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 | Li7Co5O12 | data_[Li14Co10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5360]
_cell_length_b [6.6625]
_cell_length_c [10.0615]
_cell_angle_alpha [81.4714]
_cell_angle_beta [82.8516]
_cell_angle_gamma [84.3101]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Co5O12]
_chemical_formula_sum '[Li14 Co10 O24]'
_cell_volume [428.4739]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0679 0.4192 0.8696 1
Li Li1 1 0.0717 0.4164 0.3707 1
Li Li2 1 0.2474 0.2473 0.1274 1
Li Li3 1 0.2513 0.2532 0.6204 1
Li Li4 1 0.4172 0.0820 0.8827 1
Li Li5 1 0.4216 0.0854 0.3765 1
Li Li6 1 0.5811 0.9260 0.1325 1
Li Li7 1 0.5969 0.9153 0.6252 1
Li Li8 1 0.7462 0.7547 0.3824 1
Li Li9 1 0.7478 0.7449 0.8800 1
Li Li10 1 0.8282 0.1645 0.2519 1
Li Li11 1 0.8330 0.1725 0.7492 1
Li Li12 1 0.9166 0.5807 0.1160 1
Li Li13 1 0.9182 0.5812 0.6170 1
Co Co14 1 0.1626 0.8339 0.7497 1
Co Co15 1 0.1635 0.8310 0.2524 1
Co Co16 1 0.3333 0.6617 0.9992 1
Co Co17 1 0.3405 0.6701 0.4993 1
Co Co18 1 0.5062 0.4919 0.2512 1
Co Co19 1 0.5185 0.4981 0.7477 1
Co Co20 1 0.6645 0.3212 0.0078 1
Co Co21 1 0.6708 0.3304 0.5030 1
Co Co22 1 0.9928 0.0019 0.9997 1
Co Co23 1 0.9978 0.0112 0.4953 1
O O24 1 0.0483 0.7141 0.9337 1
O O25 1 0.0551 0.7114 0.4245 1
O O26 1 0.1136 0.1012 0.8343 1
O O27 1 0.1153 0.1098 0.3272 1
O O28 1 0.2255 0.5458 0.1835 1
O O29 1 0.2310 0.5504 0.6852 1
O O30 1 0.2740 0.9557 0.5607 1
O O31 1 0.2765 0.9427 0.0718 1
O O32 1 0.3961 0.3841 0.4426 1
O O33 1 0.3982 0.3758 0.9414 1
O O34 1 0.4420 0.7854 0.8187 1
O O35 1 0.4519 0.7793 0.3170 1
O O36 1 0.5375 0.2228 0.1860 1
O O37 1 0.5530 0.2302 0.6703 1
O O38 1 0.6200 0.6269 0.5632 1
O O39 1 0.6205 0.5989 0.0617 1
O O40 1 0.7094 0.0620 0.9454 1
O O41 1 0.7288 0.0430 0.4438 1
O O42 1 0.7647 0.4528 0.3273 1
O O43 1 0.7699 0.4643 0.8133 1
O O44 1 0.8911 0.8846 0.1653 1
O O45 1 0.9069 0.8828 0.6684 1
O O46 1 0.9319 0.2895 0.0538 1
O O47 1 0.9430 0.2918 0.5543 1
] | 0.096 | 0.065 | 0.0624 | 0.0667 |
MP | LiAlIr2 | data_[Li2Al2Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5998]
_cell_length_b [10.5374]
_cell_length_c [14.8180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiAlIr2]
_chemical_formula_sum '[Li2 Al2 Ir4]'
_cell_volume [1498.9450]
_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
Al Al1 2 0.0000 0.5000 0.5000 1
Ir Ir2 4 0.2350 0.5000 0.5000 1
] | 0.075 | 3.197 | 0.0516 | 0.8126 |
MP | K2FeH8(SO6)2 | data_[K8Fe4H32S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
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 [C2]
_cell_length_a [11.9745]
_cell_length_b [9.7422]
_cell_length_c [10.0418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K2FeH8(SO6)2]
_chemical_formula_sum '[K8 Fe4 H32 S8 O48]'
_cell_volume [1166.9540]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1680 0.2593 0.2481 1
K K1 4 0.1697 0.7358 0.2483 1
Fe Fe2 2 0.0000 0.4992 0.5000 1
Fe Fe3 2 0.0000 0.9999 0.0000 1
H H4 4 0.0518 0.9978 0.2789 1
H H5 4 0.0570 0.2790 0.9611 1
H H6 4 0.0571 0.7210 0.9613 1
