 0.5075 0.6600 1
O O10 4 0.1715 0.1119 0.3613 1
O O11 4 0.1726 0.0355 0.6924 1
O O12 4 0.4651 0.7339 0.8222 1
O O13 4 0.4789 0.1267 0.9970 1
] | 4.148 | 0.0 | 0.6267 | 0.0 |
MP | Li8Cr2O9 | data_[Li32Cr8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7366]
_cell_length_b [8.6510]
_cell_length_c [14.7420]
_cell_angle_alpha [87.1249]
_cell_angle_beta [78.8304]
_cell_angle_gamma [70.8798]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li8Cr2O9]
_chemical_formula_sum '[Li32 Cr8 O36]'
_cell_volume [678.0841]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0229 0.8482 0.8470 1
Li Li1 2 0.0552 0.3689 0.2412 1
Li Li2 2 0.0678 0.6240 0.5299 1
Li Li3 2 0.1063 0.1182 0.9668 1
Li Li4 2 0.1273 0.6603 0.3417 1
Li Li5 2 0.1781 0.3673 0.0536 1
Li Li6 2 0.2059 0.8821 0.4525 1
Li Li7 2 0.2116 0.1183 0.7449 1
Li Li8 2 0.2613 0.5874 0.1577 1
Li Li9 2 0.2894 0.1209 0.5413 1
Li Li10 2 0.3331 0.8841 0.2559 1
Li Li11 2 0.3356 0.6309 0.9551 1
Li Li12 2 0.4042 0.1036 0.3504 1
Li Li13 2 0.4044 0.6299 0.7602 1
Li Li14 2 0.4389 0.8773 0.0427 1
Li Li15 2 0.4884 0.3701 0.4567 1
Cr Cr16 2 0.1073 0.8711 0.6437 1
Cr Cr17 2 0.2523 0.3766 0.8603 1
Cr Cr18 2 0.3643 0.3577 0.6463 1
Cr Cr19 2 0.4976 0.1252 0.1492 1
O O20 2 0.0046 0.9094 0.3417 1
O O21 2 0.0173 0.6432 0.0687 1
O O22 2 0.0756 0.1350 0.4434 1
O O23 2 0.0836 0.3798 0.7463 1
O O24 2 0.1422 0.5988 0.8601 1
O O25 2 0.1585 0.3872 0.5632 1
O O26 2 0.1993 0.1262 0.2511 1
O O27 2 0.2204 0.6490 0.6547 1
O O28 2 0.2291 0.8815 0.9401 1
O O29 2 0.2983 0.1183 0.0665 1
O O30 2 0.3156 0.8759 0.7541 1
O O31 2 0.3689 0.6081 0.4291 1
O O32 2 0.3780 0.3509 0.1539 1
O O33 2 0.3892 0.1207 0.8486 1
O O34 2 0.3895 0.8705 0.5594 1
O O35 2 0.4612 0.3670 0.9375 1
O O36 2 0.4748 0.1470 0.6413 1
O O37 2 0.4757 0.6259 0.2484 1
] | 0.696 | 0.076 | 0.2534 | 0.0752 |
MP | CsUF6 | data_[Cs3U3F18]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.2567]
_cell_length_b [8.2567]
_cell_length_c [8.6313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CsUF6]
_chemical_formula_sum '[Cs3 U3 F18]'
_cell_volume [509.5867]
_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
[
Cs Cs0 3 0.0000 0.0000 0.5000 1
U U1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0575 0.2257 0.1446 1
] | 0.94 | 0.0 | 0.3038 | 0.0 |
MP | K2SnS3 | data_[K4Sn2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8959]
_cell_length_b [7.6223]
_cell_length_c [8.3768]
_cell_angle_alpha [75.5752]
_cell_angle_beta [72.6206]
_cell_angle_gamma [66.5878]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2SnS3]
_chemical_formula_sum '[K4 Sn2 S6]'
_cell_volume [381.3122]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.1501 0.4605 0.1932 1
K K1 2 0.4134 0.7911 0.3737 1
Sn Sn2 2 0.1446 0.9359 0.8070 1
S S3 2 0.1341 0.1807 0.5692 1
S S4 2 0.2266 0.0451 0.0301 1
S S5 2 0.3435 0.6069 0.7802 1
] | 2.244 | 0.0 | 0.4809 | 0.0 |
MP | Ce2ZrO6 | data_[Ce4Zr2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7849]
_cell_length_b [3.7849]
_cell_length_c [16.1115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ce2ZrO6]
_chemical_formula_sum '[Ce4 Zr2 O12]'
_cell_volume [230.8052]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.3358 1
Zr Zr1 2 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.5000 0.0782 1
O O3 4 0.0000 0.5000 0.2500 1
] | 2.04 | 0.054 | 0.4595 | 0.0577 |
MP | NbSeI3 | data_[Nb8Se8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4206]
_cell_length_b [14.9917]
_cell_length_c [13.8422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NbSeI3]
_chemical_formula_sum '[Nb8 Se8 I24]'
_cell_volume [1521.9764]
_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
[
Nb Nb0 8 0.0682 0.0607 0.6559 1
Se Se1 8 0.1476 0.1841 0.7951 1
I I2 8 0.1357 0.3589 0.4097 1
I I3 8 0.1497 0.0944 0.0331 1
I I4 8 0.2447 0.9516 0.8054 1
] | 0.627 | 0.0 | 0.2373 | 0.0 |
MP | AgSbC6N4(OF3)2 | data_[Ag4Sb4C24N16O8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9675]
_cell_length_b [10.3428]
_cell_length_c [10.6888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgSbC6N4(OF3)2]
_chemical_formula_sum '[Ag4 Sb4 C24 N16 O8 F24]'
_cell_volume [1323.0156]
_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 0.3031 0.2500 1
Sb Sb1 4 0.0000 0.2976 0.7500 1
C C2 8 0.1393 0.0867 0.0583 1
C C3 8 0.2002 0.0157 0.4920 1
C C4 8 0.2138 0.4213 0.4305 1
N N5 8 0.0901 0.1663 0.1113 1
N N6 8 0.1464 0.3741 0.3668 1
O O7 8 0.1808 0.0451 0.3840 1
F F8 8 0.0611 0.4302 0.6447 1
F F9 8 0.0618 0.1666 0.6425 1
F F10 8 0.1348 0.2967 0.8478 1
] | 1.466 | 0.283 | 0.3889 | 0.2004 |
MP | Ba2Fe2Se2OF2 | data_[Ba4Fe4Se4O2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2658]
_cell_length_b [4.2658]
_cell_length_c [19.9466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2Fe2Se2OF2]
_chemical_formula_sum '[Ba4 Fe4 Se4 O2 F4]'
_cell_volume [362.9650]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.3297 1
Fe Fe1 4 0.0000 0.5000 0.0000 1
Se Se2 4 0.0000 0.0000 0.0904 1
O O3 2 0.0000 0.0000 0.5000 1
F F4 4 0.0000 0.5000 0.2500 1
] | 1.81 | 0.004 | 0.4333 | 0.0073 |
MP | KAlH2CO5 | data_[K4Al4H8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
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 [Cmcm]
_cell_length_a [6.4608]
_cell_length_b [12.0013]
_cell_length_c [5.7220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KAlH2CO5]
_chemical_formula_sum '[K4 Al4 H8 C4 O20]'
_cell_volume [443.6719]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.3467 0.2500 1
Al Al1 4 0.0000 0.0000 0.0000 1
H H2 8 0.2189 0.4170 0.7500 1
C C3 4 0.0000 0.2122 0.7500 1
O O4 8 0.0000 0.1584 0.5516 1
O O5 8 0.1961 0.0148 0.2500 1
O O6 4 0.0000 0.3189 0.7500 1
] | 5.085 | 0.0 | 0.6774 | 0.0 |
MP | PbS2 | data_[Pb4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.1759]
_cell_length_b [6.1759]
_cell_length_c [7.6377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [PbS2]
_chemical_formula_sum '[Pb4 S8]'
_cell_volume [291.3195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0000 0.0000 0.2500 1
S S1 8 0.1194 0.3806 0.0000 1
] | 0.083 | 0.0 | 0.0558 | 0.0 |
MP | Li2TlHg | data_[Li4Tl2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.3481]
_cell_length_b [11.7687]
_cell_length_c [16.6765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2TlHg]
_chemical_formula_sum '[Li4 Tl2 Hg2]'
_cell_volume [2227.1941]
_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 0.2493 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.5000 0.5000 1
Hg Hg2 2 0.0000 0.0000 0.0000 1
] | 0.088 | 1.031 | 0.0584 | 0.4622 |
MP | Cs(Bi2Te3)2 | data_[Cs8Bi32Te48]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [52.6096]
_cell_length_b [4.4598]
_cell_length_c [14.6310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cs(Bi2Te3)2]
_chemical_formula_sum '[Cs8 Bi32 Te48]'
_cell_volume [3367.9699]
_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
[
Cs Cs0 4 0.0549 0.0000 0.5082 1
Cs Cs1 4 0.1884 0.5000 0.5171 1
Bi Bi2 4 0.0160 0.0000 0.7904 1
Bi Bi3 4 0.0412 0.0000 0.1380 1
Bi Bi4 4 0.0900 0.5000 0.9384 1
Bi Bi5 4 0.1162 0.5000 0.2788 1
Bi Bi6 4 0.1375 0.0000 0.7499 1
Bi Bi7 4 0.1640 0.0000 0.0924 1
Bi Bi8 4 0.2135 0.5000 0.9114 1
Bi Bi9 4 0.2366 0.5000 0.2600 1
Te Te10 4 0.0081 0.5000 0.6452 1
Te Te11 4 0.0339 0.5000 0.9634 1
Te Te12 4 0.0590 0.5000 0.2800 1
Te Te13 4 0.0821 0.0000 0.7878 1
Te Te14 4 0.1058 0.0000 0.1008 1
Te Te15 4 0.1242 0.5000 0.6102 1
Te Te16 4 0.1249 0.0000 0.4207 1
Te Te17 4 0.1549 0.5000 0.9289 1
Te Te18 4 0.1769 0.5000 0.2415 1
Te Te19 4 0.2038 0.0000 0.7588 1
Te Te20 4 0.2258 0.0000 0.0755 1
Te Te21 4 0.2405 0.0000 0.4011 1
] | 0.848 | 0.0 | 0.2858 | 0.0 |
MP | BaCdGeS4 | data_[Ba32Cd32Ge32S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [Fdd2]
_cell_length_a [21.6402]
_cell_length_b [22.2422]
_cell_length_c [12.9488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [BaCdGeS4]
_chemical_formula_sum '[Ba32 Cd32 Ge32 S128]'
_cell_volume [6232.6135]
_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
[
Ba Ba0 16 0.0040 0.2485 0.2459 1
Ba Ba1 8 0.0000 0.0000 0.2514 1
Ba Ba2 8 0.0000 0.0000 0.7406 1
Cd Cd3 16 0.0755 0.3746 0.5298 1
Cd Cd4 16 0.1109 0.3760 0.9994 1
Ge Ge5 16 0.0677 0.1250 0.4577 1
Ge Ge6 16 0.1102 0.1253 0.9982 1
S S7 16 0.0236 0.3749 0.8734 1
S S8 16 0.0345 0.1241 0.1144 1
S S9 16 0.0436 0.1263 0.6250 1
S S10 16 0.0512 0.3752 0.3411 1
S S11 16 0.1151 0.2057 0.8930 1
S S12 16 0.1152 0.0456 0.8914 1
