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 | SrCu3(SnO3)4 | data_[Sr2Cu6Sn8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.8004]
_cell_length_b [7.8004]
_cell_length_c [7.8004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [SrCu3(SnO3)4]
_chemical_formula_sum '[Sr2 Cu6 Sn8 O24]'
_cell_volume [474.6210]
_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 0.0000 0.0000 0.0000 1
Cu Cu1 6 0.0000 0.0000 0.5000 1
Sn Sn2 8 0.2500 0.2500 0.2500 1
O O3 24 0.0000 0.3094 0.1714 1
] | 0.453 | 0.047 | 0.1921 | 0.0518 |
MP | SbBr5F6 | data_[Sb4Br20F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.5642]
_cell_length_b [9.4772]
_cell_length_c [12.6129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SbBr5F6]
_chemical_formula_sum '[Sb4 Br20 F24]'
_cell_volume [1330.0055]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0000 0.3587 0.2500 1
Br Br1 8 0.0803 0.2198 0.9271 1
Br Br2 8 0.1926 0.1171 0.8223 1
Br Br3 4 0.0000 0.0000 0.0000 1
F F4 8 0.0085 0.3631 0.4050 1
F F5 8 0.1223 0.2172 0.2768 1
F F6 8 0.1233 0.4976 0.7735 1
] | 1.732 | 0.0 | 0.4239 | 0.0 |
MP | Ni3OF5 | data_[Ni6O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6058]
_cell_length_b [5.6188]
_cell_length_c [7.3701]
_cell_angle_alpha [71.8720]
_cell_angle_beta [71.9018]
_cell_angle_gamma [71.5961]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ni3OF5]
_chemical_formula_sum '[Ni6 O2 F10]'
_cell_volume [203.4455]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.1746 0.1688 0.8287 1
Ni Ni1 2 0.1807 0.1508 0.3325 1
Ni Ni2 1 0.5000 0.5000 0.0000 1
Ni Ni3 1 0.5000 0.5000 0.5000 1
O O4 2 0.4737 0.8553 0.3349 1
F F5 2 0.0666 0.0673 0.6310 1
F F6 2 0.1270 0.5410 0.6670 1
F F7 2 0.1927 0.8044 0.0037 1
F F8 2 0.2695 0.2668 0.0346 1
F F9 2 0.4011 0.3953 0.2971 1
] | 0.303 | 0.074 | 0.1458 | 0.0737 |
MP | Lu2V2O7 | data_[Lu16V16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.9899]
_cell_length_b [9.9899]
_cell_length_c [9.9899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Lu2V2O7]
_chemical_formula_sum '[Lu16 V16 O56]'
_cell_volume [996.9671]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 16 0.1250 0.1250 0.1250 1
V V1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2903 1
O O3 8 0.0000 0.0000 0.0000 1
] | 1.175 | 0.003 | 0.345 | 0.0058 |
MP | Fe2TeO5 | data_[Fe8Te4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [7.7770]
_cell_length_b [5.0421]
_cell_length_c [10.9544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2TeO5]
_chemical_formula_sum '[Fe8 Te4 O20]'
_cell_volume [418.5485]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0302 0.0716 0.3689 1
Fe Fe1 4 0.1851 0.0476 0.0920 1
Te Te2 4 0.3562 0.5609 0.3333 1
O O3 4 0.0510 0.7499 0.4845 1
O O4 4 0.1004 0.6267 0.7329 1
O O5 4 0.2310 0.1011 0.6825 1
O O6 4 0.2586 0.2026 0.9344 1
O O7 4 0.4238 0.6200 0.6604 1
] | 1.888 | 0.026 | 0.4425 | 0.0325 |
MP | SrLa4TiCr4O15 | data_[Sr4La16Ti4Cr16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5554]
_cell_length_b [5.6004]
_cell_length_c [39.2534]
_cell_angle_alpha [90.0398]
_cell_angle_beta [90.0908]
_cell_angle_gamma [90.0685]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrLa4TiCr4O15]
_chemical_formula_sum '[Sr4 La16 Ti4 Cr16 O60]'
_cell_volume [1221.2770]
_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 1 0.9877 0.0064 0.6490 1
Sr Sr1 1 0.9879 0.0066 0.4492 1
Sr Sr2 1 0.9888 0.0056 0.0491 1
Sr Sr3 1 0.9891 0.0082 0.2489 1
La La4 1 0.0139 0.9925 0.3510 1
La La5 1 0.0162 0.9926 0.1508 1
La La6 1 0.0163 0.9930 0.5509 1
La La7 1 0.0163 0.9931 0.9512 1
La La8 1 0.0169 0.9935 0.7509 1
La La9 1 0.4801 0.4927 0.2484 1
La La10 1 0.4822 0.4921 0.8510 1
La La11 1 0.4868 0.4932 0.6484 1
La La12 1 0.4870 0.4941 0.4483 1
La La13 1 0.4884 0.4933 0.0481 1
La La14 1 0.5127 0.5006 0.5507 1
La La15 1 0.5129 0.5010 0.1506 1
La La16 1 0.5140 0.5047 0.7508 1
La La17 1 0.5148 0.5007 0.3506 1
La La18 1 0.5152 0.5045 0.9509 1
La La19 1 0.9824 0.0069 0.8511 1
Ti Ti20 1 0.0001 0.4977 0.0990 1
Ti Ti21 1 0.5006 0.0019 0.2994 1
Ti Ti22 1 0.9997 0.4983 0.4991 1
Ti Ti23 1 1.0000 0.4976 0.6991 1
Cr Cr24 1 0.0002 0.4994 0.3998 1
Cr Cr25 1 0.0006 0.4992 0.9997 1
Cr Cr26 1 0.4998 0.9991 0.9001 1
Cr Cr27 1 0.5000 0.9992 0.8002 1
Cr Cr28 1 0.5006 0.0003 0.7000 1
Cr Cr29 1 0.5006 0.9997 0.5000 1
Cr Cr30 1 0.5007 0.0004 0.4003 1
Cr Cr31 1 0.5009 0.9995 0.0998 1
Cr Cr32 1 0.5010 0.0008 0.0000 1
Cr Cr33 1 0.5011 0.9999 0.6002 1
Cr Cr34 1 0.5014 1.0000 0.1998 1
Cr Cr35 1 0.9991 0.4993 0.2003 1
Cr Cr36 1 0.9994 0.5000 0.8003 1
Cr Cr37 1 0.9995 0.5007 0.9001 1
Cr Cr38 1 0.9997 0.5002 0.2999 1
Cr Cr39 1 0.9999 0.4999 0.5999 1
O O40 1 0.0069 0.5592 0.0508 1
O O41 1 0.0070 0.5612 0.6511 1
O O42 1 0.0071 0.5602 0.4508 1
O O43 1 0.0097 0.5820 0.8501 1
O O44 1 0.0160 0.5696 0.2502 1
O O45 1 0.2297 0.2306 0.8087 1
O O46 1 0.2321 0.2327 0.8910 1
O O47 1 0.2393 0.2471 0.6937 1
O O48 1 0.2395 0.2471 0.4939 1
O O49 1 0.2398 0.2413 0.6070 1
O O50 1 0.2399 0.2472 0.0938 1
O O51 1 0.2404 0.2401 0.2068 1
O O52 1 0.2404 0.2409 0.4069 1
O O53 1 0.2421 0.2427 0.0070 1
O O54 1 0.2456 0.2388 0.2937 1
O O55 1 0.2591 0.7363 0.1085 1
O O56 1 0.2593 0.7356 0.5085 1
O O57 1 0.2597 0.7357 0.7089 1
O O58 1 0.2656 0.7348 0.9912 1
O O59 1 0.2657 0.7410 0.3086 1
O O60 1 0.2664 0.7339 0.5912 1
O O61 1 0.2672 0.7329 0.3911 1
O O62 1 0.2672 0.7323 0.7909 1
O O63 1 0.2679 0.7334 0.1911 1
O O64 1 0.2687 0.7314 0.9088 1
O O65 1 0.4907 0.0799 0.7502 1
O O66 1 0.4911 0.0790 0.9498 1
O O67 1 0.4932 0.0751 0.5499 1
O O68 1 0.4937 0.0752 0.1498 1
O O69 1 0.4959 0.0682 0.3494 1
O O70 1 0.5033 0.9282 0.2509 1
O O71 1 0.5038 0.9182 0.4501 1
O O72 1 0.5038 0.9176 0.0501 1
O O73 1 0.5045 0.9167 0.6503 1
O O74 1 0.5091 0.9172 0.8501 1
O O75 1 0.7251 0.2749 0.2074 1
O O76 1 0.7263 0.2745 0.4071 1
O O77 1 0.7267 0.2750 0.6073 1
O O78 1 0.7289 0.2642 0.2932 1
O O79 1 0.7297 0.2716 0.0072 1
O O80 1 0.7300 0.2694 0.8089 1
O O81 1 0.7316 0.2677 0.8909 1
O O82 1 0.7341 0.2721 0.0932 1
O O83 1 0.7343 0.2720 0.4934 1
O O84 1 0.7349 0.2718 0.6934 1
O O85 1 0.7589 0.7648 0.3086 1
O O86 1 0.7637 0.7625 0.9910 1
O O87 1 0.7651 0.7590 0.7089 1
O O88 1 0.7655 0.7654 0.1909 1
O O89 1 0.7655 0.7643 0.3910 1
O O90 1 0.7657 0.7590 0.5084 1
O O91 1 0.7660 0.7596 0.1084 1
O O92 1 0.7664 0.7654 0.5910 1
O O93 1 0.7688 0.7684 0.7909 1
O O94 1 0.7701 0.7697 0.9087 1
O O95 1 0.9896 0.4191 0.3498 1
O O96 1 0.9905 0.4194 0.9498 1
O O97 1 0.9920 0.4266 0.1494 1
O O98 1 0.9924 0.4269 0.5496 1
O O99 1 0.9925 0.4256 0.7498 1
] | 1.664 | 0.03 | 0.4153 | 0.0364 |
MP | PH6CNO3 | data_[P12H72C12N12O36]
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
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3262]
_cell_length_b [15.5638]
_cell_length_c [13.4909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH6CNO3]
_chemical_formula_sum '[P12 H72 C12 N12 O36]'
_cell_volume [1391.0972]
_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
[
P P0 4 0.3270 0.1640 0.1555 1
P P1 4 0.3288 0.6902 0.1312 1
P P2 4 0.4310 0.5181 0.2264 1
H H3 4 0.0835 0.6290 0.8450 1
H H4 4 0.0874 0.6716 0.3830 1
H H5 4 0.0961 0.0279 0.4380 1
H H6 4 0.1010 0.5719 0.7345 1
H H7 4 0.1101 0.5287 0.4537 1
H H8 4 0.1229 0.0833 0.3289 1
H H9 4 0.1381 0.1808 0.4699 1
H H10 4 0.1453 0.6850 0.7469 1
H H11 4 0.1897 0.6063 0.5625 1
H H12 4 0.1953 0.1595 0.8915 1
H H13 4 0.2056 0.2024 0.7780 1
H H14 4 0.2426 0.0945 0.8053 1
H H15 4 0.2724 0.6146 0.3663 1
H H16 4 0.3317 0.0253 0.4281 1
H H17 4 0.3336 0.6913 0.4671 1
H H18 4 0.3381 0.1240 0.5663 1
H H19 4 0.3667 0.1781 0.4646 1
H H20 4 0.3725 0.5443 0.5376 1
C C21 4 0.0572 0.6327 0.7588 1
C C22 4 0.1995 0.0646 0.4150 1
C C23 4 0.2256 0.5761 0.4997 1
N N24 4 0.1615 0.1489 0.8090 1
N N25 4 0.2311 0.6435 0.4231 1
N N26 4 0.2644 0.1429 0.4839 1
O O27 4 0.1188 0.7217 0.0988 1
O O28 4 0.1643 0.2053 0.1797 1
O O29 4 0.3081 0.5164 0.2922 1
O O30 4 0.3141 0.1642 0.0421 1
O O31 4 0.3295 0.5851 0.1239 1
O O32 4 0.3525 0.0651 0.2025 1
O O33 4 0.4492 0.7244 0.0728 1
O O34 4 0.4534 0.7048 0.2638 1
O O35 4 0.4715 0.0644 0.6832 1
] | 5.401 | 0.049 | 0.6925 | 0.0535 |
MP | Ba17Er16Zn8Pt4O57 | data_[Ba34Er32Zn16Pt8O114]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
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 [I4/m]
_cell_length_a [23.0279]
_cell_length_b [23.0279]
_cell_length_c [5.7410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba17Er16Zn8Pt4O57]
_chemical_formula_sum '[Ba34 Er32 Zn16 Pt8 O114]'
_cell_volume [3044.3408]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0582 0.5676 0.5000 1
Ba Ba1 8 0.1117 0.2759 0.0000 1
Ba Ba2 8 0.1496 0.1572 0.5000 1
Ba Ba3 8 0.1891 0.7321 0.0000 1
Ba Ba4 2 0.0000 0.0000 0.0000 1
Er Er5 8 0.0063 0.2490 0.5000 1
Er Er6 8 0.0116 0.0994 0.5000 1
Er Er7 8 0.0496 0.6744 0.0000 1
Er Er8 8 0.0520 0.8281 0.0000 1
Zn Zn9 8 0.0755 0.1329 0.0000 1
Zn Zn10 8 0.1203 0.7121 0.5000 1
Pt Pt11 8 0.0826 0.3556 0.5000 1
O O12 16 0.0216 0.3320 0.2582 1
O O13 16 0.0274 0.1754 0.2499 1
O O14 16 0.0647 0.9102 0.2514 1
O O15 16 0.0710 0.7528 0.2476 1
O O16 16 0.1229 0.6443 0.2433 1
O O17 8 0.0547 0.5648 0.0000 1
O O18 8 0.1074 0.2683 0.5000 1
O O19 8 0.1577 0.1585 0.0000 1
O O20 8 0.2009 0.7394 0.5000 1
O O21 2 0.0000 0.0000 0.5000 1
] | 2.249 | 0.0 | 0.4814 | 0.0 |
MP | NaFe2O3 | data_[Na8Fe16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.4255]
_cell_length_b [9.4802]
_cell_length_c [10.2657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaFe2O3]
_chemical_formula_sum '[Na8 Fe16 O24]'
_cell_volume [523.7955]
_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 8 0.1267 0.3259 0.3711 1
Fe Fe1 8 0.1260 0.1654 0.8729 1
Fe Fe2 4 0.1299 0.5000 0.8731 1
Fe Fe3 4 0.1651 0.0000 0.3956 1
O O4 8 0.2365 0.1452 0.2410 1
O O5 4 0.0000 0.1381 0.5000 1
O O6 4 0.0000 0.3376 0.0000 1
O O7 4 0.2204 0.5000 0.2197 1
O O8 2 0.0000 0.0000 0.0000 1
O O9 2 0.0000 0.5000 0.5000 1
] | 1.424 | 0.086 | 0.383 | 0.0827 |
MP | CaCoAsHO5 | data_[Ca4Co4As4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.0042]
_cell_length_b [7.5898]
_cell_length_c [9.0844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CaCoAsHO5]
_chemical_formula_sum '[Ca4 Co4 As4 H4 O20]'
_cell_volume [413.9819]
_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 0.0232 0.8723 0.6726 1
Co Co1 4 0.2443 0.7415 0.0055 1
As As2 4 0.0171 0.3767 0.1775 1
H H3 4 0.0166 0.0114 0.9791 1
O O4 4 0.0047 0.8963 0.9280 1
O O5 4 0.0095 0.0540 0.4439 1
O O6 4 0.0903 0.2080 0.0603 1
O O7 4 0.2329 0.8497 0.2300 1
O O8 4 0.2456 0.3928 0.2931 1
] | 1.93 | 0.056 | 0.4473 | 0.0594 |
MP | Li3Sb3(PO4)4 | data_[Li6Sb6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.7870]
_cell_length_b [11.3089]
_cell_length_c [9.1217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9477]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3Sb3(PO4)4]
_chemical_formula_sum '[Li6 Sb6 P8 O32]'
_cell_volume [676.4354]
_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 0.0824 0.1995 0.6518 1
Li Li1 2 0.1805 0.8895 0.9197 1
Li Li2 2 0.3248 0.0960 0.0844 1