H H7 4 0.0758 0.2582 0.6094 1
H H8 4 0.0760 0.7413 0.6102 1
H H9 4 0.0808 0.9971 0.7362 1
H H10 4 0.0810 0.6363 0.7306 1
H H11 4 0.0817 0.3628 0.7305 1
S S12 4 0.2040 0.4998 0.9540 1
S S13 4 0.2082 0.9973 0.5262 1
O O14 4 0.0146 0.0025 0.7872 1
O O15 4 0.0371 0.6601 0.6448 1
O O16 4 0.0373 0.3390 0.6450 1
O O17 4 0.1514 0.6258 0.8874 1
O O18 4 0.1515 0.3739 0.8872 1
O O19 4 0.1608 0.1246 0.5803 1
O O20 4 0.1612 0.8761 0.5928 1
O O21 4 0.1673 0.4983 0.4379 1
O O22 4 0.1749 0.0000 0.0700 1
O O23 4 0.1828 0.9905 0.3786 1
O O24 4 0.1869 0.4996 0.0972 1
O O25 2 0.0000 0.2195 0.0000 1
O O26 2 0.0000 0.7806 0.0000 1
] | 3.239 | 0.004 | 0.5665 | 0.0073 |
MP | Na2BSO4F3 | data_[Na4B2S2O8F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7073]
_cell_length_b [6.7252]
_cell_length_c [6.7370]
_cell_angle_alpha [84.3584]
_cell_angle_beta [66.3333]
_cell_angle_gamma [84.2491]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2BSO4F3]
_chemical_formula_sum '[Na4 B2 S2 O8 F6]'
_cell_volume [276.3687]
_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 0.2701 0.1544 0.6152 1
Na Na1 2 0.2770 0.5958 0.2341 1
B B2 2 0.1621 0.1247 0.1445 1
S S3 2 0.2297 0.6506 0.7266 1
O O4 2 0.0221 0.7613 0.8934 1
O O5 2 0.1566 0.4997 0.6301 1
O O6 2 0.3485 0.5634 0.8584 1
O O7 2 0.3500 0.8015 0.5568 1
F F8 2 0.0977 0.9324 0.2505 1
F F9 2 0.2343 0.2269 0.2749 1
F F10 2 0.3279 0.1011 0.9373 1
] | 5.766 | 0.0 | 0.709 | 0.0 |
MP | V2F7 | data_[V8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.2958]
_cell_length_b [4.7544]
_cell_length_c [12.7991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [V2F7]
_chemical_formula_sum '[V8 F28]'
_cell_volume [504.3013]
_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 2 0.1621 0.7487 0.5419 1
V V1 2 0.1705 0.2778 0.9742 1
V V2 2 0.3314 0.7687 0.1786 1
V V3 2 0.4447 0.2765 0.3902 1
F F4 2 0.0149 0.9787 0.4457 1
F F5 2 0.0155 0.5399 0.0432 1
F F6 2 0.1284 0.9815 0.6499 1
F F7 2 0.1464 0.4763 0.8589 1
F F8 2 0.1632 0.5869 0.2230 1
F F9 2 0.1981 0.0533 0.1069 1
F F10 2 0.2648 0.5135 0.4290 1
F F11 2 0.2956 0.0283 0.9143 1
F F12 2 0.3224 0.0062 0.3041 1
F F13 2 0.3266 0.5215 0.0517 1
F F14 2 0.3559 0.5793 0.6318 1
F F15 2 0.3979 0.0057 0.5123 1
F F16 2 0.4703 0.5122 0.2644 1
F F17 2 0.4944 0.4467 0.8610 1
] | 0.79 | 0.089 | 0.2739 | 0.0849 |
MP | BaZn2H16O11 | data_[Ba4Zn8H64O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
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 [6.3849]
_cell_length_b [18.5025]
_cell_length_c [12.2438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaZn2H16O11]
_chemical_formula_sum '[Ba4 Zn8 H64 O44]'
_cell_volume [1437.9163]
_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 0.4268 0.0602 0.7298 1
Zn Zn1 4 0.0888 0.2018 0.0528 1
Zn Zn2 4 0.0959 0.6515 0.9235 1
H H3 4 0.0036 0.2342 0.6339 1
H H4 4 0.0332 0.6627 0.6338 1
H H5 4 0.0621 0.0866 0.6117 1
H H6 4 0.0891 0.5893 0.2631 1
H H7 4 0.0985 0.7070 0.1276 1
H H8 4 0.1324 0.1891 0.4245 1
H H9 4 0.1386 0.0590 0.8955 1
H H10 4 0.1672 0.5551 0.3768 1