S S13 16 0.1181 0.0444 0.3954 1
S S14 16 0.1184 0.2050 0.3938 1
] | 2.673 | 0.0 | 0.5211 | 0.0 |
MP | Li4Mn3FeO8 | data_[Li12Mn9Fe3O24]
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 [R-3m]
_cell_length_a [5.9303]
_cell_length_b [5.9303]
_cell_length_c [14.6462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4Mn3FeO8]
_chemical_formula_sum '[Li12 Mn9 Fe3 O24]'
_cell_volume [446.0734]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.5000 1
Li Li1 3 -0.0000 -0.0000 0.5000 1
Mn Mn2 9 0.0000 0.5000 0.0000 1
Fe Fe3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0009 0.5005 0.2619 1
O O5 6 0.0000 0.0000 0.2448 1
] | 0.146 | 0.069 | 0.0857 | 0.0698 |
MP | Li2V3SnO8 | data_[Li6V9Sn3O24]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0358]
_cell_length_b [6.0358]
_cell_length_c [15.2565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2V3SnO8]
_chemical_formula_sum '[Li6 V9 Sn3 O24]'
_cell_volume [481.3407]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.1232 1
V V1 9 0.0000 0.5000 0.0000 1
Sn Sn2 3 -0.0000 -0.0000 0.5000 1
O O3 18 0.0269 0.5135 0.2558 1
O O4 6 0.0000 0.0000 0.2690 1
] | 0.03 | 0.045 | 0.0252 | 0.0501 |
MP | K2LiAlH6 | data_[K12Li6Al6H36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6180]
_cell_length_b [5.6180]
_cell_length_c [27.3485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2LiAlH6]
_chemical_formula_sum '[K12 Li6 Al6 H36]'
_cell_volume [747.5257]
_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
[
K K0 6 0.0000 0.0000 0.1271 1
K K1 6 0.0000 0.0000 0.2866 1
Li Li2 6 0.0000 0.0000 0.4077 1
Al Al3 3 -0.0000 -0.0000 0.5000 1
Al Al4 3 0.0000 0.0000 0.0000 1
H H5 18 0.0315 0.5157 0.7039 1
H H6 18 0.0455 0.5227 0.1274 1
] | 2.576 | 0.0 | 0.5125 | 0.0 |
MP | Ca2BClO3 | data_[Ca8B4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9837]
_cell_length_b [8.7536]
_cell_length_c [12.5166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2BClO3]
_chemical_formula_sum '[Ca8 B4 Cl4 O12]'
_cell_volume [429.4244]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2933 0.6180 0.3605 1
Ca Ca1 4 0.3295 0.1209 0.3834 1
B B2 4 0.2899 0.1336 0.6557 1
Cl Cl3 4 0.2002 0.6252 0.5871 1
O O4 4 0.1988 0.5104 0.1876 1
O O5 4 0.2242 0.2304 0.2052 1
O O6 4 0.4808 0.1410 0.5725 1
] | 4.577 | 0.0 | 0.6511 | 0.0 |
MP | RbLiB4O7 | data_[Rb8Li8B32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.8113]
_cell_length_b [11.4589]
_cell_length_c [13.0721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [RbLiB4O7]
_chemical_formula_sum '[Rb8 Li8 B32 O56]'
_cell_volume [1319.8502]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1338 0.5454 0.5998 1
Rb Rb1 4 0.1917 0.1266 0.2074 1
Li Li2 4 0.0815 0.6461 0.8813 1
Li Li3 4 0.2452 0.1728 0.6921 1
B B4 4 0.0052 0.8793 0.3555 1
B B5 4 0.0087 0.3911 0.9531 1
B B6 4 0.0653 0.2554 0.8060 1
B B7 4 0.0698 0.4025 0.3363 1
B B8 4 0.1285 0.8564 0.0208 1
B B9 4 0.1359 0.2760 0.4878 1
B B10 4 0.2005 0.9871 0.4475 1
B B11 4 0.2375 0.4218 0.8415 1
O O12 4 0.0095 0.7830 0.9737 1
O O13 4 0.0261 0.7918 0.6140 1
O O14 4 0.0331 0.1661 0.7443 1
O O15 4 0.0621 0.3488 0.0539 1
O O16 4 0.0655 0.3482 0.2330 1
O O17 4 0.0797 0.9081 0.1174 1
O O18 4 0.1279 0.9643 0.5375 1
O O19 4 0.1293 0.5237 0.3204 1
O O20 4 0.1317 0.4664 0.9090 1
O O21 4 0.1429 0.9414 0.3547 1
O O22 4 0.1734 0.9441 0.9411 1
O O23 4 0.1790 0.3303 0.3981 1
O O24 4 0.2063 0.3169 0.7901 1
O O25 4 0.2376 0.2161 0.5470 1
] | 5.141 | 0.0 | 0.6801 | 0.0 |
MP | CdHg2SeO6 | data_[Cd2Hg4Se2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9361]
_cell_length_b [7.3518]
_cell_length_c [8.0538]
_cell_angle_alpha [95.5574]
_cell_angle_beta [112.7932]
_cell_angle_gamma [114.6360]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdHg2SeO6]
_chemical_formula_sum '[Cd2 Hg4 Se2 O12]'
_cell_volume [327.3919]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.4494 0.0968 0.7839 1
Hg Hg1 2 0.0153 0.4039 0.2026 1
Hg Hg2 2 0.4920 0.6063 0.7888 1
Se Se3 2 0.0947 0.9310 0.3019 1
O O4 2 0.1478 0.1708 0.3854 1
O O5 2 0.1982 0.9189 0.1454 1
O O6 2 0.2074 0.2338 0.8183 1
O O7 2 0.2246 0.8503 0.4804 1
O O8 2 0.3467 0.7761 0.8681 1
O O9 2 0.3678 0.5787 0.2604 1
] | 0.999 | 0.017 | 0.3147 | 0.0232 |
MP | Sr(ClO2)2 | data_[Sr4Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [6.0576]
_cell_length_b [13.3007]
_cell_length_c [6.0315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [Sr(ClO2)2]
_chemical_formula_sum '[Sr4 Cl8 O16]'
_cell_volume [485.9564]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Cl Cl1 8 0.0000 0.1667 0.5000 1
O O2 16 0.1544 0.6000 0.1532 1
] | 2.428 | 0.218 | 0.4988 | 0.1661 |
MP | BaSiP4(HO7)2 | data_[Ba1Si1P4H2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6715]
_cell_length_b [6.6958]
_cell_length_c [9.1801]
_cell_angle_alpha [75.2169]
_cell_angle_beta [85.5651]
_cell_angle_gamma [75.3474]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaSiP4(HO7)2]
_chemical_formula_sum '[Ba1 Si1 P4 H2 O14]'
_cell_volume [268.5887]
_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
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Si Si1 1 0.0000 0.0000 0.5000 1
P P2 2 0.0957 0.5619 0.7384 1
P P3 2 0.4139 0.1673 0.6658 1
H H4 2 0.4544 0.4580 0.1696 1
O O5 2 0.0685 0.2279 0.3642 1
O O6 2 0.1185 0.5553 0.1669 1
O O7 2 0.1516 0.0745 0.6465 1
O O8 2 0.2872 0.4241 0.6291 1
O O9 2 0.3200 0.6073 0.8368 1
O O10 2 0.3532 0.8523 0.4591 1
O O11 2 0.4898 0.9121 0.1721 1
] | 5.748 | 0.0 | 0.7082 | 0.0 |
MP | TlGaO3 | data_[Tl4Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4983]
_cell_length_b [7.8743]
_cell_length_c [5.3524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlGaO3]
_chemical_formula_sum '[Tl4 Ga4 O12]'
_cell_volume [231.7349]
_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
[
Tl Tl0 4 0.0504 0.2500 0.9818 1
Ga Ga1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2027 0.5605 0.2008 1
O O3 4 0.0459 0.7500 0.6120 1
] | 0.932 | 0.07 | 0.3022 | 0.0706 |
MP | Li4Cr3P4O15 | data_[Li16Cr12P16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [18.1628]
_cell_length_b [10.5733]
_cell_length_c [6.4230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li4Cr3P4O15]
_chemical_formula_sum '[Li16 Cr12 P16 O60]'
_cell_volume [1233.4656]
_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 0.0089 0.0196 0.3172 1
Li Li1 4 0.0317 0.4495 0.1970 1
Li Li2 4 0.0921 0.6910 0.9512 1
Li Li3 4 0.2026 0.2564 0.3501 1
Cr Cr4 4 0.1351 0.0085 0.5977 1
Cr Cr5 4 0.1590 0.5043 0.6025 1
Cr Cr6 4 0.2485 0.7581 0.3353 1
P P7 4 0.0478 0.2694 0.6276 1
P P8 4 0.0591 0.7438 0.4527 1
P P9 4 0.1741 0.0152 0.0944 1
P P10 4 0.2009 0.4988 0.1006 1
O O11 4 0.0083 0.3698 0.4944 1
O O12 4 0.0225 0.3035 0.8696 1
O O13 4 0.0232 0.1326 0.5895 1
O O14 4 0.0462 0.8729 0.5565 1
O O15 4 0.0760 0.6424 0.6197 1
O O16 4 0.1123 0.7422 0.2697 1
O O17 4 0.1244 0.9867 0.9073 1
O O18 4 0.1251 0.0333 0.2876 1
O O19 4 0.1314 0.2849 0.6198 1
O O20 4 0.1495 0.5262 0.9161 1
O O21 4 0.1502 0.4707 0.2888 1
O O22 4 0.2202 0.1398 0.0752 1
O O23 4 0.2342 0.9078 0.1181 1
O O24 4 0.2444 0.1128 0.6232 1
O O25 4 0.2469 0.8838 0.5737 1
] | 2.617 | 0.047 | 0.5161 | 0.0518 |
MP | Sb2(SO4)3 | data_[Sb12S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.3034]
_cell_length_b [9.3034]
_cell_length_c [22.8064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sb2(SO4)3]
_chemical_formula_sum '[Sb12 S18 O72]'
_cell_volume [1709.4922]
_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
[
Sb Sb0 12 0.0000 0.0000 0.1387 1
S S1 18 0.0000 0.2953 0.7500 1
O O2 36 0.0049 0.2089 0.8038 1
O O3 36 0.0201 0.2021 0.4204 1
] | 3.101 | 0.015 | 0.5561 | 0.021 |
MP | V2O5 | data_[V8O20]
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 [Cmcm]
_cell_length_a [3.6091]
_cell_length_b [10.8339]
_cell_length_c [11.5355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [V2O5]
_chemical_formula_sum '[V8 O20]'
_cell_volume [451.0477]
_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 8 0.0000 0.2950 0.1028 1
O O1 8 0.0000 0.2494 0.5685 1
O O2 8 0.0000 0.4425 0.1149 1
O O3 4 0.0000 0.2366 0.2500 1
] | 2.421 | 0.033 | 0.4982 | 0.0392 |
MP | Li2TeO3 | data_[Li8Te4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.1512]
_cell_length_b [9.6751]
_cell_length_c [7.4772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2TeO3]
_chemical_formula_sum '[Li8 Te4 O12]'
_cell_volume [371.1878]