Sb Sb3 2 0.0825 0.6123 0.7084 1
Sb Sb4 2 0.3649 0.8183 0.3254 1
Sb Sb5 2 0.3901 0.3867 0.2616 1
P P6 2 0.0835 0.9153 0.6099 1
P P7 2 0.1350 0.6168 0.0827 1
P P8 2 0.3564 0.3687 0.8855 1
P P9 2 0.4804 0.0968 0.4057 1
O O10 2 0.0162 0.0379 0.5335 1
O O11 2 0.0585 0.0442 0.9645 1
O O12 2 0.0587 0.3748 0.2897 1
O O13 2 0.0985 0.8184 0.4927 1
O O14 2 0.1240 0.7015 0.2185 1
O O15 2 0.1676 0.4486 0.8094 1
O O16 2 0.1764 0.6934 0.9522 1
O O17 2 0.2664 0.0788 0.2969 1
O O18 2 0.2958 0.9331 0.7296 1
O O19 2 0.3166 0.3065 0.0281 1
O O20 2 0.3339 0.5410 0.1483 1
O O21 2 0.3704 0.2708 0.7644 1
O O22 2 0.3905 0.6394 0.7038 1
O O23 2 0.4364 0.4811 0.5100 1
O O24 2 0.4387 0.9346 0.0789 1
O O25 2 0.4742 0.1960 0.5228 1
] | 3.338 | 0.053 | 0.5737 | 0.0569 |
MP | LiDyO2 | data_[Li4Dy4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2688]
_cell_length_b [6.1578]
_cell_length_c [6.3568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiDyO2]
_chemical_formula_sum '[Li4 Dy4 O8]'
_cell_volume [212.7650]
_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 0.2955 0.6572 0.0702 1
Dy Dy1 4 0.2312 0.1311 0.9755 1
O O2 4 0.0126 0.6749 0.3516 1
O O3 4 0.4508 0.1080 0.7643 1
] | 3.964 | 0.015 | 0.6155 | 0.021 |
MP | Rb2B7H5O14 | data_[Rb8B28H20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1528]
_cell_length_b [12.0237]
_cell_length_c [14.6140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2B7H5O14]
_chemical_formula_sum '[Rb8 B28 H20 O56]'
_cell_volume [1345.7821]
_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 0.0271 0.1683 0.0681 1
Rb Rb1 4 0.3072 0.5180 0.0742 1
B B2 4 0.0348 0.5828 0.7908 1
B B3 4 0.1147 0.1975 0.3751 1
B B4 4 0.2304 0.5898 0.6996 1
B B5 4 0.3254 0.6745 0.8649 1
B B6 4 0.3296 0.2119 0.2976 1
B B7 4 0.3922 0.6227 0.4021 1
B B8 4 0.4278 0.2351 0.4797 1
H H9 4 0.1347 0.6796 0.2015 1
H H10 4 0.2089 0.0330 0.7702 1
H H11 4 0.3575 0.6069 0.6079 1
H H12 4 0.3976 0.0454 0.9288 1
H H13 4 0.4718 0.2458 0.2162 1
O O14 4 0.0584 0.6853 0.1327 1
O O15 4 0.0673 0.5628 0.7038 1
O O16 4 0.1283 0.0607 0.7060 1
O O17 4 0.1571 0.1908 0.2905 1
O O18 4 0.1611 0.6247 0.8712 1
O O19 4 0.2377 0.2149 0.4643 1
O O20 4 0.2473 0.5763 0.6088 1
O O21 4 0.2936 0.7031 0.3411 1
O O22 4 0.3474 0.5125 0.3773 1
O O23 4 0.3611 0.2097 0.2108 1
O O24 4 0.3640 0.6256 0.7792 1
O O25 4 0.4584 0.2296 0.3842 1
O O26 4 0.4671 0.6543 0.9536 1
O O27 4 0.4726 0.1475 0.0137 1
] | 5.112 | 0.0 | 0.6787 | 0.0 |
MP | CsGaH4 | data_[Cs2Ga2H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [5.5639]
_cell_length_b [5.5639]
_cell_length_c [7.7857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [CsGaH4]
_chemical_formula_sum '[Cs2 Ga2 H8]'
_cell_volume [241.0179]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.5000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
H H2 8 0.0000 0.2345 0.8814 1
] | 4.607 | 0.001 | 0.6527 | 0.0024 |
MP | Co6OF11 | data_[Co6O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7507]
_cell_length_b [5.7057]
_cell_length_c [7.8969]
_cell_angle_alpha [86.7425]
_cell_angle_beta [89.6036]
_cell_angle_gamma [89.5291]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Co6OF11]
_chemical_formula_sum '[Co6 O1 F11]'
_cell_volume [213.6965]
_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
[
Co Co0 1 0.0045 0.6651 0.3297 1
Co Co1 1 0.4971 0.1684 0.3350 1
Co Co2 1 0.5045 0.8289 0.6644 1
Co Co3 1 0.5192 0.4881 0.9938 1
Co Co4 1 0.9880 0.3270 0.6851 1
Co Co5 1 0.9901 0.0189 0.9909 1
O O6 1 0.7920 0.3039 0.9032 1
F F7 1 0.1913 0.3663 0.4427 1
F F8 1 0.2010 0.7057 0.0939 1
F F9 1 0.2061 0.0298 0.7646 1
F F10 1 0.2984 0.2041 0.1029 1
F F11 1 0.3016 0.5344 0.7669 1
F F12 1 0.3037 0.8671 0.4329 1
F F13 1 0.6915 0.4689 0.2357 1
F F14 1 0.6998 0.7993 0.8970 1
F F15 1 0.7023 0.1280 0.5651 1
F F16 1 0.8034 0.9681 0.2297 1
F F17 1 0.8054 0.6280 0.5665 1
] | 0.7 | 0.046 | 0.2543 | 0.0509 |
MP | K3SeO4F | data_[K12Se4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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/mcm]
_cell_length_a [7.4773]
_cell_length_b [7.4773]
_cell_length_c [11.6479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [K3SeO4F]
_chemical_formula_sum '[K12 Se4 O16 F4]'
_cell_volume [651.2277]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1906 0.3094 0.0000 1
K K1 4 0.0000 0.0000 0.2500 1
Se Se2 4 0.0000 0.5000 0.2500 1
O O3 16 0.1275 0.3725 0.3354 1
F F4 4 0.0000 0.0000 0.0000 1
] | 3.651 | 0.007 | 0.5954 | 0.0115 |
MP | CaMoO3 | data_[Ca4Mo4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9157]
_cell_length_b [5.5263]
_cell_length_c [5.7505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6174]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaMoO3]
_chemical_formula_sum '[Ca4 Mo4 O12]'
_cell_volume [251.5396]
_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 0.2464 0.0115 0.9486 1
Mo Mo1 2 0.0000 0.0000 0.5000 1
Mo Mo2 2 0.5000 0.0000 0.5000 1
O O3 4 0.0494 0.1967 0.1894 1
O O4 4 0.2504 0.5996 0.0424 1
O O5 4 0.4441 0.1954 0.2052 1
] | 1.105 | 0.0 | 0.3333 | 0.0 |
MP | Sn(PO3)4 | data_[Sn4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pbcn]
_cell_length_a [13.1726]
_cell_length_b [8.3069]
_cell_length_c [9.3973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Sn(PO3)4]
_chemical_formula_sum '[Sn4 P16 O48]'
_cell_volume [1028.2760]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.3529 0.7500 1
P P1 8 0.1473 0.1784 0.5065 1
P P2 8 0.1506 0.4602 0.0182 1
O O3 8 0.0687 0.4636 0.1323 1
O O4 8 0.0703 0.1860 0.6281 1
O O5 8 0.1231 0.3622 0.8872 1
O O6 8 0.1258 0.0881 0.3766 1
O O7 8 0.1814 0.3640 0.4707 1
O O8 8 0.2487 0.3831 0.0870 1
] | 3.604 | 0.009 | 0.5923 | 0.014 |
MP | CaPSe3 | data_[Ca4P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9603]
_cell_length_b [7.6085]
_cell_length_c [11.7349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaPSe3]
_chemical_formula_sum '[Ca4 P4 Se12]'
_cell_volume [514.5201]
_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 0.2843 0.1147 0.7472 1
P P1 4 0.3717 0.6067 0.9360 1
Se Se2 4 0.1115 0.0123 0.2345 1
Se Se3 4 0.2269 0.7038 0.0508 1
Se Se4 4 0.4027 0.1891 0.0643 1
] | 2.134 | 0.0 | 0.4696 | 0.0 |
MP | BaMgBO3F | data_[Ba48Mg48B48O144F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.7971]
_cell_length_b [30.8639]
_cell_length_c [8.2477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BaMgBO3F]
_chemical_formula_sum '[Ba48 Mg48 B48 O144 F48]'
_cell_volume [4530.3733]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0412 0.1577 0.8237 1
Ba Ba1 4 0.0433 0.3438 0.3270 1
Ba Ba2 4 0.0546 0.3450 0.8257 1
Ba Ba3 4 0.0593 0.1542 0.3226 1
Ba Ba4 4 0.0850 0.4944 0.7948 1
Ba Ba5 4 0.0865 0.9982 0.7837 1
Ba Ba6 4 0.2913 0.0938 0.8108 1
Ba Ba7 4 0.2937 0.4077 0.2935 1
Ba Ba8 4 0.3065 0.4050 0.7966 1
Ba Ba9 4 0.3082 0.9039 0.8085 1
Ba Ba10 4 0.3350 0.2468 0.3361 1
Ba Ba11 4 0.3371 0.2538 0.8372 1
Mg Mg12 4 0.0073 0.2491 0.0839 1
Mg Mg13 4 0.0074 0.2505 0.5797 1
Mg Mg14 4 0.2135 0.1805 0.5891 1
Mg Mg15 4 0.2145 0.3209 0.0875 1
Mg Mg16 4 0.2188 0.1807 0.0822 1
Mg Mg17 4 0.2192 0.3208 0.5802 1
Mg Mg18 4 0.2560 0.0004 0.5557 1
Mg Mg19 4 0.2573 0.4988 0.0325 1
Mg Mg20 4 0.4634 0.9304 0.5438 1
Mg Mg21 4 0.4646 0.4294 0.5316 1
Mg Mg22 4 0.4690 0.0697 0.5552 1
Mg Mg23 4 0.4703 0.4298 0.0358 1
B B24 4 0.1448 0.0839 0.5671 1
B B25 4 0.1448 0.4171 0.5538 1
B B26 4 0.1460 0.0840 0.0540 1
B B27 4 0.1466 0.4148 0.0509 1
B B28 4 0.1476 0.2515 0.5807 1
B B29 4 0.1478 0.2500 0.0799 1
B B30 4 0.3944 0.8338 0.0758 1
B B31 4 0.3945 0.1657 0.0663 1
B B32 4 0.3958 0.3348 0.5680 1
B B33 4 0.3962 0.3333 0.0696 1
B B34 4 0.3966 0.9988 0.0553 1
B B35 4 0.3985 0.4992 0.0353 1
O O36 4 0.0696 0.4068 0.5791 1
O O37 4 0.0704 0.0941 0.0601 1
O O38 4 0.0765 0.4266 0.9939 1
O O39 4 0.0802 0.0727 0.4839 1
O O40 4 0.1049 0.2875 0.0906 1
O O41 4 0.1055 0.2137 0.5904 1
O O42 4 0.1120 0.2914 0.5692 1
O O43 4 0.1131 0.2099 0.0702 1
O O44 4 0.1558 0.1260 0.6191 1
O O45 4 0.1568 0.3755 0.1279 1
O O46 4 0.1661 0.4600 0.5255 1
O O47 4 0.1696 0.0418 0.0241 1
O O48 4 0.1985 0.9470 0.1000 1
O O49 4 0.1993 0.3852 0.5600 1
O O50 4 0.1995 0.8838 0.5787 1
O O51 4 0.2069 0.4419 0.0266 1
O O52 4 0.2256 0.2492 0.5849 1
O O53 4 0.2259 0.2528 0.0798 1
O O54 4 0.3189 0.1557 0.5624 1
O O55 4 0.3205 0.3427 0.0512 1
O O56 4 0.3272 0.1770 0.1380 1
O O57 4 0.3279 0.3232 0.6366 1
O O58 4 0.3540 0.0363 0.0415 1
O O59 4 0.3555 0.4633 0.5270 1
O O60 4 0.3618 0.0412 0.5702 1
O O61 4 0.3638 0.4591 0.0436 1
O O62 4 0.4052 0.3750 0.4956 1
O O63 4 0.4058 0.1241 0.0096 1
O O64 4 0.4169 0.2090 0.5984 1
O O65 4 0.4191 0.2912 0.1035 1
O O66 4 0.4485 0.1340 0.5637 1
O O67 4 0.4498 0.3656 0.0526 1
O O68 4 0.4511 0.1956 0.0537 1
O O69 4 0.4554 0.3066 0.5733 1
O O70 4 0.4747 0.0015 0.0521 1
O O71 4 0.4766 0.4980 0.5346 1
F F72 4 0.0042 0.2549 0.8329 1
F F73 4 0.0059 0.2430 0.3328 1
F F74 4 0.2021 0.3271 0.8353 1
F F75 4 0.2059 0.8201 0.8378 1
F F76 4 0.2368 0.1816 0.8379 1
F F77 4 0.2384 0.3179 0.3350 1
F F78 4 0.2524 0.0124 0.3063 1
F F79 4 0.2547 0.4997 0.7807 1
F F80 4 0.4530 0.0722 0.2966 1
F F81 4 0.4553 0.4259 0.7819 1
F F82 4 0.4870 0.4317 0.2825 1
F F83 4 0.4894 0.0680 0.7980 1
] | 4.19 | 0.0 | 0.6292 | 0.0 |
MP | Sr7CaTi7MnO24 | data_[Sr21Ca3Ti21Mn3O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [11.0888]
_cell_length_b [11.0888]
_cell_length_c [13.5843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sr7CaTi7MnO24]
_chemical_formula_sum '[Sr21 Ca3 Ti21 Mn3 O72]'
_cell_volume [1446.5670]
_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
[
Sr Sr0 9 0.0016 0.5008 0.7496 1
Sr Sr1 9 0.1674 0.8326 0.5837 1
Sr Sr2 3 0.0000 0.0000 0.7511 1
Ca Ca3 3 0.0000 0.0000 0.2489 1
Ti Ti4 9 0.0007 0.5004 0.9998 1
Ti Ti5 9 0.1671 0.3343 0.8335 1
Ti Ti6 3 0.0000 0.0000 0.4995 1
Mn Mn7 3 0.0000 0.0000 0.0005 1
O O8 18 0.0006 0.2505 0.7503 1
O O9 18 0.0852 0.4180 0.9164 1
O O10 9 0.0826 0.1651 0.9176 1
O O11 9 0.0829 0.1657 0.4155 1
O O12 9 0.1637 0.0818 0.0837 1
O O13 9 0.1670 0.0835 0.5833 1
] | 1.079 | 0.013 | 0.3289 | 0.0188 |
MP | Mn3P4H12(NO8)2 | data_[Mn6P8H24N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5313]
_cell_length_b [8.5094]
_cell_length_c [9.5851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn3P4H12(NO8)2]
_chemical_formula_sum '[Mn6 P8 H24 N4 O32]'
_cell_volume [766.2084]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1374 0.6383 0.5030 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
P P2 4 0.0973 0.1972 0.7889 1
P P3 4 0.2989 0.5546 0.2360 1
H H4 4 0.2221 0.0366 0.2439 1
H H5 4 0.3518 0.2210 0.9960 1
H H6 4 0.3770 0.5026 0.7086 1
H H7 4 0.4403 0.1278 0.5863 1
H H8 4 0.4670 0.7090 0.4453 1
H H9 4 0.4677 0.1686 0.4209 1
N N10 4 0.4461 0.2188 0.5138 1
O O11 4 0.0042 0.2005 0.6412 1
O O12 4 0.0418 0.0803 0.8889 1
O O13 4 0.1317 0.1419 0.3557 1
O O14 4 0.1872 0.6216 0.1157 1
O O15 4 0.2517 0.1277 0.7618 1
O O16 4 0.2739 0.5081 0.6707 1
O O17 4 0.3028 0.6393 0.3774 1
O O18 4 0.4471 0.5372 0.1969 1
] | 3.73 | 0.0 | 0.6007 | 0.0 |
MP | Na2O2 | data_[Na6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.2794]