_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 0.2085 0.1565 0.1249 1
Te Te1 4 0.2382 0.5000 0.2977 1
O O2 8 0.1792 0.1489 0.8509 1
O O3 4 0.1293 0.5000 0.7384 1
] | 3.342 | 0.007 | 0.574 | 0.0115 |
MP | Zn4CuN3 | data_[Zn16Cu4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4171]
_cell_length_b [6.9362]
_cell_length_c [12.0579]
_cell_angle_alpha [90.0513]
_cell_angle_beta [91.1625]
_cell_angle_gamma [117.4936]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn4CuN3]
_chemical_formula_sum '[Zn16 Cu4 N12]'
_cell_volume [475.9553]
_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 1 0.0287 0.2708 0.0669 1
Zn Zn1 1 0.2185 0.4048 0.4886 1
Zn Zn2 1 0.2406 0.8388 0.5440 1
Zn Zn3 1 0.2435 0.1405 0.6906 1
Zn Zn4 1 0.3663 0.1949 0.3488 1
Zn Zn5 1 0.3686 0.0379 0.9070 1
Zn Zn6 1 0.3694 0.5987 0.2529 1
Zn Zn7 1 0.4058 0.6849 0.7347 1
Zn Zn8 1 0.4540 0.6591 0.9800 1
Zn Zn9 1 0.5017 0.1927 0.1118 1
Zn Zn10 1 0.6302 0.3555 0.5515 1
Zn Zn11 1 0.6931 0.7504 0.4781 1
Zn Zn12 1 0.7834 0.5683 0.2689 1
Zn Zn13 1 0.8394 0.1060 0.2955 1
Zn Zn14 1 0.9017 0.2348 0.8519 1
Zn Zn15 1 0.9073 0.7284 0.7457 1
Cu Cu16 1 0.1584 0.7957 0.0869 1
Cu Cu17 1 0.6909 0.4654 0.9163 1
Cu Cu18 1 0.9076 0.8951 0.9514 1
Cu Cu19 1 0.9903 0.4440 0.6508 1
N N20 1 0.1365 0.3368 0.7477 1
N N21 1 0.1556 0.3308 0.3315 1
N N22 1 0.1675 0.0651 0.0467 1
N N23 1 0.2470 0.5773 0.0991 1
N N24 1 0.2580 0.8926 0.7670 1
N N25 1 0.3221 0.1452 0.5206 1
N N26 1 0.4200 0.6812 0.5666 1
N N27 1 0.6424 0.2562 0.2584 1
N N28 1 0.6553 0.7029 0.8546 1
N N29 1 0.7032 0.7883 0.3150 1
N N30 1 0.7076 0.2202 0.9750 1
N N31 1 0.8851 0.6366 0.5794 1
] | 0.698 | 0.174 | 0.2538 | 0.1408 |
MP | Rb9Na2Al11Si13O48 | data_[Rb9Na2Al11Si13O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [12.1947]
_cell_length_b [12.2597]
_cell_length_c [12.5781]
_cell_angle_alpha [90.1499]
_cell_angle_beta [91.2958]
_cell_angle_gamma [90.9458]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb9Na2Al11Si13O48]
_chemical_formula_sum '[Rb9 Na2 Al11 Si13 O48]'
_cell_volume [1879.7201]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.2644 0.7615 0.2515 1
Rb Rb1 1 0.2903 0.2234 0.5406 1
Rb Rb2 1 0.3376 0.7981 0.6754 1
Rb Rb3 1 0.4523 0.5024 0.0227 1
Rb Rb4 1 0.5303 0.9996 0.5277 1
Rb Rb5 1 0.7478 0.2491 0.7278 1
Rb Rb6 1 0.7574 0.7434 0.7346 1
Rb Rb7 1 0.9425 0.1354 0.0721 1
Rb Rb8 1 0.9951 0.4977 0.5749 1
Na Na9 1 0.1355 0.8479 0.8299 1
Na Na10 1 0.1815 0.1668 0.8076 1
Al Al11 1 0.0004 0.3614 0.8245 1
Al Al12 1 0.0034 0.8051 0.6159 1
Al Al13 1 0.0069 0.6303 0.8294 1
Al Al14 1 0.1810 0.3635 0.0041 1
Al Al15 1 0.1824 0.0087 0.6220 1
Al Al16 1 0.1963 0.0079 0.3724 1
Al Al17 1 0.3623 0.0037 0.8326 1
Al Al18 1 0.3739 0.8149 0.9966 1
Al Al19 1 0.6337 0.9934 0.8138 1
Al Al20 1 0.8073 0.9921 0.6049 1
Al Al21 1 0.9879 0.1972 0.6110 1
Si Si22 1 0.0034 0.1900 0.3687 1
Si Si23 1 0.0076 0.8097 0.3721 1
Si Si24 1 0.1848 0.6284 0.0084 1
Si Si25 1 0.3767 0.1897 0.0145 1
Si Si26 1 0.3908 0.0072 0.1866 1
Si Si27 1 0.6318 0.8113 0.9928 1
Si Si28 1 0.6329 0.1800 0.9951 1
Si Si29 1 0.6382 0.9948 0.1737 1
Si Si30 1 0.8097 0.3779 0.0026 1
Si Si31 1 0.8140 0.6254 0.0046 1
Si Si32 1 0.8224 0.9904 0.3632 1
Si Si33 1 0.9966 0.3781 0.1875 1
Si Si34 1 0.9987 0.6218 0.1871 1
O O35 1 0.0000 0.2555 0.4805 1
O O36 1 0.0004 0.5003 0.2439 1
O O37 1 0.0068 0.7143 0.2783 1
O O38 1 0.0138 0.7464 0.4852 1
O O39 1 0.0277 0.4966 0.8018 1
O O40 1 0.1023 0.3527 0.1192 1
O O41 1 0.1070 0.3000 0.8995 1
O O42 1 0.1093 0.6369 0.1169 1
O O43 1 0.1103 0.1297 0.6359 1
O O44 1 0.1146 0.8878 0.3511 1
O O45 1 0.1178 0.6846 0.9104 1
O O46 1 0.1194 0.1284 0.3503 1
O O47 1 0.1230 0.8816 0.6499 1
O O48 1 0.2188 0.5030 0.9904 1
O O49 1 0.2559 0.0089 0.5009 1
O O50 1 0.2847 0.0322 0.7196 1
O O51 1 0.2979 0.6977 0.0368 1
O O52 1 0.3084 0.9966 0.2849 1
O O53 1 0.3117 0.3029 0.0218 1
O O54 1 0.3159 0.8758 0.8837 1
O O55 1 0.3281 0.1119 0.9196 1
O O56 1 0.3715 0.9051 0.1061 1
O O57 1 0.3755 0.1260 0.1293 1
O O58 1 0.4941 0.9883 0.7899 1
O O59 1 0.5063 0.2228 0.9909 1
O O60 1 0.5069 0.7630 0.9769 1
O O61 1 0.5202 0.0030 0.2351 1
O O62 1 0.6395 0.8845 0.1022 1
O O63 1 0.6571 0.1035 0.0997 1
O O64 1 0.6687 0.1166 0.8888 1
O O65 1 0.6781 0.8808 0.8934 1
O O66 1 0.6926 0.9878 0.6887 1
O O67 1 0.7052 0.2930 0.0132 1
O O68 1 0.7087 0.7041 0.0121 1
O O69 1 0.7399 0.9904 0.2572 1
O O70 1 0.7501 0.9892 0.4693 1
O O71 1 0.7577 0.5007 0.9972 1
O O72 1 0.8722 0.1165 0.6203 1
O O73 1 0.8771 0.3428 0.9005 1
O O74 1 0.8829 0.8760 0.6223 1
O O75 1 0.8842 0.3698 0.1119 1
O O76 1 0.8848 0.6534 0.9019 1
O O77 1 0.8871 0.6356 0.1155 1
O O78 1 0.8956 0.8799 0.3536 1
O O79 1 0.9023 0.0992 0.3512 1
O O80 1 0.9724 0.3061 0.6988 1
O O81 1 0.9809 0.2816 0.2746 1
O O82 1 0.9959 0.7006 0.7104 1
] | 2.456 | 0.115 | 0.5015 | 0.1033 |
MP | HfSnO3 | data_[Hf6Sn6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.4501]
_cell_length_b [5.4501]
_cell_length_c [20.2800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [HfSnO3]
_chemical_formula_sum '[Hf6 Sn6 O18]'
_cell_volume [521.6900]
_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
[
Hf Hf0 6 0.0000 0.0000 0.3330 1
Sn Sn1 6 0.0000 0.0000 0.1090 1
O O2 18 0.0007 0.6516 0.0548 1
] | 2.368 | 0.069 | 0.4931 | 0.0698 |
MP | NbVO4 | data_[Nb4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [5.5886]
_cell_length_b [5.6242]
_cell_length_c [9.8519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [NbVO4]
_chemical_formula_sum '[Nb4 V4 O16]'
_cell_volume [309.6556]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.2314 0.7500 1
V V1 4 0.2424 0.5000 0.5000 1
O O2 8 0.0046 0.2453 0.5458 1
O O3 8 0.2457 0.4995 0.2865 1
] | 0.647 | 0.023 | 0.2421 | 0.0295 |
MP | Ho2MgS4 | data_[Ho16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.1360]
_cell_length_b [11.1360]
_cell_length_c [11.1360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ho2MgS4]
_chemical_formula_sum '[Ho16 Mg8 S32]'
_cell_volume [1380.9727]
_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
[
Ho Ho0 16 0.1250 0.1250 0.1250 1
Mg Mg1 8 0.0000 0.0000 0.5000 1
S S2 32 0.1201 0.1201 0.8799 1
] | 1.966 | 0.0 | 0.4514 | 0.0 |
MP | Ba2La2Mn(WO6)2 | data_[Ba6La6Mn3W6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7998]
_cell_length_b [5.7998]
_cell_length_c [27.7546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2La2Mn(WO6)2]
_chemical_formula_sum '[Ba6 La6 Mn3 W6 O36]'
_cell_volume [808.5119]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.1348 1
La La1 6 0.0000 0.0000 0.2931 1
Mn Mn2 3 0.0000 0.0000 0.0000 1
W W3 6 0.0000 0.0000 0.4185 1
O O4 18 0.0004 0.5002 0.1174 1
O O5 18 0.0300 0.5150 0.2952 1
] | 1.506 | 0.074 | 0.3945 | 0.0737 |
MP | Na10(WO3)13 | data_[Na10W13O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8581]
_cell_length_b [8.8348]
_cell_length_c [14.2404]
_cell_angle_alpha [75.8170]
_cell_angle_beta [80.7824]
_cell_angle_gamma [75.0097]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na10(WO3)13]
_chemical_formula_sum '[Na10 W13 O39]'
_cell_volume [803.7315]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1535 0.9226 0.6151 1
Na Na1 2 0.2299 0.3830 0.9227 1
Na Na2 2 0.3065 0.8460 0.2303 1
Na Na3 2 0.3836 0.3075 0.5386 1
Na Na4 2 0.4612 0.7702 0.8466 1
W W5 2 0.0388 0.2305 0.1534 1
W W6 2 0.1123 0.6885 0.4611 1
W W7 2 0.1900 0.1543 0.7709 1
W W8 2 0.2697 0.6159 0.0777 1
W W9 2 0.3439 0.0772 0.3845 1
W W10 2 0.4224 0.5402 0.6919 1
W W11 1 0.5000 0.0000 0.0000 1
O O12 2 0.0382 0.2294 0.6514 1
O O13 2 0.0422 0.7280 0.1529 1
O O14 2 0.0810 0.9651 0.8044 1
O O15 2 0.1139 0.6889 0.9590 1
O O16 2 0.1166 0.1899 0.4610 1
O O17 2 0.1585 0.4273 0.1110 1
O O18 2 0.1859 0.1543 0.2655 1
O O19 2 0.2004 0.6518 0.7681 1
O O20 2 0.2295 0.8824 0.4235 1
O O21 2 0.2748 0.6135 0.5769 1
O O22 2 0.2762 0.1154 0.0757 1
O O23 2 0.3115 0.3438 0.7310 1
O O24 2 0.3509 0.0795 0.8827 1
O O25 2 0.3537 0.5764 0.3852 1
O O26 2 0.3865 0.7990 0.0400 1
O O27 2 0.4284 0.0353 0.6903 1
O O28 2 0.4293 0.5384 0.1928 1
O O29 2 0.4675 0.2721 0.3453 1
O O30 1 0.0000 0.5000 0.5000 1
O O31 1 0.5000 0.0000 0.5000 1
O O32 1 0.5000 0.5000 0.0000 1
] | 0.323 | 0.014 | 0.1524 | 0.0199 |
MP | Cs2MnV2(BrO3)2 | data_[Cs4Mn2V4Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [5.7626]
_cell_length_b [17.9896]
_cell_length_c [6.0321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Cs2MnV2(BrO3)2]
_chemical_formula_sum '[Cs4 Mn2 V4 Br4 O12]'
_cell_volume [625.3344]