_cell_length_b [6.2794]
_cell_length_c [4.5069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Na2O2]
_chemical_formula_sum '[Na6 O6]'
_cell_volume [153.9056]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.3656 0.0000 1
Na Na1 3 0.0000 0.6998 0.5000 1
O O2 4 0.3333 0.6667 0.3276 1
O O3 2 0.0000 0.0000 0.1705 1
] | 1.736 | 0.0 | 0.4244 | 0.0 |
MP | K2ZnBr4 | data_[K4Zn2Br8]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.3638]
_cell_length_b [7.6335]
_cell_length_c [9.3264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2ZnBr4]
_chemical_formula_sum '[K4 Zn2 Br8]'
_cell_volume [496.0716]
_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 0.2214 0.2500 0.4259 1
K K1 2 0.2943 0.2500 0.9554 1
Zn Zn2 2 0.2819 0.7500 0.2061 1
Br Br3 4 0.4998 0.5008 0.7336 1
Br Br4 2 0.0748 0.7500 0.3628 1
Br Br5 2 0.1069 0.7500 0.9352 1
] | 3.658 | 0.001 | 0.5959 | 0.0024 |
MP | Zr(ZnN)4 | data_[Zr2Zn8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5848]
_cell_length_b [5.6503]
_cell_length_c [8.3071]
_cell_angle_alpha [75.6408]
_cell_angle_beta [76.4194]
_cell_angle_gamma [65.2135]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr(ZnN)4]
_chemical_formula_sum '[Zr2 Zn8 N8]'
_cell_volume [227.9874]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.2330 0.4507 0.8090 1
Zn Zn1 2 0.1998 0.8163 0.0684 1
Zn Zn2 2 0.2321 0.9791 0.5541 1
Zn Zn3 2 0.2678 0.4810 0.4441 1
Zn Zn4 2 0.3325 0.1584 0.2128 1
N N5 2 0.0393 0.7267 0.6032 1
N N6 2 0.1033 0.2077 0.0334 1
N N7 2 0.4025 0.1520 0.6510 1
N N8 2 0.4155 0.4887 0.2013 1
] | 1.012 | 0.082 | 0.317 | 0.0798 |
MP | CaSnHg2 | data_[Ca2Sn2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.9332]
_cell_length_b [12.7866]
_cell_length_c [18.0446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaSnHg2]
_chemical_formula_sum '[Ca2 Sn2 Hg4]'
_cell_volume [2753.3416]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Sn Sn1 2 0.0000 0.5000 0.5000 1
Hg Hg2 4 0.2404 0.5000 0.5000 1
] | 0.093 | 1.314 | 0.0609 | 0.5291 |
MP | CsTaO3 | data_[Cs1Ta1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1442]
_cell_length_b [4.1442]
_cell_length_c [4.1442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsTaO3]
_chemical_formula_sum '[Cs1 Ta1 O3]'
_cell_volume [71.1720]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Ta Ta1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 1.863 | 0.253 | 0.4396 | 0.185 |
MP | ThTl3F7 | data_[Th8Tl24F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.9366]
_cell_length_b [19.3463]
_cell_length_c [8.5850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ThTl3F7]
_chemical_formula_sum '[Th8 Tl24 F56]'
_cell_volume [1650.3450]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 8 0.0000 0.1084 0.0010 1
Tl Tl1 8 0.0000 0.3636 0.5328 1
Tl Tl2 8 0.1921 0.4843 0.2500 1
Tl Tl3 8 0.2333 0.2575 0.2500 1
F F4 16 0.2223 0.1358 0.5540 1
F F5 8 0.0000 0.2225 0.0659 1
F F6 8 0.1258 0.1054 0.2500 1
F F7 8 0.1295 0.0000 0.0000 1
F F8 4 0.0000 0.0517 0.7500 1
F F9 4 0.0000 0.1786 0.7500 1
F F10 4 0.0000 0.3642 0.2500 1
F F11 4 0.0000 0.5000 0.0000 1
] | 3.179 | 0.0 | 0.562 | 0.0 |
MP | SiO2 | data_[Si30O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.1201]
_cell_length_b [11.2358]
_cell_length_c [11.5075]
_cell_angle_alpha [89.2530]
_cell_angle_beta [89.5928]
_cell_angle_gamma [89.5839]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si30 O60]'
_cell_volume [1437.5766]
_cell_formula_units_Z [30]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 1 0.0214 0.2624 0.3650 1
Si Si1 1 0.0552 0.0943 0.1660 1
Si Si2 1 0.0578 0.5234 0.9840 1
Si Si3 1 0.0908 0.7006 0.1856 1
Si Si4 1 0.1022 0.6484 0.7563 1
Si Si5 1 0.1064 0.3376 0.0724 1
Si Si6 1 0.1105 0.5237 0.4015 1
Si Si7 1 0.2569 0.8967 0.1099 1
Si Si8 1 0.2841 0.8425 0.8394 1
Si Si9 1 0.3106 0.5686 0.5778 1
Si Si10 1 0.3192 0.2897 0.2354 1
Si Si11 1 0.3550 0.9986 0.6430 1
Si Si12 1 0.3884 0.1759 0.4575 1
Si Si13 1 0.4282 0.0573 0.2268 1
Si Si14 1 0.4929 0.3522 0.6339 1
Si Si15 1 0.5055 0.7811 0.5584 1
Si Si16 1 0.5152 0.1607 0.7978 1
Si Si17 1 0.5693 0.7979 0.8086 1
Si Si18 1 0.5843 0.3662 0.1836 1
Si Si19 1 0.6052 0.1451 0.0468 1
Si Si20 1 0.6943 0.6214 0.1708 1
Si Si21 1 0.7247 0.7347 0.9998 1
Si Si22 1 0.7308 0.7454 0.3969 1
Si Si23 1 0.7533 0.9734 0.9099 1
Si Si24 1 0.7711 0.2779 0.3679 1
Si Si25 1 0.7712 0.3876 0.6209 1
Si Si26 1 0.7921 0.1360 0.7170 1
Si Si27 1 0.8863 0.0812 0.4765 1
Si Si28 1 0.9100 0.6244 0.5775 1
Si Si29 1 0.9135 0.9095 0.2875 1
O O30 1 0.0022 0.5729 0.4815 1
O O31 1 0.0310 0.5622 0.8497 1
O O32 1 0.0601 0.6463 0.0583 1
O O33 1 0.0619 0.1986 0.0632 1
O O34 1 0.0915 0.1637 0.2852 1
O O35 1 0.0946 0.3805 0.3957 1
O O36 1 0.1045 0.5896 0.2758 1
O O37 1 0.1496 0.9911 0.1333 1
O O38 1 0.1730 0.4240 0.9717 1
O O39 1 0.1753 0.7460 0.8323 1
O O40 1 0.1994 0.3515 0.1820 1
O O41 1 0.2071 0.5836 0.6783 1
O O42 1 0.2185 0.7676 0.1629 1
O O43 1 0.2422 0.5510 0.4551 1
O O44 1 0.2556 0.9282 0.7242 1
O O45 1 0.2792 0.8996 0.9691 1
O O46 1 0.3048 0.1016 0.5527 1
O O47 1 0.3129 0.2716 0.3776 1
O O48 1 0.3339 0.1586 0.1771 1
O O49 1 0.3746 0.9303 0.1871 1
O O50 1 0.3935 0.4541 0.6090 1
O O51 1 0.4007 0.6811 0.5616 1
O O52 1 0.4233 0.7914 0.8285 1
O O53 1 0.4347 0.9086 0.5625 1
O O54 1 0.4368 0.0568 0.7420 1
O O55 1 0.4393 0.3649 0.2022 1
O O56 1 0.4464 0.0785 0.3664 1
O O57 1 0.4593 0.2896 0.7591 1
O O58 1 0.4884 0.2513 0.5305 1
O O59 1 0.5113 0.1464 0.9381 1
O O60 1 0.5564 0.0770 0.1627 1
O O61 1 0.5933 0.7700 0.6719 1
O O62 1 0.5938 0.7709 0.4446 1
O O63 1 0.6152 0.5037 0.1573 1
O O64 1 0.6276 0.4072 0.6461 1
O O65 1 0.6296 0.9260 0.8455 1
O O66 1 0.6311 0.7448 0.1148 1
O O67 1 0.6321 0.2839 0.0766 1
O O68 1 0.6445 0.6993 0.8862 1
O O69 1 0.6485 0.1485 0.7397 1
O O70 1 0.6507 0.3169 0.3004 1
O O71 1 0.7237 0.0693 0.0105 1
O O72 1 0.7317 0.6323 0.3068 1
O O73 1 0.7723 0.1345 0.3994 1
O O74 1 0.7782 0.8583 0.3165 1
O O75 1 0.7810 0.3576 0.4840 1
O O76 1 0.7992 0.6231 0.0634 1
O O77 1 0.8094 0.8508 0.9690 1
O O78 1 0.8167 0.7133 0.5083 1
O O79 1 0.8318 0.2768 0.6985 1
O O80 1 0.8323 0.0562 0.6054 1
O O81 1 0.8401 0.5133 0.6426 1
O O82 1 0.8430 0.0491 0.8229 1
O O83 1 0.8971 0.3023 0.2957 1
O O84 1 0.9283 0.0210 0.1924 1
O O85 1 0.9494 0.9648 0.4157 1
O O86 1 0.9832 0.4244 0.0672 1
O O87 1 0.9865 0.1880 0.4842 1
O O88 1 0.9919 0.6964 0.6722 1
O O89 1 0.9942 0.7966 0.2409 1
] | 5.014 | 0.121 | 0.6738 | 0.1073 |
MP | Zn2(PS3)3 | data_[Zn8P12S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8204]
_cell_length_b [10.8108]
_cell_length_c [7.1289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0499]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zn2(PS3)3]
_chemical_formula_sum '[Zn8 P12 S36]'
_cell_volume [1444.8434]
_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 8 0.1234 0.1710 0.6613 1
P P1 4 0.0242 0.0000 0.3609 1
P P2 4 0.1289 0.5000 0.6907 1
P P3 4 0.2238 0.5000 0.3883 1
S S4 8 0.0787 0.1597 0.3417 1
S S5 8 0.0886 0.3521 0.8147 1
S S6 8 0.2477 0.1588 0.7306 1
S S7 4 0.0690 0.0000 0.8203 1
S S8 4 0.1110 0.5000 0.3896 1
S S9 4 0.2420 0.5000 0.6902 1
] | 1.821 | 0.0 | 0.4346 | 0.0 |
MP | ZnO | data_[Zn2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.2052]
_cell_length_b [3.2052]
_cell_length_c [5.5169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ZnO]
_chemical_formula_sum '[Zn2 O2]'
_cell_volume [49.0843]
_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 0.0011 1
O O1 2 0.3333 0.6667 0.3861 1
] | 0.452 | 0.3 | 0.1918 | 0.2088 |
MP | LiMnP2O7 | data_[Li4Mn4P8O28]
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 [Cc]
_cell_length_a [15.5220]
_cell_length_b [4.9786]
_cell_length_c [8.7724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiMnP2O7]
_chemical_formula_sum '[Li4 Mn4 P8 O28]'
_cell_volume [631.4535]
_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 0.3000 0.1679 0.9553 1
Mn Mn1 4 0.0024 0.4893 0.5040 1
P P2 4 0.1001 0.1370 0.3057 1
P P3 4 0.4028 0.3682 0.6915 1
O O4 4 0.0010 0.0344 0.7450 1
O O5 4 0.0934 0.3285 0.4395 1
O O6 4 0.0955 0.2956 0.1508 1
O O7 4 0.1773 0.0574 0.8606 1
O O8 4 0.3266 0.4360 0.1237 1
O O9 4 0.4035 0.2249 0.8511 1
O O10 4 0.4073 0.1451 0.5686 1
] | 1.733 | 0.046 | 0.424 | 0.0509 |
MP | LiMo8(P2O11)4 | data_[Li1Mo8P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.9733]
_cell_length_b [10.0036]
_cell_length_c [10.2165]
_cell_angle_alpha [66.9902]
_cell_angle_beta [67.2948]
_cell_angle_gamma [80.5608]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMo8(P2O11)4]
_chemical_formula_sum '[Li1 Mo8 P8 O44]'
_cell_volume [865.3811]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Mo Mo1 2 0.0360 0.7811 0.8514 1
Mo Mo2 2 0.0767 0.3236 0.7064 1
Mo Mo3 2 0.4240 0.1748 0.2926 1
Mo Mo4 2 0.4650 0.7151 0.1440 1
P P5 2 0.2063 0.4580 0.3275 1
P P6 2 0.2198 0.4687 0.8810 1
P P7 2 0.2791 0.0316 0.1168 1
P P8 2 0.2925 0.0440 0.6714 1
O O9 2 0.0018 0.7705 0.0895 1
O O10 2 0.0075 0.7620 0.3560 1
O O11 2 0.0515 0.8076 0.6726 1
O O12 2 0.0622 0.5068 0.2975 1
O O13 2 0.1180 0.3669 0.0378 1
O O14 2 0.1226 0.0599 0.1117 1
O O15 2 0.1710 0.9375 0.8052 1
O O16 2 0.1856 0.6259 0.8828 1
O O17 2 0.1972 0.4536 0.4817 1
O O18 2 0.2015 0.4522 0.7481 1
O O19 2 0.2496 0.3119 0.3043 1
O O20 2 0.2544 0.1942 0.6889 1
O O21 2 0.2922 0.0497 0.2512 1
O O22 2 0.2990 0.0474 0.5184 1
O O23 2 0.3202 0.8742 0.1152 1
O O24 2 0.3234 0.5730 0.1987 1
O O25 2 0.3770 0.4323 0.8826 1
O O26 2 0.3827 0.1348 0.9609 1
O O27 2 0.4383 0.9966 0.6977 1
O O28 2 0.4483 0.6967 0.3216 1
O O29 2 0.4907 0.7376 0.6478 1
O O30 2 0.4956 0.7433 0.9099 1
] | 0.388 | 0.01 | 0.173 | 0.0152 |
MP | MnCdAu2 | data_[Mn2Cd2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.6352]
_cell_length_b [11.4817]
_cell_length_c [16.2437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MnCdAu2]
_chemical_formula_sum '[Mn2 Cd2 Au4]'
_cell_volume [1983.5237]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2323 0.0000 0.0000 1
] | 0.411 | 1.235 | 0.1799 | 0.5115 |
MP | Li2MnVO4 | data_[Li6Mn3V3O12]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1412]
_cell_length_b [6.1095]
_cell_length_c [7.7798]
_cell_angle_alpha [81.5978]
_cell_angle_beta [72.0023]
_cell_angle_gamma [88.3084]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2MnVO4]
_chemical_formula_sum '[Li6 Mn3 V3 O12]'
_cell_volume [229.8788]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0011 0.0853 0.1680 1
Li Li1 2 0.0031 0.7641 0.4915 1
Li Li2 2 0.0075 0.5961 0.1607 1
Mn Mn3 2 0.4940 0.3337 0.1673 1
Mn Mn4 1 0.5000 0.5000 0.5000 1
V V5 2 0.4948 0.1635 0.8318 1
V V6 1 0.5000 0.0000 0.5000 1
O O7 2 0.2552 0.1998 0.6712 1
O O8 2 0.2597 0.0316 0.3345 1
O O9 2 0.2617 0.3657 0.0064 1
O O10 2 0.2815 0.8754 0.9877 1
O O11 2 0.2837 0.5514 0.3235 1
O O12 2 0.2910 0.7143 0.6549 1
] | 0.702 | 0.074 | 0.2547 | 0.0737 |
MP | Li4Zn(PO4)2 | data_[Li16Zn4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
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 [8.2222]
_cell_length_b [10.4043]