_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 0.0000 0.3666 0.0557 1
Mn Mn1 2 0.0000 0.0000 0.5441 1
V V2 4 0.0000 0.1997 0.5483 1
Br Br3 2 0.0000 0.0000 0.9751 1
Br Br4 2 0.0000 0.5000 0.5273 1
O O5 4 0.0000 0.1103 0.4542 1
O O6 4 0.0000 0.2020 0.8222 1
O O7 4 0.2500 0.2500 0.4398 1
] | 1.858 | 0.015 | 0.439 | 0.021 |
MP | Nd3Bi4Au3 | data_[Nd12Bi16Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Bi 2.0200 1.6000 1.0350
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [10.3446]
_cell_length_b [10.3446]
_cell_length_c [10.3446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Nd3Bi4Au3]
_chemical_formula_sum '[Nd12 Bi16 Au12]'
_cell_volume [1106.9718]
_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 12 0.0000 0.2500 0.8750 1
Bi Bi1 16 0.0881 0.4119 0.5881 1
Au Au2 12 0.0000 0.2500 0.3750 1
] | 0.342 | 0.0 | 0.1586 | 0.0 |
MP | HgC2(SeN)2 | data_[Hg2C4Se4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1606]
_cell_length_b [4.5235]
_cell_length_c [12.4714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgC2(SeN)2]
_chemical_formula_sum '[Hg2 C4 Se4 N4]'
_cell_volume [347.1890]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.0000 0.0000 0.0000 1
Se Se1 4 0.1572 0.6665 0.1471 1
C C2 4 0.4460 0.7314 0.1241 1
N N3 4 0.3671 0.2333 0.8856 1
] | 2.21 | 0.276 | 0.4774 | 0.1968 |
MP | InCu(PSe3)2 | data_[In2Cu2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.4500]
_cell_length_b [6.4500]
_cell_length_c [13.9889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [InCu(PSe3)2]
_chemical_formula_sum '[In2 Cu2 P4 Se12]'
_cell_volume [504.0092]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0000 0.0000 0.2500 1
Cu Cu1 2 0.3333 0.6667 0.7500 1
P P2 4 0.3333 0.6667 0.3311 1
Se Se3 12 0.0070 0.3501 0.8727 1
] | 0.209 | 0.017 | 0.1117 | 0.0232 |
MP | TlHg3Sb2Br3 | data_[Tl4Hg12Sb8Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.7636]
_cell_length_b [13.5180]
_cell_length_c [13.4853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [TlHg3Sb2Br3]
_chemical_formula_sum '[Tl4 Hg12 Sb8 Br12]'
_cell_volume [1232.9657]
_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
[
Tl Tl0 4 0.0019 0.7425 0.7500 1
Hg Hg1 4 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.4643 0.0132 0.2500 1
Hg Hg3 4 0.4671 0.2500 0.0000 1
Sb Sb4 8 0.3717 0.0599 0.0563 1
Br Br5 4 0.1012 0.7500 0.0000 1
Br Br6 4 0.1031 0.5094 0.2500 1
Br Br7 4 0.4671 0.7025 0.7500 1
] | 0.647 | 0.0 | 0.2421 | 0.0 |
MP | AlICl6 | data_[Al2I2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.3543]
_cell_length_b [11.8625]
_cell_length_c [7.4360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [AlICl6]
_chemical_formula_sum '[Al2 I2 Cl12]'
_cell_volume [554.3600]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.4120 0.0917 0.4894 1
I I1 2 0.0069 0.7423 0.2010 1
Cl Cl2 2 0.2082 0.3632 0.0002 1
Cl Cl3 2 0.2359 0.6040 0.4761 1
Cl Cl4 2 0.2659 0.7111 0.0095 1
Cl Cl5 2 0.2916 0.2615 0.5482 1
Cl Cl6 2 0.3181 0.0536 0.2103 1
Cl Cl7 2 0.3190 0.9736 0.6763 1
] | 2.291 | 0.0 | 0.4856 | 0.0 |
MP | Li4Fe3Sb(PO4)4 | data_[Li4Fe3Sb1P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7708]
_cell_length_b [6.3060]
_cell_length_c [10.7539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4Fe3Sb(PO4)4]
_chemical_formula_sum '[Li4 Fe3 Sb1 P4 O16]'
_cell_volume [323.3813]
_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 0.0072 0.2489 0.9919 1
Li Li1 2 0.4933 0.2476 0.5053 1
Fe Fe2 1 0.0313 0.5000 0.7246 1
Fe Fe3 1 0.4827 0.5000 0.2052 1
Fe Fe4 1 0.5347 0.0000 0.7867 1
Sb Sb5 1 0.9250 0.0000 0.2885 1
P P6 1 0.0773 0.0000 0.6088 1
P P7 1 0.4264 0.0000 0.0784 1
P P8 1 0.5889 0.5000 0.9030 1
P P9 1 0.9131 0.5000 0.4180 1
O O10 2 0.2123 0.1990 0.6747 1
O O11 2 0.3176 0.2067 0.1432 1
O O12 2 0.7152 0.3030 0.8336 1
O O13 2 0.7631 0.3116 0.3472 1
O O14 1 0.1916 0.0000 0.4735 1
O O15 1 0.2324 0.5000 0.4084 1
O O16 1 0.2661 0.5000 0.9006 1
O O17 1 0.2845 0.0000 0.9457 1
O O18 1 0.7212 0.5000 0.0375 1
O O19 1 0.7507 0.0000 0.0705 1
O O20 1 0.7551 0.0000 0.6069 1
O O21 1 0.8016 0.5000 0.5519 1
] | 0.346 | 0.095 | 0.1599 | 0.0893 |
MP | NaMg2(SO4)3 | data_[Na4Mg8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1137]
_cell_length_b [8.6120]
_cell_length_c [9.0712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaMg2(SO4)3]
_chemical_formula_sum '[Na4 Mg8 S12 O48]'
_cell_volume [981.3864]
_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 0.2500 0.2500 0.0000 1
Mg Mg1 8 0.0999 0.7547 0.0528 1
S S2 8 0.1450 0.3922 0.2490 1
S S3 4 0.0000 0.0519 0.7500 1
O O4 8 0.0518 0.3286 0.0860 1
O O5 8 0.0609 0.0421 0.4120 1
O O6 8 0.0777 0.1545 0.7437 1
O O7 8 0.1430 0.3609 0.4063 1
O O8 8 0.1525 0.4361 0.7354 1
O O9 8 0.2418 0.3236 0.2686 1
] | 0.005 | 0.001 | 0.0061 | 0.0024 |
MP | Na2SnTeO6 | data_[Na4Sn2Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4947]
_cell_length_b [5.5640]
_cell_length_c [9.5618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2SnTeO6]
_chemical_formula_sum '[Na4 Sn2 Te2 O12]'
_cell_volume [239.2154]
_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 0.2586 0.0401 0.2503 1
Sn Sn1 2 0.5000 0.0000 0.0000 1
Te Te2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1497 0.0272 0.7410 1
O O4 4 0.2397 0.7124 0.5483 1
O O5 4 0.3351 0.1956 0.5459 1
] | 1.243 | 0.039 | 0.3559 | 0.0447 |
MP | Ga3Te3As | data_[Ga6Te6As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.1534]
_cell_length_b [16.8355]
_cell_length_c [6.0455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ga3Te3As]
_chemical_formula_sum '[Ga6 Te6 As2]'
_cell_volume [422.7341]
_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
[
Ga Ga0 2 0.0000 0.4441 0.0076 1
Ga Ga1 2 0.0000 0.6842 0.9831 1
Ga Ga2 2 0.0000 0.9331 0.9897 1
Te Te3 2 0.0000 0.0706 0.7704 1
Te Te4 2 0.0000 0.3093 0.7675 1
Te Te5 2 0.0000 0.8100 0.7335 1
As As6 2 0.0000 0.5607 0.7482 1
] | 0.176 | 0.028 | 0.0985 | 0.0345 |
MP | DyInO3 | data_[Dy6In6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.3722]
_cell_length_b [6.3722]
_cell_length_c [12.3401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [DyInO3]
_chemical_formula_sum '[Dy6 In6 O18]'
_cell_volume [433.9413]
_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
[
Dy Dy0 4 0.3333 0.6667 0.2301 1
Dy Dy1 2 0.0000 0.0000 0.2656 1
In In2 6 0.0000 0.3336 0.9959 1
O O3 6 0.0000 0.3056 0.1684 1
O O4 6 0.0000 0.3630 0.8255 1
O O5 4 0.3333 0.6667 0.0271 1
O O6 2 0.0000 0.0000 0.4620 1
] | 1.987 | 0.004 | 0.4537 | 0.0073 |
MP | ZnCrO4 | data_[Zn4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.5908]
_cell_length_b [8.4537]
_cell_length_c [6.3901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZnCrO4]
_chemical_formula_sum '[Zn4 Cr4 O16]'
_cell_volume [302.0163]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.0000 0.3581 0.2500 1
O O2 8 0.0000 0.2456 0.0417 1
O O3 8 0.2475 0.0276 0.7500 1
] | 2.091 | 0.0 | 0.465 | 0.0 |
MP | Ti3Cu2Sn(PO4)6 | data_[Ti9Cu6Sn3P18O72]
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
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 [R3]
_cell_length_a [8.6863]
_cell_length_b [8.6863]
_cell_length_c [21.3493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3Cu2Sn(PO4)6]
_chemical_formula_sum '[Ti9 Cu6 Sn3 P18 O72]'
_cell_volume [1395.0426]
_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 0.1415 1
Ti Ti1 3 0.0000 0.0000 0.3576 1
Ti Ti2 3 0.0000 0.0000 0.6416 1
Cu Cu3 3 0.0000 0.0000 0.0038 1
Cu Cu4 3 0.0000 0.0000 0.4999 1
Sn Sn5 3 0.0000 0.0000 0.8574 1
P P6 9 0.0020 0.7134 0.2502 1
P P7 9 0.0411 0.3743 0.4155 1
O O8 9 0.0069 0.8162 0.1909 1
O O9 9 0.0072 0.1904 0.6909 1
O O10 9 0.0201 0.1865 0.4157 1
O O11 9 0.0248 0.8327 0.9207 1
O O12 9 0.1386 0.4619 0.4763 1
O O13 9 0.1491 0.6701 0.9755 1
O O14 9 0.1677 0.4793 0.7481 1
O O15 9 0.1693 0.6923 0.2490 1
] | 0.565 | 0.018 | 0.222 | 0.0243 |
MP | LiMn3(P3O10)2 | data_[Li4Mn12P24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [10.2096]
_cell_length_b [13.3364]
_cell_length_c [12.0126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [LiMn3(P3O10)2]
_chemical_formula_sum '[Li4 Mn12 P24 O80]'
_cell_volume [1635.6359]
_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 0.0690 0.5000 0.0000 1
Mn Mn1 4 0.0000 0.2383 0.7500 1
Mn Mn2 4 0.0000 0.2936 0.2500 1
Mn Mn3 4 0.1414 0.0000 0.5000 1
P P4 8 0.0562 0.2079 0.0127 1
P P5 8 0.2314 0.1368 0.1797 1
P P6 8 0.2471 0.4372 0.2231 1
O O7 8 0.0283 0.2994 0.0890 1
O O8 8 0.0383 0.1235 0.4737 1
O O9 8 0.0811 0.2466 0.8953 1
O O10 8 0.1245 0.3531 0.6984 1
O O11 8 0.1266 0.3955 0.2842 1
O O12 8 0.1367 0.1921 0.2569 1
O O13 8 0.1407 0.1340 0.7020 1
O O14 8 0.1952 0.0195 0.1875 1
O O15 8 0.2001 0.1655 0.0529 1
O O16 8 0.2068 0.4930 0.1166 1
] | 0.616 | 0.04 | 0.2347 | 0.0456 |
MP | Li6Mn5Fe(BO3)6 | data_[Li12Mn10Fe2B12O36]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.2649]
_cell_length_b [12.7397]
_cell_length_c [8.2751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li6Mn5Fe(BO3)6]
_chemical_formula_sum '[Li12 Mn10 Fe2 B12 O36]'
_cell_volume [754.9631]
_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 0.3010 0.2498 0.2838 1
Li Li1 2 0.7155 0.2498 0.0166 1
Li Li2 2 0.9821 0.2498 0.6985 1
Li Li3 1 0.3014 0.5000 0.2841 1
Li Li4 1 0.3016 0.0000 0.2839 1
Li Li5 1 0.7150 0.0000 0.0162 1
Li Li6 1 0.7161 0.5000 0.0171 1
Li Li7 1 0.9818 0.0000 0.6980 1
Li Li8 1 0.9824 0.5000 0.6987 1
Mn Mn9 2 0.0117 0.3750 0.3711 1
Mn Mn10 2 0.0120 0.1250 0.3718 1
Mn Mn11 2 0.3593 0.3751 0.9880 1
Mn Mn12 2 0.3602 0.1250 0.9882 1
Mn Mn13 2 0.6289 0.3738 0.6408 1
Fe Fe14 2 0.6327 0.1243 0.6406 1
B B15 2 0.0001 0.3750 0.0001 1
B B16 2 0.3343 0.2493 0.6664 1
B B17 2 0.6666 0.2488 0.3344 1
B B18 2 0.9978 0.1249 0.9995 1
B B19 1 0.3335 0.5000 0.6666 1
B B20 1 0.3356 0.0000 0.6658 1
B B21 1 0.6666 0.5000 0.3335 1
B B22 1 0.6671 0.0000 0.3355 1
O O23 2 0.1914 0.1250 0.1126 1
O O24 2 0.1937 0.3749 0.1159 1
O O25 2 0.2223 0.2498 0.4728 1
O O26 2 0.2516 0.2499 0.7778 1
O O27 2 0.5278 0.2485 0.7479 1
O O28 2 0.5592 0.2500 0.1410 1
O O29 2 0.5805 0.2468 0.4422 1
O O30 2 0.8601 0.2501 0.4202 1
O O31 2 0.8838 0.1249 0.0789 1
O O32 2 0.8843 0.3749 0.0779 1
O O33 2 0.9167 0.1245 0.8051 1
O O34 2 0.9225 0.3749 0.8067 1
O O35 1 0.2222 0.0000 0.4723 1
O O36 1 0.2224 0.5000 0.4730 1
O O37 1 0.2506 0.5000 0.7777 1
O O38 1 0.2533 0.0000 0.7779 1
O O39 1 0.5273 0.5000 0.7492 1
O O40 1 0.5289 0.0000 0.7461 1
O O41 1 0.5589 0.0000 0.1420 1
O O42 1 0.5595 0.5000 0.1400 1
O O43 1 0.5805 0.5000 0.4410 1
O O44 1 0.5819 0.0000 0.4439 1
O O45 1 0.8602 0.5000 0.4196 1
O O46 1 0.8606 0.0000 0.4202 1
] | 2.611 | 0.004 | 0.5156 | 0.0073 |
MP | LiVPO4 | data_[Li8V8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [5.6574]
_cell_length_b [11.5352]
_cell_length_c [9.4194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [LiVPO4]
_chemical_formula_sum '[Li8 V8 P8 O32]'
_cell_volume [614.7049]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.0000 0.9403 1
V V1 8 0.0000 0.0000 0.3160 1
P P2 8 0.0000 0.0000 0.6277 1
O O3 16 0.0836 0.1776 0.9731 1
O O4 16 0.0990 0.3251 0.7724 1
] | 2.762 | 0.083 | 0.5287 | 0.0805 |
MP | Li7Mn11O24 | data_[Li7Mn11O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8144]
_cell_length_b [8.5369]
_cell_length_c [10.0326]
_cell_angle_alpha [113.3910]
_cell_angle_beta [106.2523]
_cell_angle_gamma [90.1078]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li7Mn11O24]
_chemical_formula_sum '[Li7 Mn11 O24]'
_cell_volume [435.1732]
_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 0.1009 0.7356 0.7021 1
Li Li1 2 0.2478 0.6173 0.9945 1
Li Li2 2 0.4240 0.0432 0.3410 1
Li Li3 1 0.0000 0.5000 0.5000 1
Mn Mn4 2 0.1654 0.1806 0.8370 1
Mn Mn5 2 0.1736 0.6579 0.3365 1
Mn Mn6 2 0.3353 0.3417 0.6638 1
Mn Mn7 2 0.3402 0.3396 0.1730 1
Mn Mn8 1 0.0000 0.0000 0.0000 1
Mn Mn9 1 0.0000 0.0000 0.5000 1
Mn Mn10 1 0.5000 0.0000 0.0000 1
O O11 2 0.0102 0.2759 0.5179 1
O O12 2 0.0293 0.2482 0.0037 1
O O13 2 0.1403 0.8924 0.3312 1
O O14 2 0.1533 0.3932 0.8156 1
O O15 2 0.1648 0.4287 0.3169 1
O O16 2 0.1716 0.9581 0.8538 1
O O17 2 0.3044 0.1074 0.6677 1
O O18 2 0.3443 0.5769 0.1847 1
O O19 2 0.3450 0.5715 0.6864 1
O O20 2 0.3458 0.1058 0.1604 1
O O21 2 0.4659 0.2552 0.9971 1
O O22 2 0.4857 0.7384 0.4728 1
] | 0.91 | 0.041 | 0.298 | 0.0465 |
MP | Li3Fe2(CO3)4 | data_[Li6Fe4C8O24]
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
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 [7.1263]
_cell_length_b [9.7257]
_cell_length_c [8.4650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3Fe2(CO3)4]
_chemical_formula_sum '[Li6 Fe4 C8 O24]'
_cell_volume [552.7661]
_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 0.2486 0.1060 0.5932 1
Li Li1 2 0.2539 0.8925 0.9094 1
Li Li2 2 0.3131 0.1825 0.1871 1
Fe Fe3 2 0.2002 0.6327 0.6762 1
Fe Fe4 2 0.2969 0.3692 0.8116 1
C C5 2 0.0012 0.8853 0.5321 1
C C6 2 0.0298 0.0141 0.1155 1
C C7 2 0.4736 0.9839 0.3931 1
C C8 2 0.4974 0.1119 0.9678 1
O O9 2 0.0080 0.1190 0.2054 1
O O10 2 0.0271 0.5172 0.4859 1
O O11 2 0.0817 0.4048 0.9036 1
O O12 2 0.0978 0.2993 0.5809 1
O O13 2 0.1333 0.8412 0.6688 1
O O14 2 0.1658 0.0221 0.0489 1
O O15 2 0.3626 0.9755 0.4796 1
O O16 2 0.3646 0.1581 0.8330 1
O O17 2 0.4087 0.6982 0.9154 1
O O18 2 0.4520 0.6071 0.6284 1
O O19 2 0.4747 0.4805 0.0144 1
O O20 2 0.4837 0.3786 0.6838 1
] | 1.266 | 0.086 | 0.3595 | 0.0827 |
MP | HBr | data_[H4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [3.3538]
_cell_length_b [8.0776]
_cell_length_c [8.5088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [HBr]
_chemical_formula_sum '[H4 Br4]'
_cell_volume [230.5082]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0000 0.0000 0.0000 1
Br Br1 4 0.0000 0.0000 0.5000 1
] | 1.483 | 0.31 | 0.3913 | 0.2136 |
MP | LiZrPCO7 | data_[Li2Zr2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
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 [5.6827]
_cell_length_b [6.6309]
_cell_length_c [8.8992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiZrPCO7]
_chemical_formula_sum '[Li2 Zr2 P2 C2 O14]'
_cell_volume [335.2049]
_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 0.2541 0.4324 0.8436 1
Zr Zr1 2 0.2039 0.7546 0.3416 1
P P2 2 0.2786 0.2582 0.4482 1
C C3 2 0.2616 0.7561 0.0524 1
O O4 2 0.0514 0.7736 0.1154 1
O O5 2 0.1509 0.2735 0.6008 1
O O6 2 0.1978 0.0680 0.3638 1
O O7 2 0.2138 0.4423 0.3497 1
O O8 2 0.2940 0.7067 0.9212 1
O O9 2 0.4363 0.7853 0.1563 1
O O10 2 0.4539 0.7513 0.5168 1
] | 4.169 | 0.053 | 0.6279 | 0.0569 |
MP | LiCoSiO4 | data_[Li12Co12Si12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6378]
_cell_length_b [8.0131]
_cell_length_c [17.3447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCoSiO4]
_chemical_formula_sum '[Li12 Co12 Si12 O48]'
_cell_volume [1043.2950]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1364 0.5337 0.4044 1
Li Li1 4 0.2193 0.5282 0.9428 1
Li Li2 4 0.4944 0.1510 0.2494 1
Co Co3 4 0.1404 0.7307 0.0948 1
Co Co4 4 0.1796 0.2096 0.2714 1
Co Co5 4 0.4559 0.2261 0.0712 1
Si Si6 4 0.1439 0.1632 0.5934 1
Si Si7 4 0.1897 0.6742 0.7745 1
Si Si8 4 0.4672 0.6685 0.5765 1
O O9 4 0.0336 0.7267 0.4738 1
O O10 4 0.0657 0.7089 0.3008 1
O O11 4 0.0698 0.5170 0.1073 1
O O12 4 0.0880 0.6353 0.6667 1
O O13 4 0.2284 0.0029 0.3288 1
O O14 4 0.2583 0.2353 0.1872 1
O O15 4 0.2718 0.1297 0.5485 1
O O16 4 0.3153 0.1436 0.8618 1
O O17 4 0.3654 0.0121 0.0386 1
O O18 4 0.3796 0.7294 0.3061 1
O O19 4 0.3876 0.7397 0.1343 1
O O20 4 0.4193 0.7182 0.9882 1
] | 1.413 | 0.092 | 0.3814 | 0.0871 |
MP | Na2CeF6 | data_[Na2Ce1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [6.0359]
_cell_length_b [6.0359]
_cell_length_c [3.7885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Na2CeF6]
_chemical_formula_sum '[Na2 Ce1 F6]'
_cell_volume [119.5322]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.3968 1
Ce Ce1 1 0.0000 0.0000 0.0000 1
F F2 3 0.0000 0.2516 0.5000 1
F F3 3 0.0000 0.6334 0.0000 1
] | 2.226 | 0.0 | 0.4791 | 0.0 |
MP | AgBr | data_[Ag2Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.1122]
_cell_length_b [4.1547]
_cell_length_c [5.8458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AgBr]
_chemical_formula_sum '[Ag2 Br2]'
_cell_volume [99.8543]
_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
[
Ag Ag0 2 0.2085 0.7500 0.2399 1
Br Br1 2 0.2769 0.7500 0.7446 1
] | 0.699 | 0.072 | 0.2541 | 0.0722 |
MP | Li4Mn3Cr(PO4)4 | data_[Li4Mn3Cr1P4O16]
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
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7914]
_cell_length_b [6.2261]
_cell_length_c [10.4744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4Mn3Cr(PO4)4]
_chemical_formula_sum '[Li4 Mn3 Cr1 P4 O16]'
_cell_volume [312.4232]
_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 0.5004 0.2488 0.5011 1
Li Li1 2 0.9970 0.2493 0.9985 1
Mn Mn2 1 0.4707 0.5000 0.2185 1