_cell_length_c [8.2093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4Zn(PO4)2]
_chemical_formula_sum '[Li16 Zn4 P8 O32]'
_cell_volume [679.4742]
_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 0.1495 0.1513 0.6510 1
Li Li1 4 0.3453 0.6621 0.3426 1
Li Li2 4 0.3983 0.1645 0.4007 1
Li Li3 4 0.4780 0.0729 0.7277 1
Zn Zn4 4 0.0922 0.6567 0.5913 1
P P5 4 0.2324 0.5933 0.9657 1
P P6 4 0.2888 0.0915 0.0267 1
O O7 4 0.0717 0.6031 0.8154 1
O O8 4 0.1364 0.1669 0.0606 1
O O9 4 0.1952 0.6697 0.1158 1
O O10 4 0.2443 0.5535 0.4912 1
O O11 4 0.2746 0.0473 0.5218 1
O O12 4 0.3376 0.1500 0.8717 1
O O13 4 0.3833 0.6553 0.9123 1
O O14 4 0.4371 0.1010 0.1868 1
] | 4.807 | 0.0 | 0.6633 | 0.0 |
MP | Li6TiMn3(PO4)6 | data_[Li6Ti1Mn3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6200]
_cell_length_b [8.6566]
_cell_length_c [8.7663]
_cell_angle_alpha [61.4426]
_cell_angle_beta [61.3810]
_cell_angle_gamma [61.4064]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6TiMn3(PO4)6]
_chemical_formula_sum '[Li6 Ti1 Mn3 P6 O24]'
_cell_volume [477.1993]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0034 0.9809 0.9740 1
Li Li1 1 0.1534 0.7142 0.3463 1
Li Li2 1 0.3430 0.1526 0.7194 1
Li Li3 1 0.5075 0.4927 0.5213 1
Li Li4 1 0.6487 0.8353 0.2578 1
Li Li5 1 0.7251 0.3458 0.1438 1
Ti Ti6 1 0.1487 0.1513 0.1487 1
Mn Mn7 1 0.3541 0.3468 0.3503 1
Mn Mn8 1 0.6432 0.6400 0.6461 1
Mn Mn9 1 0.8546 0.8565 0.8543 1
P P10 1 0.0413 0.4591 0.7575 1
P P11 1 0.2486 0.9513 0.5525 1
P P12 1 0.4593 0.7557 0.0487 1
P P13 1 0.5597 0.2490 0.9461 1
P P14 1 0.7498 0.0408 0.4473 1
P P15 1 0.9557 0.5516 0.2516 1
O O16 1 0.0234 0.3869 0.1807 1
O O17 1 0.0776 0.2644 0.9158 1
O O18 1 0.0902 0.9225 0.7370 1
O O19 1 0.1042 0.5214 0.3225 1
O O20 1 0.1838 0.0197 0.3849 1
O O21 1 0.2312 0.4424 0.5985 1
O O22 1 0.2633 0.9128 0.0880 1
O O23 1 0.3059 0.1025 0.5392 1
O O24 1 0.3884 0.1837 0.0156 1
O O25 1 0.4173 0.7712 0.5347 1
O O26 1 0.4380 0.5877 0.2295 1
O O27 1 0.4914 0.7305 0.8756 1
O O28 1 0.5442 0.3084 0.0939 1
O O29 1 0.5584 0.4029 0.7612 1
O O30 1 0.5878 0.2320 0.4291 1
O O31 1 0.6182 0.8034 0.0359 1
O O32 1 0.7091 0.8849 0.4486 1
O O33 1 0.7428 0.0781 0.9343 1
O O34 1 0.7619 0.5555 0.3970 1
O O35 1 0.7899 0.9938 0.6172 1
O O36 1 0.8797 0.4789 0.7138 1
O O37 1 0.9138 0.0826 0.2615 1
O O38 1 0.9348 0.7431 0.1007 1
O O39 1 0.9976 0.6181 0.8191 1
] | 0.056 | 0.062 | 0.0412 | 0.0643 |
MP | AlP2H5O9 | data_[Al4P8H20O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9657]
_cell_length_b [9.3658]
_cell_length_c [9.3296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlP2H5O9]
_chemical_formula_sum '[Al4 P8 H20 O36]'
_cell_volume [652.1416]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1324 0.2121 0.4329 1
P P1 4 0.1269 0.6213 0.8669 1
P P2 4 0.3742 0.1090 0.7665 1
H H3 4 0.1327 0.0883 0.1372 1
H H4 4 0.2235 0.5986 0.2241 1
H H5 4 0.2519 0.0400 0.0435 1
H H6 4 0.3775 0.6991 0.5797 1
H H7 4 0.4259 0.6428 0.9233 1
O O8 4 0.0291 0.6455 0.9783 1
O O9 4 0.0686 0.7217 0.7302 1
O O10 4 0.1213 0.0369 0.3187 1
O O11 4 0.1542 0.1054 0.0399 1
O O12 4 0.2895 0.2142 0.8430 1
O O13 4 0.3305 0.5509 0.2956 1
O O14 4 0.3316 0.6625 0.9676 1
O O15 4 0.3371 0.1390 0.5976 1
O O16 4 0.4150 0.6113 0.6467 1
] | 5.529 | 0.021 | 0.6984 | 0.0275 |
MP | LiMnPO4 | data_[Li4Mn4P4O16]
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 [P2_1/c]
_cell_length_a [5.2721]
_cell_length_b [6.1887]
_cell_length_c [10.5742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4319]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li4 Mn4 P4 O16]'
_cell_volume [314.1103]
_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 0.4119 0.6394 0.0750 1
Mn Mn1 4 0.0499 0.1112 0.8364 1
P P2 4 0.3955 0.1500 0.1356 1
O O3 4 0.2516 0.1666 0.2389 1
O O4 4 0.2830 0.5627 0.5529 1
O O5 4 0.2837 0.6440 0.2758 1
O O6 4 0.3127 0.1653 0.5263 1
] | 3.731 | 0.037 | 0.6007 | 0.0429 |
MP | NaSm9Si6(SO12)2 | data_[Na2Sm18Si12S4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.8691]
_cell_length_b [6.7794]
_cell_length_c [19.7407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NaSm9Si6(SO12)2]
_chemical_formula_sum '[Na2 Sm18 Si12 S4 O48]'
_cell_volume [1143.9317]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3335 0.2573 0.3334 1
Sm Sm1 2 0.0188 0.0007 0.6274 1
Sm Sm2 2 0.2358 0.0009 0.4905 1
Sm Sm3 2 0.2518 0.4948 0.1216 1
Sm Sm4 2 0.3331 0.2574 0.8333 1
Sm Sm5 2 0.6651 0.2464 0.1668 1
Sm Sm6 2 0.6680 0.2483 0.6665 1
Sm Sm7 2 0.7450 0.0024 0.3820 1
Sm Sm8 2 0.7573 0.4968 0.5045 1
Sm Sm9 2 0.9912 0.4976 0.3742 1
Si Si10 2 0.0298 0.0025 0.8081 1
Si Si11 2 0.3838 0.0041 0.7069 1
Si Si12 2 0.4071 0.4976 0.0155 1
Si Si13 2 0.5862 0.0034 0.9850 1
Si Si14 2 0.6241 0.4953 0.7965 1
Si Si15 2 0.9690 0.4984 0.6880 1
S S16 2 0.0055 0.2574 0.5036 1
S S17 2 0.9949 0.2504 0.9966 1
O O18 2 0.0798 0.1810 0.3701 1
O O19 2 0.0931 0.1976 0.8657 1
O O20 2 0.1281 0.0060 0.7614 1
O O21 2 0.1564 0.4898 0.7419 1
O O22 2 0.2599 0.1796 0.1700 1
O O23 2 0.2686 0.1990 0.6810 1
O O24 2 0.3272 0.4898 0.9218 1
O O25 2 0.3620 0.3056 0.0524 1
O O26 2 0.3621 0.3061 0.5500 1
O O27 2 0.3947 0.0070 0.9360 1
O O28 2 0.4772 0.0064 0.8027 1
O O29 2 0.5063 0.0033 0.6738 1
O O30 2 0.5163 0.4883 0.8363 1
O O31 2 0.5284 0.4992 0.1989 1
O O32 2 0.6023 0.4976 0.0653 1
O O33 2 0.6392 0.1974 0.9534 1
O O34 2 0.6525 0.0038 0.0794 1
O O35 2 0.6589 0.1815 0.4599 1
O O36 2 0.7395 0.3088 0.3209 1
O O37 2 0.7417 0.3032 0.8172 1
O O38 2 0.8412 0.0005 0.7467 1
O O39 2 0.8694 0.4951 0.2358 1
O O40 2 0.8931 0.3041 0.6301 1
O O41 2 0.9024 0.3080 0.1293 1
] | 3.065 | 0.0 | 0.5533 | 0.0 |
MP | Ca4GdB3O10 | data_[Ca8Gd2B6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Gd 1.2000 1.8000 1.0750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1507]
_cell_length_b [16.1775]
_cell_length_c [3.5831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca4GdB3O10]
_chemical_formula_sum '[Ca8 Gd2 B6 O20]'
_cell_volume [463.3657]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2364 0.3181 0.3425 1
Ca Ca1 4 0.3584 0.1128 0.6726 1
Gd Gd2 2 0.4989 0.5000 0.9979 1
B B3 4 0.0510 0.1949 0.9197 1
B B4 2 0.1247 0.5000 0.2988 1
O O5 4 0.0328 0.2697 0.7284 1
O O6 4 0.0390 0.4255 0.2520 1
O O7 4 0.2082 0.1724 0.1169 1
O O8 4 0.4135 0.3569 0.9183 1
O O9 2 0.1719 0.0000 0.5782 1
O O10 2 0.2989 0.5000 0.3930 1
] | 3.315 | 0.0 | 0.5721 | 0.0 |
MP | Ba3Rh(CN)3 | data_[Ba6Rh2C6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.2929]
_cell_length_b [9.2929]
_cell_length_c [5.9009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3Rh(CN)3]
_chemical_formula_sum '[Ba6 Rh2 C6 N6]'
_cell_volume [441.3223]
_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 0.0701 0.6915 0.2500 1
Rh Rh1 2 0.3333 0.6667 0.7500 1
C C2 6 0.1444 0.7000 0.7500 1
N N3 6 0.0296 0.7304 0.7500 1
] | 0.627 | 0.0 | 0.2373 | 0.0 |
MP | GaH20C2S2NO14 | data_[Ga2H40C4S4N2O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.3148]
_cell_length_b [10.9740]
_cell_length_c [11.4507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [GaH20C2S2NO14]
_chemical_formula_sum '[Ga2 H40 C4 S4 N2 O28]'
_cell_volume [771.3120]
_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 0.2562 0.9957 0.7438 1
H H1 2 0.0129 0.1441 0.8379 1
H H2 2 0.0471 0.5066 0.1315 1
H H3 2 0.0544 0.5432 0.6966 1
H H4 2 0.0635 0.8476 0.5642 1
H H5 2 0.0770 0.9880 0.1327 1
H H6 2 0.0993 0.9033 0.3308 1
H H7 2 0.1007 0.4674 0.4317 1
H H8 2 0.1093 0.1787 0.6043 1
H H9 2 0.1309 0.8063 0.8530 1
H H10 2 0.1955 0.1157 0.1900 1
H H11 2 0.2199 0.0447 0.3919 1
H H12 2 0.3804 0.1860 0.6373 1
H H13 2 0.3841 0.8660 0.2082 1
H H14 2 0.3870 0.5253 0.0739 1
H H15 2 0.3994 0.8128 0.8899 1
H H16 2 0.4387 0.4814 0.3777 1
H H17 2 0.4443 0.1407 0.9310 1
H H18 2 0.4669 0.9967 0.1354 1
H H19 2 0.4833 0.4914 0.7034 1
H H20 2 0.4943 0.8444 0.6570 1
C C21 2 0.1070 0.0016 0.3161 1
C C22 2 0.4059 0.9648 0.2120 1
S S23 2 0.1580 0.3103 0.0072 1
S S24 2 0.3337 0.6779 0.4973 1
N N25 2 0.1897 0.0224 0.2062 1
O O26 2 0.0072 0.2768 0.8921 1
O O27 2 0.0106 0.0563 0.8099 1
O O28 2 0.0366 0.9229 0.6086 1
O O29 2 0.0869 0.2571 0.1118 1
O O30 2 0.1066 0.7230 0.4931 1
O O31 2 0.1556 0.4478 0.0175 1
O O32 2 0.2470 0.1557 0.6651 1
O O33 2 0.2647 0.8362 0.8279 1
O O34 2 0.3262 0.5414 0.4829 1
O O35 2 0.3840 0.2675 0.0094 1
O O36 2 0.4132 0.7340 0.3978 1
O O37 2 0.4739 0.0671 0.8865 1
O O38 2 0.4779 0.7080 0.6160 1
O O39 2 0.4959 0.4337 0.3166 1
] | 4.714 | 0.089 | 0.6584 | 0.0849 |
MP | GdAgS2 | data_[Gd8Ag8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.7151]
_cell_length_b [7.6966]
_cell_length_c [12.7925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [GdAgS2]
_chemical_formula_sum '[Gd8 Ag8 S16]'
_cell_volume [759.5981]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.0019 0.2571 0.2471 1
Gd Gd1 2 0.2474 0.5032 0.5030 1
Gd Gd2 2 0.2537 0.0046 0.0031 1
Gd Gd3 2 0.4980 0.2487 0.7475 1
Ag Ag4 2 0.0019 0.2539 0.6965 1
Ag Ag5 2 0.2435 0.5041 0.0327 1
Ag Ag6 2 0.2578 0.9994 0.5294 1
Ag Ag7 2 0.4998 0.7493 0.7906 1
S S8 2 0.0214 0.2759 0.0292 1
S S9 2 0.0271 0.7802 0.5347 1
S S10 2 0.2246 0.5297 0.2865 1
S S11 2 0.2250 0.4800 0.7208 1
S S12 2 0.2743 0.0255 0.2215 1
S S13 2 0.2753 0.9762 0.7863 1
S S14 2 0.4724 0.7262 0.0354 1
S S15 2 0.4768 0.2296 0.5288 1
] | 1.08 | 0.086 | 0.329 | 0.0827 |
MP | AlP3(NCl3)3 | data_[Al4P12N12Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [12.3206]
_cell_length_b [12.0344]
_cell_length_c [11.0281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [AlP3(NCl3)3]
_chemical_formula_sum '[Al4 P12 N12 Cl36]'
_cell_volume [1635.1313]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.5960 0.5700 1
Al Al1 2 0.0000 0.8454 0.1021 1
P P2 4 0.1160 0.9737 0.3234 1
P P3 4 0.1163 0.4817 0.8008 1
P P4 2 0.0000 0.0321 0.5332 1
P P5 2 0.0000 0.3418 0.9594 1
N N6 4 0.1093 0.0030 0.4627 1
N N7 4 0.1094 0.3887 0.9015 1
N N8 2 0.0000 0.5146 0.7317 1
N N9 2 0.0000 0.9347 0.2572 1
Cl Cl10 4 0.1402 0.8905 0.9996 1
Cl Cl11 4 0.1419 0.6973 0.5635 1
Cl Cl12 4 0.1775 0.1025 0.2305 1
Cl Cl13 4 0.1814 0.6203 0.8690 1
Cl Cl14 4 0.2214 0.4335 0.6748 1
Cl Cl15 4 0.2234 0.8532 0.2993 1
Cl Cl16 2 0.0000 0.1752 0.9490 1
Cl Cl17 2 0.0000 0.1957 0.5756 1
Cl Cl18 2 0.0000 0.3677 0.1390 1
Cl Cl19 2 0.0000 0.4661 0.4374 1
Cl Cl20 2 0.0000 0.6752 0.1564 1
Cl Cl21 2 0.0000 0.9593 0.6950 1
] | 3.734 | 0.0 | 0.6009 | 0.0 |
MP | Cs(BH)3 | data_[Cs8B24H24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.7296]
_cell_length_b [9.7296]
_cell_length_c [9.7296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs(BH)3]
_chemical_formula_sum '[Cs8 B24 H24]'
_cell_volume [921.0418]
_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 8 0.2500 0.2500 0.2500 1
B B1 24 0.0000 0.0000 0.1257 1
H H2 24 0.0000 0.0000 0.2501 1
] | 4.324 | 0.053 | 0.637 | 0.0569 |
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 [Pnma]
_cell_length_a [10.1771]
_cell_length_b [3.6193]
_cell_length_c [10.3339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [V2O5]
_chemical_formula_sum '[V8 O20]'