Mn Mn3 1 0.5302 0.0000 0.7821 1
Mn Mn4 1 0.9703 0.0000 0.2808 1
Cr Cr5 1 0.0482 0.5000 0.7160 1
P P6 1 0.0881 0.0000 0.5919 1
P P7 1 0.4077 0.0000 0.0924 1
P P8 1 0.5887 0.5000 0.9048 1
P P9 1 0.9141 0.5000 0.4100 1
O O10 2 0.2222 0.1978 0.6621 1
O O11 2 0.2772 0.1994 0.1616 1
O O12 2 0.7185 0.2985 0.8394 1
O O13 2 0.7772 0.3010 0.3413 1
O O14 1 0.2095 0.0000 0.4548 1
O O15 1 0.2351 0.5000 0.4048 1
O O16 1 0.2651 0.5000 0.8960 1
O O17 1 0.2840 0.0000 0.9543 1
O O18 1 0.7041 0.5000 0.0449 1
O O19 1 0.7294 0.0000 0.0976 1
O O20 1 0.7668 0.0000 0.5941 1
O O21 1 0.8033 0.5000 0.5493 1
] | 2.458 | 0.003 | 0.5017 | 0.0058 |
MP | PH3NF5 | data_[P4H12N4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8667]
_cell_length_b [9.3989]
_cell_length_c [9.8367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH3NF5]
_chemical_formula_sum '[P4 H12 N4 F20]'
_cell_volume [396.1635]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1265 0.1114 0.2489 1
H H1 4 0.3664 0.6580 0.0309 1
H H2 4 0.3710 0.2265 0.9669 1
H H3 4 0.4749 0.7037 0.6509 1
N N4 4 0.4476 0.2212 0.3991 1
F F5 4 0.1216 0.7242 0.2432 1
F F6 4 0.1244 0.0200 0.3896 1
F F7 4 0.1413 0.2107 0.1149 1
F F8 4 0.1531 0.5176 0.3800 1
F F9 4 0.3920 0.0069 0.2479 1
] | 7.067 | 0.0 | 0.7607 | 0.0 |
MP | Ag2Hg7(P4I3)2 | data_[Ag4Hg14P16I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4363]
_cell_length_b [11.2310]
_cell_length_c [8.5336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ag2Hg7(P4I3)2]
_chemical_formula_sum '[Ag4 Hg14 P16 I12]'
_cell_volume [1256.2831]
_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
[
Ag Ag0 4 0.2500 0.2500 0.5000 1
Hg Hg1 8 0.0470 0.3175 0.7655 1
Hg Hg2 4 0.2280 0.5000 0.1322 1
Hg Hg3 2 0.0000 0.0000 0.0000 1
P P4 8 0.0790 0.1574 0.5790 1
P P5 4 0.0616 0.5000 0.9343 1
P P6 4 0.0853 0.0000 0.7422 1
I I7 8 0.1612 0.1988 0.1483 1
I I8 4 0.1462 0.5000 0.4649 1
] | 0.744 | 0.013 | 0.264 | 0.0188 |
MP | PaAgO3 | data_[Pa1Ag1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3466]
_cell_length_b [4.3466]
_cell_length_c [4.3466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [PaAgO3]
_chemical_formula_sum '[Pa1 Ag1 O3]'
_cell_volume [82.1223]
_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
[
Pa Pa0 1 0.5000 0.5000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.915 | 0.0 | 0.299 | 0.0 |
MP | SnPbS2 | data_[Sn3Pb3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1929]
_cell_length_b [4.1929]
_cell_length_c [20.5600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SnPbS2]
_chemical_formula_sum '[Sn3 Pb3 S6]'
_cell_volume [313.0231]
_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
[
Sn Sn0 3 -0.0000 -0.0000 0.5000 1
Pb Pb1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2472 1
] | 0.002 | 0.025 | 0.0029 | 0.0315 |
MP | Sr3NbGa3(SiO7)2 | data_[Sr3Nb1Ga3Si2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.4078]
_cell_length_b [8.4078]
_cell_length_c [5.1498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Sr3NbGa3(SiO7)2]
_chemical_formula_sum '[Sr3 Nb1 Ga3 Si2 O14]'
_cell_volume [315.2736]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.4278 0.0000 1
Nb Nb1 1 0.0000 0.0000 0.0000 1
Ga Ga2 3 0.0000 0.7435 0.5000 1
Si Si3 2 0.3333 0.6667 0.4659 1
O O4 6 0.0975 0.2233 0.7689 1
O O5 6 0.1644 0.6872 0.3308 1
O O6 2 0.3333 0.6667 0.7784 1
] | 3.424 | 0.0 | 0.5799 | 0.0 |
MP | Sr7Mn4O15 | data_[Sr14Mn8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.8945]
_cell_length_b [9.7704]
_cell_length_c [10.5889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Sr7Mn4O15]
_chemical_formula_sum '[Sr14 Mn8 O30]'
_cell_volume [713.0130]
_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 0.0023 0.4351 0.5356 1
Sr Sr1 2 0.1792 0.2508 0.8338 1
Sr Sr2 2 0.3517 0.1011 0.1959 1
Sr Sr3 2 0.4993 0.2441 0.5050 1
Sr Sr4 2 0.6479 0.4024 0.8040 1
Sr Sr5 2 0.8225 0.2518 0.1676 1
Sr Sr6 2 0.9989 0.0632 0.4639 1
Mn Mn7 2 0.2206 0.4166 0.2795 1
Mn Mn8 2 0.4242 0.4180 0.0740 1
Mn Mn9 2 0.5763 0.0835 0.9240 1
Mn Mn10 2 0.7808 0.0803 0.7191 1
O O11 2 0.0260 0.0004 0.2078 1
O O12 2 0.1597 0.3322 0.1161 1
O O13 2 0.1606 0.2666 0.3787 1
O O14 2 0.3156 0.4752 0.9162 1
O O15 2 0.3214 0.4251 0.6632 1
O O16 2 0.3372 0.0037 0.9532 1
O O17 2 0.4926 0.3484 0.2429 1
O O18 2 0.4964 0.2525 0.9938 1
O O19 2 0.5076 0.1491 0.7518 1
O O20 2 0.6642 0.4973 0.0470 1
O O21 2 0.6794 0.0753 0.3373 1
O O22 2 0.6827 0.0303 0.0834 1
O O23 2 0.8399 0.1670 0.8813 1
O O24 2 0.8416 0.2305 0.6201 1
O O25 2 0.9745 0.4977 0.2910 1
] | 1.575 | 0.001 | 0.4038 | 0.0024 |
MP | FeWO4 | data_[Fe2W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.8203]
_cell_length_b [5.7695]
_cell_length_c [5.1153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [FeWO4]
_chemical_formula_sum '[Fe2 W2 O8]'
_cell_volume [142.2453]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.5000 0.3340 0.2500 1
W W1 2 0.0000 0.1728 0.7500 1
O O2 4 0.2112 0.1100 0.4332 1
O O3 4 0.2555 0.3735 0.8931 1
] | 2.401 | 0.0 | 0.4963 | 0.0 |
MP | CSeN | data_[C8Se8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0831]
_cell_length_b [6.5357]
_cell_length_c [15.7025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CSeN]
_chemical_formula_sum '[C8 Se8 N8]'
_cell_volume [521.6651]
_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
[
Se Se0 4 0.0755 0.5215 0.3913 1
C C1 4 0.1176 0.7916 0.7213 1
Se Se2 4 0.1385 0.3355 0.1503 1
C C3 4 0.1490 0.9629 0.0190 1
N N4 4 0.0443 0.3606 0.7340 1
N N5 4 0.2124 0.0784 0.4617 1
] | 2.199 | 0.296 | 0.4763 | 0.2068 |
MP | Na2ZnCl4 | data_[Na8Zn4Cl16]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.9300]
_cell_length_b [8.1449]
_cell_length_c [6.4709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2ZnCl4]
_chemical_formula_sum '[Na8 Zn4 Cl16]'
_cell_volume [734.1725]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Na Na1 4 0.2317 0.7500 0.4962 1
Zn Zn2 4 0.0906 0.2500 0.4136 1
Cl Cl3 8 0.1648 0.0267 0.2617 1
Cl Cl4 4 0.0617 0.7500 0.7310 1
Cl Cl5 4 0.0923 0.2500 0.7643 1
] | 4.576 | 0.0 | 0.651 | 0.0 |
MP | Na3Si2PO8 | data_[Na12Si8P4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
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 [7.2648]
_cell_length_b [11.2144]
_cell_length_c [11.3353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na3Si2PO8]
_chemical_formula_sum '[Na12 Si8 P4 O32]'
_cell_volume [923.4932]
_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 0.0283 0.6646 0.5056 1
Na Na1 4 0.1345 0.4759 0.9280 1
Na Na2 4 0.2164 0.9274 0.0128 1
Si Si3 4 0.1228 0.3685 0.6271 1
Si Si4 4 0.2203 0.8222 0.7190 1
P P5 4 0.1176 0.7236 0.2370 1
O O6 4 0.0752 0.8095 0.8319 1
O O7 4 0.0776 0.1623 0.2956 1
O O8 4 0.0945 0.4588 0.5238 1
O O9 4 0.1640 0.3097 0.0539 1
O O10 4 0.1770 0.9291 0.6313 1
O O11 4 0.2190 0.7435 0.1044 1
O O12 4 0.2193 0.6845 0.6645 1
O O13 4 0.2469 0.3980 0.7524 1
] | 3.155 | 0.668 | 0.5602 | 0.3562 |
MP | TbTaO4 | data_[Tb4Ta4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.0935]
_cell_length_b [11.1053]
_cell_length_c [5.1233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TbTaO4]
_chemical_formula_sum '[Tb4 Ta4 O16]'
_cell_volume [304.9613]
_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 0.0000 0.3696 0.7500 1
Ta Ta1 4 0.0000 0.1036 0.2500 1
O O2 8 0.1583 0.2097 0.1611 1
O O3 8 0.2445 0.0318 0.7065 1
] | 4.124 | 0.004 | 0.6253 | 0.0073 |
MP | SrAlH3 | data_[Sr1Al1H3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5855]
_cell_length_b [4.5855]
_cell_length_c [4.5855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrAlH3]
_chemical_formula_sum '[Sr1 Al1 H3]'
_cell_volume [96.4160]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.5000 0.5000 0.5000 1
Al Al1 1 0.0000 0.0000 0.0000 1
H H2 3 0.0000 0.5000 0.5000 1
] | 0.074 | 0.699 | 0.0511 | 0.3664 |
MP | CsHoZnSe3 | data_[Cs4Ho4Zn4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ho 1.2300 1.7500 1.0410
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1717]
_cell_length_b [16.2966]
_cell_length_c [11.0026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsHoZnSe3]
_chemical_formula_sum '[Cs4 Ho4 Zn4 Se12]'
_cell_volume [748.0052]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2579 0.7500 1
Ho Ho1 4 0.0000 0.0000 0.0000 1
Zn Zn2 4 0.0000 0.4603 0.2500 1
Se Se3 8 0.0000 0.3842 0.0577 1
Se Se4 4 0.0000 0.0537 0.2500 1
] | 2.13 | 0.0 | 0.4692 | 0.0 |
MP | Li2TiCo3O8 | data_[Li16Ti8Co24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.0394]
_cell_length_b [12.0580]
_cell_length_c [8.1669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2TiCo3O8]
_chemical_formula_sum '[Li16 Ti8 Co24 O64]'
_cell_volume [1185.5983]
_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 0.1254 0.6242 0.6186 1
Li Li1 4 0.1258 0.8775 0.8790 1
Li Li2 4 0.1266 0.1252 0.6294 1
Li Li3 4 0.1285 0.3748 0.8690 1
Ti Ti4 4 0.1325 0.2457 0.2576 1
Ti Ti5 2 0.0000 0.6163 0.0000 1
Ti Ti6 2 0.0000 0.8886 0.5000 1
Co Co7 4 0.1219 0.7514 0.2478 1
Co Co8 4 0.1229 0.9980 0.2444 1
Co Co9 4 0.1274 0.5023 0.2531 1
Co Co10 4 0.2445 0.1263 0.9919 1
Co Co11 4 0.2481 0.3760 0.5023 1
Co Co12 2 0.0000 0.1293 0.0000 1
Co Co13 2 0.0000 0.3735 0.5000 1
O O14 4 0.0058 0.8758 0.2634 1
O O15 4 0.0093 0.3729 0.2768 1
O O16 4 0.0130 0.6304 0.2392 1
O O17 4 0.0134 0.1287 0.2389 1
O O18 4 0.1187 0.2416 0.0117 1
O O19 4 0.1199 0.5127 0.0097 1
O O20 4 0.1207 0.0161 0.0075 1
O O21 4 0.1222 0.9874 0.4913 1
O O22 4 0.1224 0.7411 0.0240 1
O O23 4 0.1241 0.2601 0.4907 1
O O24 4 0.1246 0.7615 0.4736 1
O O25 4 0.1260 0.4854 0.4880 1
O O26 4 0.2300 0.8738 0.2562 1
O O27 4 0.2347 0.3694 0.2565 1
O O28 4 0.2382 0.1301 0.2361 1
O O29 4 0.2396 0.6225 0.2365 1
] | 0.145 | 0.093 | 0.0853 | 0.0879 |
MP | Na2CeH2C5O11 | data_[Na8Ce4H8C20O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
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 [7.8997]
_cell_length_b [11.7230]
_cell_length_c [13.0554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2CeH2C5O11]
_chemical_formula_sum '[Na8 Ce4 H8 C20 O44]'
_cell_volume [1092.3459]
_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 0.2153 0.2051 0.5745 1
Na Na1 4 0.2196 0.1883 0.8340 1
Ce Ce2 4 0.2980 0.6854 0.6737 1
H H3 4 0.0062 0.0905 0.3652 1
H H4 4 0.2019 0.0695 0.3665 1
C C5 4 0.0819 0.0267 0.9901 1
C C6 4 0.1763 0.7216 0.8974 1
C C7 4 0.3887 0.7432 0.9476 1
C C8 4 0.3956 0.5320 0.2271 1
C C9 4 0.4136 0.0786 0.2612 1
O O10 4 0.0445 0.1179 0.9308 1
O O11 4 0.0948 0.7025 0.7916 1
O O12 4 0.1016 0.7239 0.9660 1
O O13 4 0.1388 0.1131 0.4045 1
O O14 4 0.2384 0.5222 0.5337 1
O O15 4 0.2604 0.6022 0.1974 1
O O16 4 0.2962 0.0057 0.2641 1
O O17 4 0.3871 0.0740 0.7458 1
O O18 4 0.3892 0.1854 0.2521 1
O O19 4 0.4665 0.7172 0.5473 1
O O20 4 0.4708 0.7185 0.8860 1
] | 0.202 | 0.034 | 0.109 | 0.0402 |
MP | Cs2InAgCl6 | data_[Cs8In4Ag4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6804]
_cell_length_b [10.6804]
_cell_length_c [10.6804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2InAgCl6]
_chemical_formula_sum '[Cs8 In4 Ag4 Cl24]'
_cell_volume [1218.3233]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2406 1
] | 1.342 | 0.0 | 0.371 | 0.0 |
MP | BaSrHg2 | data_[Ba2Sr2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.2019]
_cell_length_b [14.5810]
_cell_length_c [17.6278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaSrHg2]
_chemical_formula_sum '[Ba2 Sr2 Hg4]'
_cell_volume [3393.3071]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.0000 1
Sr Sr1 2 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.0000 0.2452 0.0000 1
] | 0.014 | 1.311 | 0.0138 | 0.5285 |
MP | NaIO4 | data_[Na4I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.4575]
_cell_length_b [3.8791]
_cell_length_c [9.2363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaIO4]
_chemical_formula_sum '[Na4 I4 O16]'
_cell_volume [416.8084]
_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 0.1094 0.2857 0.9025 1
I I1 4 0.2007 0.8658 0.2800 1
O O2 4 0.0613 0.7557 0.6985 1
O O3 4 0.0847 0.1820 0.1848 1
O O4 4 0.1788 0.6702 0.5983 1
O O5 4 0.2136 0.7769 0.0961 1
] | 0.73 | 0.362 | 0.261 | 0.2379 |
MP | KRuN | data_[K3Ru3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ru 2.2000 1.3000 0.6610
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.2872]
_cell_length_b [3.2872]
_cell_length_c [16.8087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KRuN]
_chemical_formula_sum '[K3 Ru3 N3]'
_cell_volume [157.2908]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.7962 1
Ru Ru1 3 0.0000 0.0000 0.3008 1
N N2 3 0.0000 0.0000 0.9932 1
] | 0.565 | 0.123 | 0.222 | 0.1087 |
MP | La2O3 | data_[La12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7637]
_cell_length_b [3.7981]
_cell_length_c [9.2243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2O3]
_chemical_formula_sum '[La12 O18]'
_cell_volume [508.8999]
_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 4 0.0330 0.0000 0.8120 1
La La1 4 0.1345 0.5000 0.4925 1
La La2 4 0.1904 0.5000 0.1383 1
O O3 4 0.0258 0.5000 0.6566 1
O O4 4 0.1281 0.0000 0.2863 1
O O5 4 0.1759 0.0000 0.9749 1
O O6 4 0.2003 0.0000 0.6273 1
O O7 2 0.0000 0.5000 0.0000 1
] | 3.411 | 0.031 | 0.579 | 0.0374 |
MP | Sr2B5ClO9 | data_[Sr8B20Cl4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnn2]
_cell_length_a [11.4543]
_cell_length_b [11.5403]
_cell_length_c [6.5668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [34]
_chemical_formula_structural [Sr2B5ClO9]
_chemical_formula_sum '[Sr8 B20 Cl4 O36]'
_cell_volume [868.0349]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0441 0.2525 0.0060 1
Sr Sr1 4 0.2415 0.0265 0.3416 1
B B2 4 0.0065 0.7506 0.4742 1
B B3 4 0.1784 0.7736 0.7003 1
B B4 4 0.2057 0.6880 0.3482 1
B B5 4 0.2151 0.2934 0.5301 1
B B6 4 0.2349 0.4642 0.3085 1
Cl Cl7 2 0.0000 0.0000 0.1488 1
Cl Cl8 2 0.0000 0.5000 0.9037 1
O O9 4 0.0503 0.7814 0.6605 1
O O10 4 0.0782 0.7123 0.3202 1
O O11 4 0.1102 0.2369 0.4294 1
O O12 4 0.1857 0.7443 0.9169 1
O O13 4 0.2082 0.4232 0.4987 1
O O14 4 0.2220 0.2787 0.7502 1
O O15 4 0.2339 0.8876 0.6536 1
O O16 4 0.2339 0.6848 0.5687 1
O O17 4 0.2340 0.5773 0.2483 1
] | 5.336 | 0.0 | 0.6895 | 0.0 |
MP | Y3Mg2MoS8 | data_[Y9Mg6Mo3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8383]
_cell_length_b [7.8383]
_cell_length_c [18.7414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Y3Mg2MoS8]
_chemical_formula_sum '[Y9 Mg6 Mo3 S24]'
_cell_volume [997.1897]
_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
[
Y Y0 9 0.0000 0.5000 0.0000 1
Mg Mg1 6 0.0000 0.0000 0.1253 1
Mo Mo2 3 -0.0000 -0.0000 0.5000 1
S S3 18 0.0226 0.5113 0.2453 1
S S4 6 0.0000 0.0000 0.2549 1
] | 0.519 | 0.113 | 0.2101 | 0.1019 |
MP | Cs3YO3 | data_[Cs12Y4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [8.0296]
_cell_length_b [12.9849]
_cell_length_c [7.6857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0004]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3YO3]
_chemical_formula_sum '[Cs12 Y4 O12]'
_cell_volume [786.6164]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2113 0.5000 1
Cs Cs1 4 0.0000 0.2621 0.0000 1
Cs Cs2 4 0.1427 0.5000 0.3508 1
Y Y3 4 0.1740 0.0000 0.1501 1
O O4 8 0.1972 0.3653 0.7357 1
O O5 4 0.1010 0.0000 0.8570 1
] | 2.486 | 0.012 | 0.5043 | 0.0176 |
MP | NaMnVO4 | data_[Na4Mn4V4O16]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7122]
_cell_length_b [6.9546]
_cell_length_c [5.3830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaMnVO4]
_chemical_formula_sum '[Na4 Mn4 V4 O16]'
_cell_volume [363.5932]
_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 0.1481 0.7500 0.4856 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
V V2 4 0.1801 0.2500 0.4794 1
O O3 8 0.1149 0.0528 0.3252 1
O O4 4 0.1221 0.2500 0.7903 1
O O5 4 0.1372 0.7500 0.9386 1
] | 2.362 | 0.0 | 0.4925 | 0.0 |
MP | K2ZnN12 | data_[K16Zn8N96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.3782]
_cell_length_b [14.5336]
_cell_length_c [11.8217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K2ZnN12]
_chemical_formula_sum '[K16 Zn8 N96]'
_cell_volume [1954.9079]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2016 0.6565 0.7493 1
K K1 8 0.2423 0.6058 0.0826 1
Zn Zn2 8 0.2479 0.6138 0.4252 1
N N3 8 0.0402 0.5206 0.6401 1
N N4 8 0.0402 0.7091 0.4866 1
N N5 8 0.0461 0.5849 0.9116 1
N N6 8 0.0469 0.6802 0.2156 1
N N7 8 0.0551 0.1729 0.2919 1
N N8 8 0.0555 0.0831 0.5755 1
N N9 8 0.0611 0.0099 0.8661 1
N N10 8 0.0621 0.2075 0.0108 1
N N11 8 0.1460 0.7150 0.4865 1
N N12 8 0.1604 0.1673 0.2949 1
N N13 8 0.1609 0.0796 0.5667 1
N N14 8 0.1669 0.0027 0.8709 1
] | 3.711 | 0.17 | 0.5994 | 0.1384 |
MP | Fe2As2H2PbO10 | data_[Fe4As4H4Pb2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2394]
_cell_length_b [6.3211]
_cell_length_c [7.7331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe2As2H2PbO10]
_chemical_formula_sum '[Fe4 As4 H4 Pb2 O20]'