_cell_volume [380.6414]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0719 0.7500 0.3980 1
V V1 4 0.1247 0.2500 0.9849 1
O O2 4 0.0002 0.7500 0.2595 1
O O3 4 0.0643 0.2500 0.4593 1
O O4 4 0.0696 0.7500 0.9634 1
O O5 4 0.2083 0.2500 0.1166 1
O O6 4 0.2454 0.7500 0.3634 1
] | 2.34 | 0.014 | 0.4904 | 0.0199 |
MP | LiVF4 | data_[Li2V2F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6202]
_cell_length_b [4.7591]
_cell_length_c [5.6998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiVF4]
_chemical_formula_sum '[Li2 V2 F8]'
_cell_volume [139.4877]
_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 0.5000 0.0000 0.5000 1
V V1 2 0.0000 0.0000 0.0000 1
F F2 4 0.1418 0.2082 0.3443 1
F F3 4 0.3311 0.6860 0.6396 1
] | 2.456 | 0.0 | 0.5015 | 0.0 |
MP | PrAl22O34 | data_[Pr1Al22O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6508]
_cell_length_b [9.7840]
_cell_length_c [11.8103]
_cell_angle_alpha [105.7810]
_cell_angle_beta [90.0655]
_cell_angle_gamma [90.0438]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PrAl22O34]
_chemical_formula_sum '[Pr1 Al22 O34]'
_cell_volume [628.3526]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.5620 0.3067 0.4802 1
Al Al1 1 0.0001 0.0961 0.7843 1
Al Al2 1 0.0002 0.4486 0.3556 1
Al Al3 1 0.0004 0.6501 0.9502 1
Al Al4 1 0.0017 0.9034 0.2181 1
Al Al5 1 0.0017 0.9967 0.9968 1
Al Al6 1 0.2478 0.3456 0.7874 1
Al Al7 1 0.2499 0.1523 0.2090 1
Al Al8 1 0.2503 0.6570 0.2187 1
Al Al9 1 0.2511 0.8433 0.7799 1
Al Al10 1 0.4988 0.5980 0.7838 1
Al Al11 1 0.4993 0.8484 0.0473 1
Al Al12 1 0.4994 0.4031 0.2100 1
Al Al13 1 0.4996 0.1491 0.9459 1
Al Al14 1 0.4999 0.5024 0.0014 1
Al Al15 1 0.5002 0.0538 0.6484 1
Al Al16 1 0.5022 0.9527 0.3543 1
Al Al17 1 0.7472 0.8439 0.7813 1
Al Al18 1 0.7516 0.1495 0.2044 1
Al Al19 1 0.7537 0.6561 0.2186 1
Al Al20 1 0.7548 0.3469 0.7915 1
Al Al21 1 0.9979 0.5465 0.6460 1
Al Al22 1 0.9999 0.3511 0.0502 1
O O23 1 0.0009 0.2979 0.8914 1
O O24 1 0.0009 0.7038 0.1134 1
O O25 1 0.0011 0.1906 0.0995 1
O O26 1 0.0011 0.8090 0.9005 1
O O27 1 0.0029 0.5946 0.2931 1
O O28 1 0.2352 0.0450 0.8996 1
O O29 1 0.2377 0.9553 0.0996 1
O O30 1 0.2495 0.1566 0.7127 1
O O31 1 0.2503 0.6522 0.7052 1
O O32 1 0.2517 0.8476 0.2940 1
O O33 1 0.2617 0.3439 0.2983 1
O O34 1 0.2653 0.4533 0.1011 1
O O35 1 0.2667 0.5451 0.8995 1
O O36 1 0.4979 0.7960 0.8862 1
O O37 1 0.4983 0.2035 0.1085 1
O O38 1 0.4992 0.6906 0.1001 1
O O39 1 0.4996 0.9025 0.7047 1
O O40 1 0.5003 0.3129 0.9009 1
O O41 1 0.5018 0.5921 0.2843 1
O O42 1 0.5028 0.1037 0.2912 1
O O43 1 0.5039 0.4035 0.7114 1
O O44 1 0.5050 0.0533 0.5006 1
O O45 1 0.7347 0.5450 0.9014 1
O O46 1 0.7353 0.4539 0.1009 1
O O47 1 0.7438 0.3405 0.2901 1
O O48 1 0.7499 0.6537 0.7109 1
O O49 1 0.7509 0.1579 0.7128 1
O O50 1 0.7510 0.8469 0.2930 1
O O51 1 0.7626 0.9551 0.0983 1
O O52 1 0.7647 0.0452 0.9000 1
O O53 1 0.9053 0.4693 0.5001 1
O O54 1 0.9989 0.9064 0.7150 1
O O55 1 0.9994 0.4028 0.7127 1
O O56 1 0.9999 0.0943 0.2812 1
] | 0.127 | 0.037 | 0.0772 | 0.0429 |
MP | InGa4Sb5 | data_[In3Ga12Sb15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4775]
_cell_length_b [4.4775]
_cell_length_c [54.5418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [InGa4Sb5]
_chemical_formula_sum '[In3 Ga12 Sb15]'
_cell_volume [946.9643]
_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
[
In In0 3 0.0000 0.0000 0.3995 1
Ga Ga1 3 0.0000 0.0000 0.2003 1
Ga Ga2 3 0.0000 0.0000 0.5998 1
Ga Ga3 3 0.0000 0.0000 0.8015 1
Ga Ga4 3 0.0000 0.0000 0.9988 1
Sb Sb5 3 0.0000 0.0000 0.1507 1
Sb Sb6 3 0.0000 0.0000 0.3475 1
Sb Sb7 3 0.0000 0.0000 0.5500 1
Sb Sb8 3 0.0000 0.0000 0.7525 1
Sb Sb9 3 0.0000 0.0000 0.9494 1
] | 0.014 | 0.05 | 0.0138 | 0.0544 |
MP | LiSb(TeO4)3 | data_[Li1Sb1Te3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1181]
_cell_length_b [5.3355]
_cell_length_c [7.4007]
_cell_angle_alpha [93.4067]
_cell_angle_beta [90.1471]
_cell_angle_gamma [89.9932]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiSb(TeO4)3]
_chemical_formula_sum '[Li1 Sb1 Te3 O12]'
_cell_volume [201.7357]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.4978 0.9241 0.7889 1
Sb Sb1 1 0.9995 0.0034 0.0057 1
Te Te2 1 0.0019 0.0059 0.4969 1
Te Te3 1 0.4992 0.4989 0.0020 1
Te Te4 1 0.5006 0.5005 0.4944 1
O O5 1 0.1291 0.0078 0.7439 1
O O6 1 0.1850 0.3282 0.0622 1
O O7 1 0.1886 0.6907 0.4290 1
O O8 1 0.3179 0.1880 0.4312 1
O O9 1 0.3309 0.8226 0.0475 1
O O10 1 0.3755 0.5204 0.7450 1
O O11 1 0.6374 0.5046 0.2497 1
O O12 1 0.6801 0.1912 0.9314 1
O O13 1 0.6854 0.8191 0.5637 1
O O14 1 0.7977 0.6942 0.9277 1
O O15 1 0.8123 0.3177 0.5671 1
O O16 1 0.8665 0.0042 0.2565 1
] | 1.4 | 0.03 | 0.3796 | 0.0364 |
MP | LiY2In | data_[Li2Y4In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.7623]
_cell_length_b [12.8773]
_cell_length_c [18.3153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiY2In]
_chemical_formula_sum '[Li2 Y4 In2]'
_cell_volume [3010.0119]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Y Y1 4 0.0000 0.2653 0.0000 1
In In2 2 0.0000 0.5000 0.0000 1
] | 0.042 | 2.421 | 0.0329 | 0.7186 |
MP | TbMg149 | data_[Tb1Mg149]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9925]
_cell_length_b [15.9925]
_cell_length_c [15.6217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [TbMg149]
_chemical_formula_sum '[Tb1 Mg149]'
_cell_volume [3460.1023]
_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
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
Mg Mg1 12 0.0680 0.3356 0.1677 1
Mg Mg2 12 0.2006 0.0000 0.3335 1
Mg Mg3 12 0.4005 0.0002 0.3338 1
Mg Mg4 12 0.4656 0.1330 0.1665 1
Mg Mg5 6 0.0002 0.4002 0.0000 1
Mg Mg6 6 0.0029 0.2050 0.0000 1
Mg Mg7 6 0.0667 0.5334 0.1673 1
Mg Mg8 6 0.0668 0.3336 0.5000 1
Mg Mg9 6 0.0680 0.1359 0.1697 1
Mg Mg10 6 0.1999 0.5999 0.3337 1
Mg Mg11 6 0.2002 0.4004 0.3341 1
Mg Mg12 6 0.2638 0.1319 0.1646 1
Mg Mg13 6 0.2671 0.5343 0.1673 1
Mg Mg14 6 0.3997 0.1999 0.3328 1
Mg Mg15 6 0.4670 0.1342 0.5000 1
Mg Mg16 6 0.6000 0.2000 0.3328 1
Mg Mg17 3 0.0661 0.5330 0.5000 1
Mg Mg18 3 0.0668 0.1336 0.5000 1
Mg Mg19 3 0.2005 0.6003 0.0000 1
Mg Mg20 3 0.2016 0.4032 0.0000 1
Mg Mg21 3 0.2668 0.5335 0.5000 1
Mg Mg22 3 0.2671 0.1336 0.5000 1
Mg Mg23 3 0.4012 0.2006 0.0000 1
Mg Mg24 3 0.6001 0.2001 0.0000 1
Mg Mg25 2 0.0000 0.0000 0.3347 1
Mg Mg26 2 0.6667 0.3333 0.1661 1
Mg Mg27 1 0.6667 0.3333 0.5000 1
] | 0.251 | 0.006 | 0.1275 | 0.0101 |
MP | V2Co2Se2O11 | data_[V4Co4Se4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.8910]
_cell_length_b [9.0192]
_cell_length_c [10.7299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [V2Co2Se2O11]
_chemical_formula_sum '[V4 Co4 Se4 O22]'
_cell_volume [464.3826]
_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
[
V V0 4 0.4671 0.5614 0.1501 1
Co Co1 4 0.0423 0.0719 0.3673 1
Se Se2 2 0.1416 0.7500 0.8987 1
Se Se3 2 0.3862 0.7500 0.4532 1
O O4 4 0.2078 0.5978 0.4982 1
O O5 4 0.2382 0.0403 0.2126 1
O O6 4 0.2417 0.0756 0.7398 1
O O7 4 0.3766 0.5997 0.9530 1
O O8 2 0.1706 0.7500 0.7443 1
O O9 2 0.3076 0.2500 0.4316 1
O O10 2 0.3219 0.7500 0.1496 1
] | 1.326 | 0.026 | 0.3686 | 0.0325 |
MP | Li4Co5SnO12 | data_[Li8Co10Sn2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0906]
_cell_length_b [8.6816]
_cell_length_c [10.0553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9695]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li4Co5SnO12]
_chemical_formula_sum '[Li8 Co10 Sn2 O24]'
_cell_volume [437.6769]
_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 0.0812 0.3341 0.2534 1
Li Li1 4 0.0837 0.6635 0.2539 1
Co Co2 2 0.0000 0.1669 0.5000 1
Co Co3 2 0.0000 0.3334 0.0000 1
Co Co4 2 0.0000 0.5031 0.5000 1
Co Co5 2 0.0000 0.6665 0.0000 1
Co Co6 2 0.0000 0.8329 0.5000 1
Sn Sn7 2 0.0000 0.0001 0.0000 1
O O8 4 0.1079 0.4997 0.8934 1
O O9 4 0.1431 0.8220 0.8928 1
O O10 4 0.1433 0.1782 0.8927 1
O O11 4 0.1807 0.6620 0.6104 1
O O12 4 0.1834 0.3350 0.6017 1
O O13 4 0.2187 0.0074 0.6005 1
] | 0.216 | 0.082 | 0.1144 | 0.0798 |
MP | Hg3(SeI)2 | data_[Hg24Se16I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [10.0788]
_cell_length_b [20.0411]
_cell_length_c [9.9675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Hg3(SeI)2]
_chemical_formula_sum '[Hg24 Se16 I16]'
_cell_volume [2013.3395]
_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
[
Hg Hg0 8 0.0000 0.1167 0.9501 1
Hg Hg1 8 0.2205 0.2500 0.4951 1
Hg Hg2 8 0.2500 0.0988 0.2500 1
Se Se3 16 0.2474 0.1224 0.5061 1
I I4 8 0.0000 0.0008 0.2545 1
I I5 4 0.0000 0.2500 0.2658 1
I I6 4 0.0000 0.2500 0.7471 1
] | 1.297 | 0.0 | 0.3643 | 0.0 |
MP | CaTaAlO5 | data_[Ca4Ta4Al4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.7876]
_cell_length_b [9.0140]
_cell_length_c [7.4599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CaTaAlO5]
_chemical_formula_sum '[Ca4 Ta4 Al4 O20]'
_cell_volume [414.9832]
_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 0.4974 0.1668 0.2704 1
Ta Ta1 4 0.4990 0.4976 0.0008 1
Al Al2 4 0.4980 0.1848 0.7508 1
O O3 4 0.0009 0.0742 0.7513 1
O O4 4 0.1027 0.2036 0.1139 1
O O5 4 0.1919 0.4396 0.4123 1
O O6 4 0.3085 0.0589 0.5877 1
O O7 4 0.3916 0.2977 0.8846 1
] | 3.845 | 0.001 | 0.6081 | 0.0024 |
MP | Li2CrFeO4 | data_[Li8Cr4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1941]
_cell_length_b [5.8526]
_cell_length_c [5.0602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1645]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2CrFeO4]
_chemical_formula_sum '[Li8 Cr4 Fe4 O16]'
_cell_volume [285.1701]
_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 0.2491 0.3749 0.2454 1
Cr Cr1 4 0.0000 0.1270 0.2500 1
Fe Fe2 4 0.0000 0.3761 0.7500 1
O O3 8 0.1110 0.3790 0.4937 1
O O4 8 0.1124 0.1284 0.9884 1
] | 2.15 | 0.033 | 0.4712 | 0.0392 |
MP | CsSrBr3 | data_[Cs4Sr4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6073]
_cell_length_b [15.5324]
_cell_length_c [11.5167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsSrBr3]
_chemical_formula_sum '[Cs4 Sr4 Br12]'
_cell_volume [824.1628]
_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 0.2527 0.2500 1
Sr Sr1 4 0.0000 0.0000 0.0000 1
Br Br2 8 0.0000 0.3699 0.5478 1
Br Br3 4 0.0000 0.0667 0.7500 1
] | 4.564 | 0.002 | 0.6504 | 0.0042 |
MP | TaHO3 | data_[Ta8H8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.7552]
_cell_length_b [7.7552]
_cell_length_c [10.2359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TaHO3]
_chemical_formula_sum '[Ta8 H8 O24]'
_cell_volume [615.6242]
_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
[
Ta Ta0 8 0.0000 0.2500 0.1250 1
H H1 8 0.0000 0.0000 0.3011 1
O O2 16 0.1753 0.1753 0.0000 1
O O3 8 0.0000 0.0000 0.2061 1
] | 2.943 | 0.077 | 0.5437 | 0.076 |
MP | BaMnO2 | data_[Ba16Mn16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6668]
_cell_length_b [9.7515]
_cell_length_c [11.4941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaMnO2]
_chemical_formula_sum '[Ba16 Mn16 O32]'
_cell_volume [1195.5827]
_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
[
Ba Ba0 8 0.2305 0.0218 0.6165 1
Ba Ba1 4 0.0661 0.2500 0.8789 1