_cell_volume [411.7914]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2500 0.2500 0.5000 1
As As1 4 0.0814 0.5000 0.7856 1
H H2 4 0.2053 0.0000 0.7317 1
Pb Pb3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0360 0.2755 0.2673 1
O O5 4 0.1752 0.0000 0.5934 1
O O6 4 0.1890 0.5000 0.6404 1
O O7 4 0.2211 0.5000 0.0105 1
] | 1.653 | 0.019 | 0.4139 | 0.0254 |
MP | Ba3Sr(ClF)4 | data_[Ba3Sr1Cl4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.3884]
_cell_length_b [4.3884]
_cell_length_c [14.5733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ba3Sr(ClF)4]
_chemical_formula_sum '[Ba3 Sr1 Cl4 F4]'
_cell_volume [280.6598]
_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
[
Ba Ba0 1 0.0000 0.0000 0.1079 1
Ba Ba1 1 0.0000 0.0000 0.5980 1
Ba Ba2 1 0.5000 0.5000 0.8964 1
Sr Sr3 1 0.5000 0.5000 0.4008 1
Cl Cl4 1 0.0000 0.0000 0.3286 1
Cl Cl5 1 0.0000 0.0000 0.8202 1
Cl Cl6 1 0.5000 0.5000 0.1862 1
Cl Cl7 1 0.5000 0.5000 0.6724 1
F F8 2 0.0000 0.5000 0.0018 1
F F9 2 0.0000 0.5000 0.4929 1
] | 5.585 | 0.01 | 0.701 | 0.0152 |
MP | LaP3(HO)6 | data_[La2P6H12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9368]
_cell_length_b [7.2995]
_cell_length_c [8.8059]
_cell_angle_alpha [83.5092]
_cell_angle_beta [76.6406]
_cell_angle_gamma [76.5534]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaP3(HO)6]
_chemical_formula_sum '[La2 P6 H12 O12]'
_cell_volume [421.0970]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.2657 0.5881 0.3584 1
P P1 2 0.1081 0.1297 0.3204 1
P P2 2 0.2709 0.2312 0.6951 1
P P3 2 0.3586 0.7047 0.9268 1
H H4 2 0.0202 0.0388 0.9746 1
H H5 2 0.2122 0.5944 0.9341 1
H H6 2 0.2246 0.1696 0.1683 1
H H7 2 0.2524 0.8912 0.9146 1
H H8 2 0.3231 0.0717 0.6040 1
H H9 2 0.3615 0.1678 0.8258 1
O O10 2 0.0418 0.2902 0.7523 1
O O11 2 0.0720 0.3073 0.4131 1
O O12 2 0.2186 0.9396 0.3836 1
O O13 2 0.3811 0.3839 0.6014 1
O O14 2 0.4224 0.6775 0.0843 1
O O15 2 0.4814 0.3215 0.2244 1
] | 1.278 | 0.12 | 0.3613 | 0.1067 |
MP | K(PO4)2 | data_[K4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1740]
_cell_length_b [11.4653]
_cell_length_c [9.9477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K(PO4)2]
_chemical_formula_sum '[K4 P8 O32]'
_cell_volume [843.6409]
_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 0.2128 0.1230 0.1430 1
P P1 4 0.1091 0.0694 0.7342 1
P P2 4 0.3534 0.7219 0.7050 1
O O3 4 0.0703 0.5014 0.8313 1
O O4 4 0.0926 0.1984 0.7699 1
O O5 4 0.1508 0.7103 0.6023 1
O O6 4 0.2046 0.0844 0.6316 1
O O7 4 0.2111 0.5018 0.3779 1
O O8 4 0.4047 0.5924 0.7401 1
O O9 4 0.4058 0.7036 0.3471 1
O O10 4 0.4623 0.7092 0.1379 1
] | 0.003 | 0.286 | 0.004 | 0.2019 |
MP | Ca3MnCSO25 | data_[Ca6Mn2C2S2O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3437]
_cell_length_b [10.3437]
_cell_length_c [10.4991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Ca3MnCSO25]
_chemical_formula_sum '[Ca6 Mn2 C2 S2 O50]'
_cell_volume [972.8136]
_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 6 0.0941 0.4367 0.7143 1
Mn Mn1 2 0.0000 0.0000 0.0654 1
C C2 2 0.3333 0.6667 0.9754 1
S S3 2 0.3333 0.6667 0.4778 1
O O4 6 0.0088 0.1651 0.4491 1
O O5 6 0.0118 0.8443 0.6895 1
O O6 6 0.0185 0.2795 0.5061 1
O O7 6 0.0475 0.3593 0.9333 1
O O8 6 0.0544 0.2969 0.1758 1
O O9 6 0.1407 0.6693 0.7392 1
O O10 6 0.1761 0.5949 0.5296 1
O O11 6 0.1895 0.6088 0.9758 1
O O12 2 0.3333 0.6667 0.3395 1
] | 0.249 | 0.733 | 0.1268 | 0.3774 |
MP | Rb2SbAuS4 | data_[Rb8Sb4Au4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [7.0309]
_cell_length_b [20.5156]
_cell_length_c [7.4009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Rb2SbAuS4]
_chemical_formula_sum '[Rb8 Sb4 Au4 S16]'
_cell_volume [1067.5272]
_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 0.0997 0.1709 0.2500 1
Rb Rb1 4 0.2959 0.0121 0.7500 1
Sb Sb2 4 0.2079 0.6110 0.7500 1
Au Au3 4 0.3903 0.7500 0.0000 1
S S4 8 0.3888 0.6375 0.0168 1
S S5 4 0.0898 0.1609 0.7500 1
S S6 4 0.2019 0.0031 0.2500 1
] | 1.588 | 0.0 | 0.4055 | 0.0 |
MP | Cd3B4(PbO4)3 | data_[Cd6B8Pb6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.1471]
_cell_length_b [10.1471]
_cell_length_c [7.1198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Cd3B4(PbO4)3]
_chemical_formula_sum '[Cd6 B8 Pb6 O24]'
_cell_volume [634.8704]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 6 0.0000 0.5000 0.0000 1
B B1 6 0.1911 0.7990 0.7500 1
B B2 2 0.3333 0.6667 0.2500 1
Pb Pb3 6 0.1332 0.2857 0.2500 1
O O4 12 0.1060 0.7543 0.5833 1
O O5 6 0.1065 0.4523 0.7500 1
O O6 6 0.1884 0.5375 0.2500 1
] | 2.655 | 0.0 | 0.5195 | 0.0 |
MP | Cs3TbF6 | data_[Cs12Tb4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tb 1.1000 1.7500 0.9815
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.0980]
_cell_length_b [10.0980]
_cell_length_c [10.0980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3TbF6]
_chemical_formula_sum '[Cs12 Tb4 F24]'
_cell_volume [1029.6884]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
Tb Tb2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2184 1
] | 5.745 | 0.0 | 0.7081 | 0.0 |
MP | ZnCdAu2 | data_[Zn2Cd2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.3280]
_cell_length_b [11.5096]
_cell_length_c [16.2774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ZnCdAu2]
_chemical_formula_sum '[Zn2 Cd2 Au4]'
_cell_volume [1934.9055]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2462 0.0000 0.0000 1
] | 1.011 | 0.956 | 0.3169 | 0.4425 |
MP | Er2Si2O7 | data_[Er4Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7479]
_cell_length_b [10.8117]
_cell_length_c [5.5885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Er2Si2O7]
_chemical_formula_sum '[Er4 Si4 O14]'
_cell_volume [285.1884]
_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
[
Er Er0 4 0.1087 0.1514 0.4081 1
Si Si1 4 0.3601 0.6124 0.6452 1
O O2 4 0.1232 0.6837 0.4588 1
O O3 4 0.2031 0.5503 0.8666 1
O O4 4 0.3799 0.2030 0.7452 1
O O5 2 0.5000 0.0000 0.0000 1
] | 4.918 | 0.001 | 0.669 | 0.0024 |
MP | Li2Cr4O13 | data_[Li8Cr16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6756]
_cell_length_b [6.8394]
_cell_length_c [14.0580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Cr4O13]
_chemical_formula_sum '[Li8 Cr16 O52]'
_cell_volume [1244.5154]
_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 0.2320 0.4976 0.5901 1
Cr Cr1 8 0.0109 0.1439 0.3665 1
Cr Cr2 8 0.2295 0.0039 0.1574 1
O O3 8 0.0166 0.3074 0.4490 1
O O4 8 0.0937 0.9910 0.1491 1
O O5 8 0.1135 0.0107 0.4002 1
O O6 8 0.2022 0.4942 0.7240 1
O O7 8 0.2452 0.3114 0.3991 1
O O8 8 0.2490 0.2003 0.1007 1
O O9 4 0.0000 0.2583 0.2500 1
] | 1.451 | 0.059 | 0.3868 | 0.0618 |
MP | Eu3(AlP2)2 | data_[Eu12Al8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9976]
_cell_length_b [10.1075]
_cell_length_c [6.5779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Eu3(AlP2)2]
_chemical_formula_sum '[Eu12 Al8 P16]'
_cell_volume [864.1443]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 8 0.1210 0.1294 0.0394 1
Eu Eu1 4 0.0000 0.4013 0.7500 1
Al Al2 8 0.2045 0.3762 0.4185 1
P P3 8 0.1150 0.1750 0.5255 1
P P4 8 0.1585 0.4172 0.0724 1
] | 0.027 | 0.0 | 0.0232 | 0.0 |
MP | Cu2WS4 | data_[Cu2W1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [5.4556]
_cell_length_b [5.4556]
_cell_length_c [5.6990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [Cu2WS4]
_chemical_formula_sum '[Cu2 W1 S4]'
_cell_volume [169.6238]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.5000 0.0000 1
W W1 1 0.0000 0.0000 0.0000 1
S S2 4 0.2374 0.2374 0.7716 1
] | 1.444 | 0.004 | 0.3858 | 0.0073 |
MP | K3P2H(O3F)2 | data_[K12P8H4O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.0877]
_cell_length_b [11.8458]
_cell_length_c [9.4481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K3P2H(O3F)2]
_chemical_formula_sum '[K12 P8 H4 O24 F8]'
_cell_volume [840.8343]
_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 0.0919 0.3706 0.4367 1
K K1 4 0.4074 0.1302 0.5600 1
K K2 4 0.4956 0.3556 0.2459 1
P P3 4 0.2104 0.1129 0.1789 1
P P4 4 0.2910 0.3836 0.8174 1
H H5 4 0.0034 0.0020 0.4990 1
O O6 4 0.0235 0.0895 0.0536 1
O O7 4 0.2099 0.4891 0.7286 1
O O8 4 0.2164 0.2234 0.2589 1
O O9 4 0.2771 0.2743 0.7317 1
O O10 4 0.2928 0.0095 0.2723 1
O O11 4 0.4791 0.4028 0.9415 1
F F12 4 0.1713 0.3602 0.9244 1
F F13 4 0.3301 0.1351 0.0733 1
] | 4.985 | 0.012 | 0.6724 | 0.0176 |
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