Ba Ba2 4 0.0759 0.2500 0.3583 1
Mn Mn3 8 0.0790 0.5949 0.3612 1
Mn Mn4 8 0.1127 0.6063 0.8623 1
O O5 8 0.0430 0.0219 0.2104 1
O O6 8 0.2350 0.0546 0.8902 1
O O7 4 0.0000 0.0000 0.5000 1
O O8 4 0.0548 0.2500 0.6511 1
O O9 4 0.1462 0.7500 0.9966 1
O O10 4 0.1731 0.7500 0.7329 1
] | 1.278 | 0.038 | 0.3613 | 0.0438 |
MP | Tl4CuTeO6 | data_[Tl8Cu2Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0478]
_cell_length_b [8.9312]
_cell_length_c [9.4394]
_cell_angle_alpha [67.3697]
_cell_angle_beta [73.2376]
_cell_angle_gamma [80.6126]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl4CuTeO6]
_chemical_formula_sum '[Tl8 Cu2 Te2 O12]'
_cell_volume [449.8219]
_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
[
Tl Tl0 2 0.0796 0.8823 0.1986 1
Tl Tl1 2 0.1372 0.7383 0.6685 1
Tl Tl2 2 0.2677 0.3928 0.4761 1
Tl Tl3 2 0.4856 0.0712 0.2288 1
Cu Cu4 2 0.2274 0.5512 0.0581 1
Te Te5 2 0.3406 0.3348 0.8666 1
O O6 2 0.0654 0.4279 0.7772 1
O O7 2 0.1635 0.3339 0.0794 1
O O8 2 0.2652 0.1149 0.9209 1
O O9 2 0.3726 0.7392 0.0489 1
O O10 2 0.4064 0.5572 0.8392 1
O O11 2 0.4713 0.6460 0.3435 1
] | 0.47 | 0.0 | 0.1968 | 0.0 |
MP | TlCrNiF6 | data_[Tl4Cr4Ni4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2953]
_cell_length_b [7.3464]
_cell_length_c [10.3915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [TlCrNiF6]
_chemical_formula_sum '[Tl4 Cr4 Ni4 F24]'
_cell_volume [556.9221]
_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 0.0000 0.2500 0.6180 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
Ni Ni2 4 0.2500 0.2500 0.2500 1
F F3 16 0.1931 0.0480 0.1226 1
F F4 4 0.0000 0.2500 0.3271 1
F F5 4 0.0000 0.2500 0.9322 1
] | 3.246 | 0.0 | 0.567 | 0.0 |
MP | MoCl6 | data_[Mo1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.4461]
_cell_length_b [6.4461]
_cell_length_c [5.8551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [MoCl6]
_chemical_formula_sum '[Mo1 Cl6]'
_cell_volume [210.6970]
_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
[
Mo Mo0 1 0.0000 0.0000 0.5000 1
Cl Cl1 6 0.0000 0.2929 0.7269 1
] | 1.094 | 0.0 | 0.3315 | 0.0 |
MP | LaBr3O7 | data_[La2Br6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5924]
_cell_length_b [7.3548]
_cell_length_c [8.7864]
_cell_angle_alpha [83.7048]
_cell_angle_beta [87.6276]
_cell_angle_gamma [75.3371]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaBr3O7]
_chemical_formula_sum '[La2 Br6 O14]'
_cell_volume [409.6136]
_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 0.2028 0.2040 0.7561 1
Br Br1 2 0.1744 0.2956 0.1829 1
Br Br2 2 0.3104 0.7426 0.5241 1
Br Br3 2 0.3267 0.7449 0.0233 1
O O4 2 0.0408 0.5422 0.7463 1
O O5 2 0.0764 0.2017 0.0325 1
O O6 2 0.1645 0.7460 0.3700 1
O O7 2 0.2494 0.9704 0.5586 1
O O8 2 0.3933 0.8973 0.8719 1
O O9 2 0.4343 0.3035 0.5343 1
O O10 2 0.4572 0.3191 0.8577 1
] | 2.109 | 0.0 | 0.4669 | 0.0 |
MP | Fe14O15 | data_[Fe28O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.8737]
_cell_length_b [6.8737]
_cell_length_c [12.9747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Fe14O15]
_chemical_formula_sum '[Fe28 O30]'
_cell_volume [613.0225]
_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 16 0.0954 0.7071 0.1657 1
Fe Fe1 8 0.1147 0.6988 0.5000 1
Fe Fe2 4 0.0000 0.0000 0.3375 1
O O3 16 0.0946 0.7033 0.3355 1
O O4 8 0.1117 0.6764 0.0000 1
O O5 4 0.0000 0.0000 0.1817 1
O O6 2 0.0000 0.0000 0.5000 1
] | 1.019 | 0.058 | 0.3183 | 0.061 |
MP | In4(SnO4)3 | data_[In8Sn6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3098]
_cell_length_b [6.3386]
_cell_length_c [12.6213]
_cell_angle_alpha [99.4498]
_cell_angle_beta [99.3735]
_cell_angle_gamma [99.2633]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In4(SnO4)3]
_chemical_formula_sum '[In8 Sn6 O24]'
_cell_volume [482.0683]
_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 1 0.1379 0.3107 0.8017 1
In In1 1 0.3094 0.6016 0.0665 1
In In2 1 0.3133 0.6050 0.5693 1
In In3 1 0.3970 0.8638 0.8465 1
In In4 1 0.6024 0.1342 0.1533 1
In In5 1 0.6033 0.1348 0.6566 1
In In6 1 0.6906 0.3962 0.4332 1
In In7 1 0.8598 0.6879 0.1976 1
Sn Sn8 1 0.0010 0.0009 0.9990 1
Sn Sn9 1 0.0019 0.9994 0.5007 1
Sn Sn10 1 0.1330 0.3162 0.3004 1
Sn Sn11 1 0.3962 0.8644 0.3449 1
Sn Sn12 1 0.6859 0.3984 0.9318 1
Sn Sn13 1 0.8617 0.6852 0.6988 1
O O14 1 0.0483 0.9034 0.8389 1
O O15 1 0.0678 0.9022 0.3435 1
O O16 1 0.0855 0.3144 0.9699 1
O O17 1 0.0940 0.3102 0.4644 1
O O18 1 0.1659 0.5829 0.7079 1
O O19 1 0.1800 0.5757 0.2122 1
O O20 1 0.3120 0.9378 0.0424 1
O O21 1 0.3173 0.9427 0.5421 1
O O22 1 0.4054 0.1761 0.2934 1
O O23 1 0.4105 0.5828 0.4062 1
O O24 1 0.4288 0.1808 0.7965 1
O O25 1 0.4299 0.5785 0.9099 1
O O26 1 0.5752 0.8258 0.2162 1
O O27 1 0.5860 0.4199 0.0864 1
O O28 1 0.5879 0.8169 0.7097 1
O O29 1 0.5936 0.4243 0.5917 1
O O30 1 0.6828 0.0482 0.4480 1
O O31 1 0.6905 0.0713 0.9572 1
O O32 1 0.8202 0.4324 0.7953 1
O O33 1 0.8252 0.4124 0.2910 1
O O34 1 0.9005 0.6847 0.0262 1
O O35 1 0.9065 0.6906 0.5341 1
O O36 1 0.9423 0.0951 0.6558 1
O O37 1 0.9505 0.0921 0.1608 1
] | 1.39 | 0.039 | 0.3781 | 0.0447 |
MP | B9H11 | data_[B72H88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [11.1567]
_cell_length_b [12.4719]
_cell_length_c [10.9045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [B9H11]
_chemical_formula_sum '[B72 H88]'
_cell_volume [1517.2978]
_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
[
B B0 8 0.0028 0.6037 0.2351 1
B B1 8 0.0452 0.5309 0.7935 1
B B2 8 0.0561 0.1127 0.9987 1
B B3 8 0.0641 0.6409 0.3975 1
B B4 8 0.0729 0.5312 0.5063 1
B B5 8 0.0856 0.1583 0.1479 1
B B6 8 0.1407 0.5637 0.6691 1
B B7 8 0.1502 0.0612 0.2468 1
B B8 8 0.1737 0.0520 0.0850 1
H H9 8 0.0356 0.6031 0.7043 1
H H10 8 0.0357 0.5779 0.8880 1
H H11 8 0.0405 0.6544 0.1509 1
H H12 8 0.0626 0.5117 0.2327 1
H H13 8 0.0835 0.1683 0.9144 1
H H14 8 0.1149 0.2498 0.1600 1
H H15 8 0.1307 0.7151 0.4071 1
H H16 8 0.1319 0.5546 0.4005 1
H H17 8 0.2082 0.6377 0.6753 1
H H18 8 0.2268 0.0579 0.5452 1
H H19 8 0.2304 0.0883 0.3121 1
] | 2.965 | 0.0 | 0.5454 | 0.0 |
MP | CsTb(MoO4)2 | data_[Cs4Tb4Mo8O32]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9229]
_cell_length_b [10.6561]
_cell_length_c [7.8357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsTb(MoO4)2]
_chemical_formula_sum '[Cs4 Tb4 Mo8 O32]'
_cell_volume [688.9467]
_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 0.1959 0.7500 1
Tb Tb1 4 0.0000 0.2288 0.2500 1
Mo Mo2 8 0.1937 0.4989 0.2335 1
O O3 8 0.0225 0.3929 0.4663 1
O O4 8 0.1344 0.0806 0.2015 1
O O5 8 0.1870 0.4283 0.9316 1
O O6 8 0.2240 0.1552 0.6231 1
] | 3.118 | 0.044 | 0.5574 | 0.0492 |
MP | Pr(HO)3 | data_[Pr2H6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.5613]
_cell_length_b [3.7706]
_cell_length_c [6.5971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Pr(HO)3]
_chemical_formula_sum '[Pr2 H6 O6]'
_cell_volume [142.4555]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.3395 0.5000 0.6759 1
Pr Pr1 1 0.6655 0.0000 0.3353 1
H H2 1 0.1403 0.0000 0.8589 1
H H3 1 0.1414 0.0000 0.3118 1
H H4 1 0.2804 0.5000 0.1425 1
H H5 1 0.7181 0.0000 0.8600 1
H H6 1 0.8589 0.5000 0.7145 1
H H7 1 0.8641 0.5000 0.1463 1
O O8 1 0.0886 0.0000 0.6930 1
O O9 1 0.3102 0.0000 0.4076 1
O O10 1 0.3967 0.5000 0.0916 1
O O11 1 0.6078 0.0000 0.9183 1
O O12 1 0.6921 0.5000 0.6059 1
O O13 1 0.9122 0.5000 0.3114 1
] | 3.812 | 0.002 | 0.606 | 0.0042 |
MP | Te3P2O11 | data_[Te12P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.6616]
_cell_length_b [7.4987]
_cell_length_c [10.1454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te3P2O11]
_chemical_formula_sum '[Te12 P8 O44]'
_cell_volume [953.8200]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.1505 0.2441 0.5537 1
Te Te1 4 0.2365 0.6953 0.4694 1
Te Te2 4 0.3589 0.2215 0.3673 1
P P3 4 0.0728 0.6857 0.1732 1
P P4 4 0.4126 0.6948 0.7684 1
O O5 4 0.0494 0.1903 0.3632 1
O O6 4 0.0963 0.7089 0.3269 1
O O7 4 0.1222 0.5122 0.1282 1
O O8 4 0.1255 0.6544 0.6049 1
O O9 4 0.2301 0.0581 0.9510 1
O O10 4 0.2552 0.2009 0.2192 1
O O11 4 0.2558 0.1063 0.4801 1
O O12 4 0.3405 0.6568 0.3172 1
O O13 4 0.3747 0.6434 0.6224 1
O O14 4 0.4048 0.5326 0.8681 1
O O15 4 0.4701 0.2478 0.2119 1
] | 3.423 | 0.0 | 0.5798 | 0.0 |
MP | SmBr3 | data_[Sm4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0521]
_cell_length_b [14.3140]
_cell_length_c [9.2424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SmBr3]
_chemical_formula_sum '[Sm4 Br12]'
_cell_volume [536.0693]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.2586 0.2500 1
Br Br1 8 0.0000 0.3431 0.5681 1
Br Br2 4 0.0000 0.0981 0.7500 1
] | 3.016 | 0.0 | 0.5495 | 0.0 |
MP | La3GaO6 | data_[La12Ga4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.4701]
_cell_length_b [11.8818]
_cell_length_c [5.7072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La3GaO6]
_chemical_formula_sum '[La12 Ga4 O24]'
_cell_volume [642.1881]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1934 0.1069 0.0328 1
La La1 4 0.0000 0.3957 0.0729 1
Ga Ga2 4 0.0000 0.1936 0.4956 1
O O3 8 0.1518 0.2625 0.3301 1
O O4 8 0.1597 0.4862 0.8004 1
O O5 4 0.0000 0.0462 0.3712 1
O O6 4 0.0000 0.2148 0.8197 1
] | 4.004 | 0.003 | 0.618 | 0.0058 |
MP | Cs2NaTmCl6 | data_[Cs8Na4Tm4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Tm 1.2500 1.7500 1.0950
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8496]
_cell_length_b [10.8496]
_cell_length_c [10.8496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaTmCl6]
_chemical_formula_sum '[Cs8 Na4 Tm4 Cl24]'
_cell_volume [1277.1493]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Tm Tm2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2404 1
] | 5.449 | 0.0 | 0.6947 | 0.0 |
MP | GdCu(MoO4)2 | data_[Gd8Cu8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.9329]
_cell_length_b [14.8133]
_cell_length_c [10.3820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [GdCu(MoO4)2]
_chemical_formula_sum '[Gd8 Cu8 Mo16 O64]'
_cell_volume [1527.5984]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.2226 0.6036 0.4653 1
Cu Cu1 8 0.1912 0.6953 0.8181 1
Mo Mo2 8 0.0002 0.5572 0.7802 1
Mo Mo3 8 0.1698 0.1529 0.1033 1
O O4 8 0.0077 0.6660 0.4124 1
O O5 8 0.0944 0.0245 0.3684 1
O O6 8 0.1017 0.1243 0.6132 1
O O7 8 0.1085 0.0012 0.8310 1
O O8 8 0.1112 0.6316 0.6816 1
O O9 8 0.2116 0.0379 0.0756 1
O O10 8 0.2251 0.1817 0.2649 1
O O11 8 0.2431 0.7274 0.9887 1
] | 0.082 | 0.012 | 0.0553 | 0.0176 |
MP | LiV3(OF3)2 | data_[Li2V6O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6102]
_cell_length_b [4.6898]
_cell_length_c [10.5047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiV3(OF3)2]
_chemical_formula_sum '[Li2 V6 O4 F12]'
_cell_volume [274.3993]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
V V1 4 0.2691 0.5166 0.2527 1
V V2 2 0.5000 0.0000 0.5000 1
O O3 4 0.4820 0.6855 0.8283 1
F F4 4 0.0193 0.2136 0.1814 1
F F5 4 0.2256 0.7040 0.0752 1
F F6 4 0.2783 0.1960 0.9240 1
] | 1.494 | 0.0 | 0.3928 | 0.0 |
MP | MgGeH12(OF)6 | data_[Mg2Ge2H24O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
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 [P2_1/c]
_cell_length_a [6.6770]
_cell_length_b [9.7419]
_cell_length_c [8.5618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgGeH12(OF)6]
_chemical_formula_sum '[Mg2 Ge2 H24 O12 F12]'
_cell_volume [547.9304]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Ge Ge1 2 0.5000 0.0000 0.5000 1
H H2 4 0.0362 0.5592 0.8175 1
H H3 4 0.1988 0.0281 0.7411 1
H H4 4 0.2496 0.7283 0.5339 1
H H5 4 0.2523 0.1698 0.2010 1
H H6 4 0.2559 0.2266 0.0278 1
H H7 4 0.3636 0.6107 0.6435 1
O O8 4 0.0655 0.0310 0.7741 1
O O9 4 0.1838 0.1650 0.0898 1
O O10 4 0.2490 0.6297 0.5573 1
F F11 4 0.2589 0.5954 0.9674 1
F F12 4 0.3669 0.1533 0.4084 1
F F13 4 0.4497 0.0553 0.6945 1
] | 4.72 | 0.004 | 0.6587 | 0.0073 |
MP | Li2Mo(PO4)2 | data_[Li4Mo2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0094]
_cell_length_b [8.7494]
_cell_length_c [6.9250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9436]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2Mo(PO4)2]
_chemical_formula_sum '[Li4 Mo2 P4 O16]'
_cell_volume [301.8817]
_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 0.2495 0.4928 0.2618 1
Li Li1 2 0.2504 0.1368 0.9040 1
Mo Mo2 2 0.2403 0.4997 0.7390 1
P P3 2 0.2121 0.8235 0.0205 1
P P4 2 0.2971 0.1803 0.4822 1
O O5 2 0.0028 0.6240 0.5521 1
O O6 2 0.0580 0.8451 0.2049 1
O O7 2 0.0970 0.9238 0.8552 1
O O8 2 0.1875 0.6483 0.9766 1
O O9 2 0.2915 0.3580 0.4990 1
O O10 2 0.4328 0.1103 0.6661 1
O O11 2 0.4332 0.1390 0.2950 1
O O12 2 0.4813 0.3627 0.9302 1
] | 1.758 | 0.037 | 0.4271 | 0.0429 |
MP | AgH5S2O9 | data_[Ag4H20S8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4101]
_cell_length_b [13.3072]
_cell_length_c [8.2832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgH5S2O9]
_chemical_formula_sum '[Ag4 H20 S8 O36]'
_cell_volume [778.0262]
_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 0.1034 0.5384 0.7785 1
H H1 4 0.1410 0.2212 0.4543 1
H H2 4 0.3125 0.7275 0.0452 1
H H3 4 0.3648 0.0679 0.9771 1
H H4 4 0.4544 0.7014 0.7045 1
H H5 4 0.4662 0.6714 0.2171 1
S S6 4 0.0063 0.1946 0.1116 1
S S7 4 0.3963 0.0196 0.7349 1
O O8 4 0.0758 0.6140 0.5075 1
O O9 4 0.0896 0.1564 0.2856 1
O O10 4 0.1322 0.7229 0.8968 1
O O11 4 0.1805 0.2418 0.0680 1
O O12 4 0.2491 0.5078 0.0815 1
O O13 4 0.2853 0.0665 0.8529 1
O O14 4 0.4418 0.7323 0.1392 1
O O15 4 0.4683 0.5956 0.7866 1
O O16 4 0.5000 0.0704 0.1734 1
] | 3.692 | 0.0 | 0.5982 | 0.0 |
MP | CoH18C4N7O8 | data_[Co2H36C8N14O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3175]
_cell_length_b [18.5769]
_cell_length_c [6.3811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8841]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CoH18C4N7O8]
_chemical_formula_sum '[Co2 H36 C8 N14 O16]'
_cell_volume [748.4734]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.5000 0.0000 0.5000 1
H H1 4 0.0281 0.1363 0.9387 1
H H2 4 0.0706 0.7019 0.3633 1
H H3 4 0.1469 0.7018 0.7912 1
H H4 4 0.1496 0.0141 0.6703 1
H H5 4 0.1815 0.5706 0.6054 1
H H6 4 0.2048 0.1846 0.1163 1
H H7 4 0.2452 0.1861 0.8382 1
H H8 4 0.3042 0.5393 0.8204 1
H H9 2 0.2913 0.7500 0.2654 1
H H10 2 0.3320 0.7500 0.9538 1
C C11 4 0.1274 0.1843 0.9602 1
C C12 2 0.1195 0.7500 0.2790 1
C C13 2 0.1707 0.7500 0.8874 1
N N14 4 0.2580 0.5269 0.6688 1
N N15 4 0.3650 0.5435 0.2487 1
N N16 4 0.3751 0.0959 0.4410 1
N N17 2 0.0114 0.7500 0.0618 1
O O18 4 0.1679 0.5441 0.2253 1
O O19 4 0.1796 0.1055 0.4536 1
O O20 4 0.4774 0.5716 0.1131 1
O O21 4 0.4930 0.1473 0.3973 1
] | 2.788 | 0.405 | 0.5309 | 0.2569 |
MP | CsNa3PbO4 | data_[Cs4Na12Pb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8652]
_cell_length_b [8.8502]
_cell_length_c [11.8023]
_cell_angle_alpha [82.5985]
_cell_angle_beta [76.2964]
_cell_angle_gamma [79.4231]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsNa3PbO4]
_chemical_formula_sum '[Cs4 Na12 Pb4 O16]'
_cell_volume [682.0932]
_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 2 0.0072 0.3825 0.8800 1
Cs Cs1 2 0.0423 0.1419 0.6256 1
Na Na2 2 0.1850 0.9478 0.8942 1
Na Na3 2 0.1873 0.4434 0.3973 1
Na Na4 2 0.1953 0.1778 0.1462 1
Na Na5 2 0.4293 0.0429 0.3761 1
Na Na6 2 0.4598 0.5699 0.8741 1
Na Na7 2 0.4806 0.3265 0.6137 1
Pb Pb8 2 0.1742 0.7080 0.6479 1
Pb Pb9 2 0.4387 0.7955 0.1319 1
O O10 2 0.1352 0.2004 0.3516 1
O O11 2 0.1689 0.7123 0.8267 1
O O12 2 0.1763 0.9368 0.0941 1
O O13 2 0.1887 0.4905 0.5883 1
O O14 2 0.3379 0.6121 0.2555 1
O O15 2 0.3743 0.8408 0.5331 1
O O16 2 0.3815 0.3325 0.0049 1
O O17 2 0.3932 0.1119 0.7739 1
] | 1.508 | 0.0 | 0.3947 | 0.0 |
MP | Cr2Bi28O47 | data_[Cr2Bi28O47]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8632]
_cell_length_b [8.8767]
_cell_length_c [17.1294]
_cell_angle_alpha [90.1012]
_cell_angle_beta [90.4320]
_cell_angle_gamma [90.3167]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr2Bi28O47]
_chemical_formula_sum '[Cr2 Bi28 O47]'
_cell_volume [1347.6188]
_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
[
Cr Cr0 1 0.0020 0.9527 0.9785 1
Cr Cr1 1 0.5385 0.4509 0.4786 1
Bi Bi2 1 0.0026 0.0004 0.6602 1
Bi Bi3 1 0.0566 0.2847 0.4982 1
Bi Bi4 1 0.1099 0.2955 0.1671 1
Bi Bi5 1 0.1113 0.2925 0.8286 1
Bi Bi6 1 0.2028 0.6088 0.6677 1
Bi Bi7 1 0.2065 0.6106 0.3305 1
Bi Bi8 1 0.2122 0.5537 0.9981 1
Bi Bi9 1 0.2833 0.9476 0.4995 1
Bi Bi10 1 0.2959 0.8896 0.1649 1
Bi Bi11 1 0.3017 0.8870 0.8289 1
Bi Bi12 1 0.3915 0.1996 0.3302 1
Bi Bi13 1 0.3932 0.1978 0.6661 1
Bi Bi14 1 0.4427 0.2107 0.0012 1
Bi Bi15 1 0.4978 0.4971 0.1599 1
Bi Bi16 1 0.4981 0.4906 0.8400 1
Bi Bi17 1 0.5564 0.7845 0.9989 1
Bi Bi18 1 0.6085 0.7948 0.3290 1
Bi Bi19 1 0.6113 0.7964 0.6673 1
Bi Bi20 1 0.7015 0.1081 0.1671 1
Bi Bi21 1 0.7038 0.1071 0.8333 1
Bi Bi22 1 0.7142 0.0548 0.4984 1
Bi Bi23 1 0.7846 0.4459 0.0004 1
Bi Bi24 1 0.7991 0.3877 0.6643 1
Bi Bi25 1 0.8028 0.3912 0.3302 1
Bi Bi26 1 0.8913 0.6925 0.8298 1
Bi Bi27 1 0.8924 0.7001 0.1662 1
Bi Bi28 1 0.9396 0.7095 0.5006 1
Bi Bi29 1 0.9996 0.9946 0.3393 1
O O30 1 0.0068 0.4958 0.3854 1
O O31 1 0.0070 0.9829 0.8817 1
O O32 1 0.0148 0.7665 0.9930 1
O O33 1 0.0792 0.7540 0.2507 1
O O34 1 0.0850 0.7449 0.7480 1
O O35 1 0.1229 0.8187 0.4198 1
O O36 1 0.1248 0.8160 0.5809 1
O O37 1 0.1468 0.0422 0.0219 1
O O38 1 0.1792 0.1208 0.4199 1
O O39 1 0.1794 0.1184 0.5803 1
O O40 1 0.2465 0.0792 0.2484 1
O O41 1 0.2490 0.0772 0.7455 1
O O42 1 0.2492 0.4186 0.2470 1
O O43 1 0.2529 0.4199 0.7514 1
O O44 1 0.3198 0.3724 0.0814 1
O O45 1 0.3215 0.3727 0.9188 1
O O46 1 0.3761 0.6794 0.9194 1
O O47 1 0.3773 0.6790 0.0785 1
O O48 1 0.4180 0.7501 0.2452 1
O O49 1 0.4188 0.7458 0.7476 1
O O50 1 0.4440 0.2977 0.5110 1
O O51 1 0.4852 0.5165 0.3849 1
O O52 1 0.4977 0.9996 0.1149 1
O O53 1 0.4999 0.9967 0.6162 1
O O54 1 0.5005 0.9970 0.3828 1
O O55 1 0.5055 0.9948 0.8844 1
O O56 1 0.5790 0.2478 0.7541 1
O O57 1 0.5812 0.2477 0.2475 1
O O58 1 0.6224 0.3184 0.0799 1
O O59 1 0.6226 0.3167 0.9206 1
O O60 1 0.6801 0.6196 0.0792 1
O O61 1 0.6821 0.6207 0.9198 1
O O62 1 0.7097 0.5168 0.5121 1
O O63 1 0.7464 0.5781 0.7463 1
O O64 1 0.7466 0.9171 0.7487 1
O O65 1 0.7523 0.9187 0.2496 1
O O66 1 0.7541 0.5815 0.2473 1
O O67 1 0.8162 0.8766 0.5794 1
O O68 1 0.8184 0.8780 0.4203 1
O O69 1 0.8357 0.0120 0.0108 1
O O70 1 0.8777 0.1824 0.4198 1
O O71 1 0.8816 0.1791 0.5781 1
O O72 1 0.9211 0.2470 0.2506 1
O O73 1 0.9236 0.2463 0.7438 1
O O74 1 0.9984 0.4965 0.1167 1
O O75 1 0.9992 0.4898 0.8806 1
O O76 1 0.9998 0.5005 0.6165 1
] | 1.168 | 0.03 | 0.3439 | 0.0364 |
MP | V3Pb5ClO12 | data_[V6Pb10Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.6196]
_cell_length_b [10.6196]
_cell_length_c [7.3258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [V3Pb5ClO12]
_chemical_formula_sum '[V6 Pb10 Cl2 O24]'
_cell_volume [715.4909]
_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
[
V V0 6 0.0293 0.4138 0.7500 1
Pb Pb1 6 0.0233 0.7619 0.7500 1
Pb Pb2 4 0.3333 0.6667 0.4906 1
Cl Cl3 2 0.0000 0.0000 0.0000 1
O O4 12 0.0911 0.3608 0.5612 1
O O5 6 0.1241 0.6066 0.7500 1
O O6 6 0.1587 0.6562 0.2500 1
] | 2.808 | 0.0 | 0.5326 | 0.0 |
MP | Li2Cu3F8 | data_[Li8Cu12F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.5319]
_cell_length_b [8.5319]
_cell_length_c [8.5319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Li2Cu3F8]
_chemical_formula_sum '[Li8 Cu12 F32]'
_cell_volume [621.0660]
_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 0.0071 0.4929 0.5071 1
Cu Cu1 12 0.1096 0.6250 0.1404 1
F F2 24 0.1055 0.8738 0.6315 1
F F3 8 0.1120 0.6120 0.8880 1
] | 0.021 | 0.044 | 0.019 | 0.0492 |
MP | Sb2TeF14 | data_[Sb8Te4F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6111]
_cell_length_b [14.5654]
_cell_length_c [10.0029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2TeF14]
_chemical_formula_sum '[Sb8 Te4 F56]'
_cell_volume [1108.5250]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0973 0.5557 0.2586 1
Sb Sb1 4 0.3338 0.6083 0.7694 1
Te Te2 4 0.2169 0.2303 0.5262 1
F F3 4 0.0193 0.0982 0.4033 1
F F4 4 0.0350 0.1492 0.1488 1
F F5 4 0.1008 0.2138 0.8793 1
F F6 4 0.1229 0.5232 0.7167 1
F F7 4 0.1685 0.6839 0.8578 1
F F8 4 0.1729 0.5060 0.4239 1
F F9 4 0.1826 0.0474 0.6624 1
F F10 4 0.2867 0.6744 0.6102 1
F F11 4 0.2927 0.6321 0.2344 1
F F12 4 0.3566 0.5386 0.9281 1
F F13 4 0.3649 0.1681 0.0402 1
F F14 4 0.3676 0.1718 0.4087 1
F F15 4 0.4618 0.1839 0.6830 1
F F16 4 0.4707 0.5229 0.6759 1
] | 3.965 | 0.0 | 0.6156 | 0.0 |
MP | Zn(GaS2)2 | data_[Zn4Ga8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4951]
_cell_length_b [7.3313]
_cell_length_c [5.9927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zn(GaS2)2]
_chemical_formula_sum '[Zn4 Ga8 S16]'
_cell_volume [548.9634]
_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 0.2332 0.7500 0.4954 1
Ga Ga1 4 0.0000 0.0000 0.0000 1
Ga Ga2 4 0.0862 0.2500 0.4165 1
S S3 8 0.1621 0.0043 0.2408 1
S S4 4 0.0778 0.7500 0.7617 1
S S5 4 0.0900 0.2500 0.7937 1
] | 1.291 | 0.144 | 0.3633 | 0.1224 |
MP | BaV2CdO7 | data_[Ba4V8Cd4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.6616]
_cell_length_b [5.7991]
_cell_length_c [7.6417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaV2CdO7]
_chemical_formula_sum '[Ba4 V8 Cd4 O28]'
_cell_volume [694.0443]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2147 0.7500 0.6403 1
V V1 4 0.0613 0.2500 0.7974 1
V V2 4 0.1403 0.7500 0.1662 1
Cd Cd3 4 0.0509 0.2500 0.3825 1
O O4 8 0.0591 0.0090 0.6585 1
O O5 8 0.1512 0.5094 0.2992 1
O O6 4 0.0338 0.7500 0.0666 1
O O7 4 0.1521 0.2500 0.9132 1
O O8 4 0.2204 0.7500 0.0180 1
] | 3.118 | 0.009 | 0.5574 | 0.014 |
MP | GdAsO4 | data_[Gd2As2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.8487]
_cell_length_b [7.1994]
_cell_length_c [4.8490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [GdAsO4]
_chemical_formula_sum '[Gd2 As2 O8]'
_cell_volume [168.0738]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.3823 0.2500 0.8644 1
As As1 2 0.1270 0.7500 0.6430 1
O O2 4 0.2989 0.5659 0.8140 1
O O3 2 0.1565 0.7500 0.2950 1
O O4 2 0.2220 0.2500 0.3329 1
] | 1.158 | 0.046 | 0.3422 | 0.0509 |
MP | SrLaTiMnO6 | data_[Sr3La3Ti3Mn3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.6129]
_cell_length_b [5.6129]
_cell_length_c [13.6154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [SrLaTiMnO6]
_chemical_formula_sum '[Sr3 La3 Ti3 Mn3 O18]'
_cell_volume [371.4815]
_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
[
Sr Sr0 3 0.0000 0.0000 0.7502 1
La La1 3 0.0000 0.0000 0.2506 1
Ti Ti2 3 0.0000 0.0000 0.0011 1
Mn Mn3 3 0.0000 0.0000 0.5004 1
O O4 9 0.0053 0.5462 0.7486 1
O O5 9 0.1079 0.3392 0.5840 1
] | 1.369 | 0.117 | 0.375 | 0.1046 |
MP | Ba2LaI7 | data_[Ba8La4I28]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.4363]
_cell_length_b [15.4393]
_cell_length_c [14.9736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba2LaI7]
_chemical_formula_sum '[Ba8 La4 I28]'
_cell_volume [1921.2716]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2151 0.0459 0.7507 1
Ba Ba1 2 0.2420 0.2907 0.1378 1
Ba Ba2 2 0.2556 0.6332 0.6389 1
Ba Ba3 2 0.3207 0.8634 0.2413 1
La La4 2 0.1785 0.3463 0.5500 1
La La5 2 0.1936 0.5740 0.0482 1
I I6 2 0.0463 0.0095 0.5097 1
I I7 2 0.0503 0.2092 0.8876 1
I I8 2 0.0724 0.9263 0.9892 1
I I9 2 0.1099 0.2621 0.3577 1
I I10 2 0.1172 0.6605 0.8579 1
I I11 2 0.1185 0.7397 0.3986 1
I I12 2 0.2063 0.5015 0.2503 1
I I13 2 0.2145 0.4230 0.7483 1
I I14 2 0.3820 0.0862 0.2114 1
I I15 2 0.3858 0.8399 0.7172 1
I I16 2 0.4190 0.1928 0.6205 1
I I17 2 0.4635 0.4414 0.0261 1
I I18 2 0.4786 0.7072 0.1073 1
I I19 2 0.4882 0.4602 0.5425 1
] | 2.917 | 0.05 | 0.5416 | 0.0544 |
MP | Fe4C14O13 | data_[Fe16C56O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5354]
_cell_length_b [22.4863]
_cell_length_c [12.3642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.6191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe4C14O13]
_chemical_formula_sum '[Fe16 C56 O52]'
_cell_volume [2042.1236]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.3119 0.1562 0.6208 1
Fe Fe1 4 0.3316 0.6664 0.7898 1
Fe Fe2 4 0.4018 0.6231 0.6311 1
Fe Fe3 4 0.4122 0.0351 0.6819 1
C C4 4 0.1059 0.1306 0.5799 1
C C5 4 0.1325 0.6447 0.7179 1
C C6 4 0.2108 0.5744 0.5273 1
C C7 4 0.2215 0.1415 0.4436 1
C C8 4 0.2522 0.0044 0.7031 1
C C9 4 0.2536 0.6849 0.5263 1
C C10 4 0.2836 0.7467 0.7539 1
C C11 4 0.3055 0.2332 0.5885 1
C C12 4 0.3094 0.0083 0.5091 1
C C13 4 0.3768 0.1848 0.7899 1
C C14 4 0.3910 0.6632 0.9590 1
C C15 4 0.4546 0.0198 0.2545 1
C C16 4 0.4777 0.6047 0.8117 1
C C17 4 0.4833 0.5921 0.5460 1
O O18 4 0.0348 0.6193 0.9512 1
O O19 4 0.0857 0.5450 0.4502 1
O O20 4 0.1224 0.0685 0.9802 1
O O21 4 0.1504 0.7211 0.4484 1
O O22 4 0.1514 0.5183 0.2120 1
O O23 4 0.1558 0.1351 0.3270 1
O O24 4 0.2357 0.1066 0.0584 1
O O25 4 0.2486 0.5112 0.9007 1
O O26 4 0.2499 0.7032 0.2367 1
O O27 4 0.2827 0.2163 0.0645 1
O O28 4 0.3491 0.2163 0.8502 1
O O29 4 0.4255 0.6605 0.0669 1
O O30 4 0.4701 0.0710 0.0117 1
] | 0.931 | 1.393 | 0.302 | 0.546 |
MP | Ce2ZrO6 | data_[Ce2Zr1O6]
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 [P-3m1]
_cell_length_a [3.8099]
_cell_length_b [3.8099]
_cell_length_c [9.2165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ce2ZrO6]
_chemical_formula_sum '[Ce2 Zr1 O6]'
_cell_volume [115.8540]
_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
[
Ce Ce0 2 0.3333 0.6667 0.6744 1
Zr Zr1 1 0.0000 0.0000 0.0000 1
O O2 2 0.0000 0.0000 0.2361 1
O O3 2 0.3333 0.6667 0.4138 1
O O4 2 0.3333 0.6667 0.9295 1
] | 1.841 | 0.043 | 0.437 | 0.0483 |
MP | Na7Bi3P12(Pb5O24)2 | data_[Na7Bi3P12Pb10O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.7449]
_cell_length_b [9.8064]
_cell_length_c [14.3334]
_cell_angle_alpha [89.9898]
_cell_angle_beta [89.9433]
_cell_angle_gamma [60.2164]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na7Bi3P12(Pb5O24)2]
_chemical_formula_sum '[Na7 Bi3 P12 Pb10 O48]'
_cell_volume [1188.8010]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0004 0.7230 0.6241 1
Na Na1 1 0.3315 0.3357 0.4915 1
Na Na2 1 0.3322 0.3316 0.0034 1
Na Na3 1 0.3345 0.3327 0.2585 1
Na Na4 1 0.6634 0.6685 0.2483 1
Na Na5 1 0.6715 0.6641 0.7488 1
Na Na6 1 0.9986 0.2799 0.8751 1
Bi Bi7 1 0.3176 0.3477 0.7540 1
Bi Bi8 1 0.6741 0.6525 0.0011 1
Bi Bi9 1 0.6784 0.6653 0.5065 1
P P10 1 0.0251 0.3762 0.1189 1
P P11 1 0.0318 0.3732 0.6273 1
P P12 1 0.3788 0.5947 0.6249 1
P P13 1 0.3811 0.5950 0.1215 1
P P14 1 0.4008 0.9742 0.3773 1
P P15 1 0.4016 0.9793 0.8723 1
P P16 1 0.5961 0.0234 0.6243 1
P P17 1 0.5998 0.0188 0.1210 1
P P18 1 0.6205 0.4064 0.8731 1
P P19 1 0.6251 0.4021 0.3772 1
P P20 1 0.9673 0.6307 0.8704 1
P P21 1 0.9720 0.6257 0.3794 1
Pb Pb22 1 0.0061 0.2553 0.3719 1
Pb Pb23 1 0.0090 0.7371 0.1285 1
Pb Pb24 1 0.2490 0.0033 0.6242 1
Pb Pb25 1 0.2496 0.0095 0.1251 1
Pb Pb26 1 0.2556 0.7496 0.8723 1
Pb Pb27 1 0.2562 0.7365 0.3769 1
Pb Pb28 1 0.7386 0.0056 0.3729 1
Pb Pb29 1 0.7398 0.2515 0.1257 1
Pb Pb30 1 0.7420 0.2557 0.6270 1
Pb Pb31 1 0.7512 0.9966 0.8723 1
O O32 1 0.0682 0.2704 0.2078 1
O O33 1 0.0784 0.2596 0.5422 1
O O34 1 0.0793 0.2697 0.7169 1
O O35 1 0.0798 0.2637 0.0344 1
O O36 1 0.1150 0.4705 0.1229 1
O O37 1 0.1305 0.4586 0.6283 1
O O38 1 0.1486 0.5066 0.8688 1
O O39 1 0.1513 0.5198 0.3807 1
O O40 1 0.2598 0.6665 0.5442 1
O O41 1 0.2698 0.6620 0.2080 1
O O42 1 0.2699 0.6490 0.0351 1
O O43 1 0.2827 0.6314 0.7180 1
O O44 1 0.3320 0.1522 0.3789 1
O O45 1 0.3363 0.1587 0.8700 1
O O46 1 0.3395 0.9198 0.2930 1
O O47 1 0.3439 0.9216 0.7877 1
O O48 1 0.3489 0.9237 0.9608 1
O O49 1 0.3630 0.9061 0.4671 1
O O50 1 0.4101 0.1153 0.6272 1
O O51 1 0.4156 0.1099 0.1257 1
O O52 1 0.4699 0.4084 0.6205 1
O O53 1 0.4722 0.4120 0.1273 1
O O54 1 0.4988 0.6591 0.1179 1
O O55 1 0.4996 0.3467 0.8734 1
O O56 1 0.5006 0.6536 0.6249 1
O O57 1 0.5174 0.3305 0.3792 1
O O58 1 0.5284 0.5878 0.3731 1
O O59 1 0.5290 0.5933 0.8700 1
O O60 1 0.5878 0.8874 0.8739 1
O O61 1 0.5884 0.8833 0.3745 1
O O62 1 0.6505 0.0771 0.7124 1
O O63 1 0.6539 0.0794 0.0360 1
O O64 1 0.6558 0.0775 0.5398 1
O O65 1 0.6587 0.8436 0.6230 1
O O66 1 0.6648 0.0645 0.2082 1
O O67 1 0.6662 0.8381 0.1170 1
O O68 1 0.7180 0.3689 0.9656 1
O O69 1 0.7317 0.3663 0.4667 1
O O70 1 0.7364 0.3381 0.7907 1
O O71 1 0.7417 0.3402 0.2927 1
O O72 1 0.8422 0.4941 0.1172 1
O O73 1 0.8508 0.4955 0.6230 1
O O74 1 0.8683 0.5459 0.8734 1
O O75 1 0.8838 0.5264 0.3741 1
O O76 1 0.8988 0.7282 0.4696 1
O O77 1 0.9180 0.7411 0.2948 1
O O78 1 0.9226 0.7437 0.7865 1
O O79 1 0.9239 0.7330 0.9613 1
] | 3.419 | 0.008 | 0.5795 | 0.0128 |
MP | TlPt3O4 | data_[Tl8Pt24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.8181]
_cell_length_b [9.8181]
_cell_length_c [9.8181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TlPt3O4]
_chemical_formula_sum '[Tl8 Pt24 O32]'
_cell_volume [946.4305]
_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
[
Tl Tl0 4 0.0000 0.0000 0.0000 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
Pt Pt2 24 0.0000 0.2500 0.2500 1
O O3 32 0.1424 0.1424 0.1424 1
] | 1.431 | 0.0 | 0.384 | 0.0 |
MP | Li2MnF5 | data_[Li8Mn4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5806]
_cell_length_b [5.4849]
_cell_length_c [9.4717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2MnF5]
_chemical_formula_sum '[Li8 Mn4 F20]'
_cell_volume [393.8214]
_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 0.0727 0.2500 0.2770 1
Li Li1 4 0.0769 0.2500 0.5662 1
Mn Mn2 4 0.1834 0.2500 0.9495 1
F F3 8 0.1306 0.0050 0.4122 1
F F4 4 0.0000 0.0000 0.0000 1
F F5 4 0.1166 0.2500 0.7641 1
F F6 4 0.2415 0.7500 0.6384 1
] | 0.866 | 0.062 | 0.2894 | 0.0643 |
MP | CuH10SO9 | data_[Cu2H20S2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4308]
_cell_length_b [6.4538]
_cell_length_c [10.9648]
_cell_angle_alpha [81.5219]
_cell_angle_beta [87.4774]
_cell_angle_gamma [70.8700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH10SO9]
_chemical_formula_sum '[Cu2 H20 S2 O18]'
_cell_volume [425.2369]
_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
[
Cu Cu0 1 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.0000 0.5000 0.5000 1
H H2 2 0.0115 0.7052 0.1806 1
H H3 2 0.1192 0.7858 0.6074 1
H H4 2 0.1488 0.1508 0.3868 1
H H5 2 0.1844 0.6074 0.9095 1
H H6 2 0.2405 0.2639 0.0163 1
H H7 2 0.2472 0.6929 0.2059 1
H H8 2 0.2524 0.1048 0.1425 1
H H9 2 0.3002 0.5735 0.8860 1
H H10 2 0.4063 0.6749 0.3806 1
H H11 2 0.4472 0.4315 0.3611 1
S S12 2 0.4030 0.9813 0.7199 1
O O13 2 0.0104 0.2472 0.4189 1
O O14 2 0.1375 0.7318 0.1357 1
O O15 2 0.1616 0.1778 0.0682 1
O O16 2 0.2413 0.2378 0.6894 1
O O17 2 0.2848 0.3391 0.5666 1
O O18 2 0.3366 0.5804 0.3477 1
O O19 2 0.3448 0.9384 0.8482 1
O O20 2 0.3519 0.8491 0.6350 1
O O21 2 0.3696 0.0131 0.2966 1
] | 0.036 | 0.254 | 0.0291 | 0.1855 |
MP | SrFe2(PO4)2 | data_[Sr4Fe8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5321]
_cell_length_b [6.9598]
_cell_length_c [10.6963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7919]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrFe2(PO4)2]
_chemical_formula_sum '[Sr4 Fe8 P8 O32]'
_cell_volume [667.6975]
_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 0.3050 0.6197 0.5175 1
Fe Fe1 4 0.0795 0.1515 0.6178 1
Fe Fe2 4 0.2879 0.1072 0.3335 1
P P3 4 0.0354 0.6741 0.6727 1
P P4 4 0.4221 0.1452 0.6197 1
O O5 4 0.0615 0.6564 0.0862 1
O O6 4 0.1071 0.7128 0.8244 1
O O7 4 0.1114 0.0079 0.1409 1
O O8 4 0.1353 0.1532 0.8550 1
O O9 4 0.3065 0.1971 0.6905 1
O O10 4 0.3452 0.5165 0.0186 1
O O11 4 0.4316 0.5805 0.7739 1
O O12 4 0.4487 0.1857 0.0362 1
] | 3.843 | 0.0 | 0.6079 | 0.0 |
MP | UPClO6 | data_[U8P8Cl8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [13.8849]
_cell_length_b [13.8849]
_cell_length_c [6.9643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [UPClO6]
_chemical_formula_sum '[U8 P8 Cl8 O48]'
_cell_volume [1342.6370]
_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
[
U U0 8 0.1234 0.3174 0.4897 1
P P1 8 0.1437 0.6846 0.5120 1
Cl Cl2 8 0.0395 0.1386 0.2796 1
O O3 8 0.0322 0.6935 0.5284 1
O O4 8 0.0472 0.5950 0.9991 1
O O5 8 0.1194 0.7461 0.0170 1
O O6 8 0.1297 0.3294 0.1711 1
O O7 8 0.1341 0.3143 0.8114 1
O O8 8 0.1842 0.7896 0.4967 1
] | 0.157 | 0.285 | 0.0905 | 0.2014 |
MP | PtPbF6 | data_[Pt3Pb3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4404]
_cell_length_b [7.4404]
_cell_length_c [7.1840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PtPbF6]
_chemical_formula_sum '[Pt3 Pb3 F18]'
_cell_volume [344.4192]
_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
[
Pt Pt0 3 0.0000 0.0000 0.0000 1
Pb Pb1 3 0.0000 0.0000 0.5000 1
F F2 18 0.0978 0.5489 0.8423 1
] | 1.971 | 0.0 | 0.4519 | 0.0 |
MP | Te2Mo | data_[Te4Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5587]
_cell_length_b [3.5587]
_cell_length_c [25.3466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Te2Mo]
_chemical_formula_sum '[Te4 Mo2]'
_cell_volume [277.9947]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.3333 0.6667 0.0800 1
Te Te1 2 0.3333 0.6667 0.2228 1
Mo Mo2 2 0.3333 0.6667 0.8486 1
] | 1.05 | 0.011 | 0.3238 | 0.0164 |
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