H H11 4 0.2278 0.6005 0.5726 1
H H12 4 0.2283 0.0487 0.1433 1
H H13 4 0.2380 0.0609 0.9347 1
H H14 4 0.2841 0.2215 0.7478 1
H H15 4 0.3465 0.6551 0.9180 1
H H16 4 0.3472 0.2146 0.8800 1
H H17 4 0.3736 0.1348 0.1564 1
H H18 4 0.4427 0.2298 0.5175 1
O O19 4 0.0128 0.6665 0.0957 1
O O20 4 0.1130 0.6680 0.5706 1
O O21 4 0.2065 0.5627 0.3026 1
O O22 4 0.2194 0.5108 0.6626 1
O O23 4 0.2279 0.1197 0.1369 1
O O24 4 0.3093 0.2459 0.4779 1
O O25 4 0.3169 0.5500 0.5771 1
O O26 4 0.3486 0.1882 0.8034 1
O O27 4 0.4010 0.0016 0.4884 1
O O28 4 0.4309 0.6727 0.1992 1
O O29 4 0.4723 0.6225 0.1375 1
] | 0.203 | 0.537 | 0.1094 | 0.3099 |
MP | DyMoClO4 | data_[Dy4Mo4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3113]
_cell_length_b [7.3297]
_cell_length_c [6.9271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2617]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [DyMoClO4]
_chemical_formula_sum '[Dy4 Mo4 Cl4 O16]'
_cell_volume [499.9628]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.2218 0.0000 0.1127 1
Mo Mo1 4 0.1378 0.5000 0.2690 1
Cl Cl2 4 0.0105 0.0000 0.7675 1
O O3 8 0.1995 0.3094 0.1529 1
O O4 4 0.0428 0.5000 0.7976 1
O O5 4 0.2067 0.5000 0.5354 1
] | 2.728 | 0.0 | 0.5258 | 0.0 |
MP | Na2MoO4 | data_[Na16Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.2446]
_cell_length_b [9.2446]
_cell_length_c [9.2446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Na2MoO4]
_chemical_formula_sum '[Na16 Mo8 O32]'
_cell_volume [790.0745]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.1250 0.1250 0.1250 1
Mo Mo1 8 0.0000 0.0000 0.5000 1
O O2 32 0.1127 0.1127 0.3873 1
] | 4.398 | 0.0 | 0.6412 | 0.0 |
MP | Li7Mn4CoO12 | data_[Li7Mn4Co1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.2106]
_cell_length_b [8.6267]
_cell_length_c [5.2150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Li7Mn4CoO12]
_chemical_formula_sum '[Li7 Mn4 Co1 O12]'
_cell_volume [217.4622]
_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 0.3300 0.0000 1
Li Li1 1 0.5000 0.0047 0.5000 1
Li Li2 1 0.5000 0.1729 0.0000 1
Li Li3 1 0.5000 0.3307 0.5000 1
Li Li4 1 0.5000 0.4939 0.0000 1
Li Li5 1 0.5000 0.6633 0.5000 1
Li Li6 1 0.5000 0.8324 0.0000 1
Mn Mn7 1 0.0000 0.0076 0.0000 1
Mn Mn8 1 0.0000 0.4967 0.5000 1
Mn Mn9 1 0.0000 0.6635 0.0000 1
Mn Mn10 1 0.0000 0.8332 0.5000 1
Co Co11 1 0.0000 0.1727 0.5000 1
O O12 2 0.2102 0.0026 0.7494 1
O O13 2 0.2151 0.5067 0.2590 1
O O14 2 0.2302 0.3348 0.7182 1
O O15 2 0.2340 0.8357 0.2232 1
O O16 2 0.2354 0.6656 0.7245 1
O O17 2 0.2365 0.1537 0.2383 1
] | 0.887 | 0.046 | 0.2936 | 0.0509 |
MP | Li4Ge5O12 | data_[Li8Ge10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2055]
_cell_length_b [9.3054]
_cell_length_c [9.7505]
_cell_angle_alpha [73.0003]
_cell_angle_beta [77.7452]
_cell_angle_gamma [78.8864]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Ge5O12]
_chemical_formula_sum '[Li8 Ge10 O24]'
_cell_volume [437.0423]
_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 0.1386 0.4069 0.4053 1
Li Li1 2 0.2730 0.9065 0.0229 1
Li Li2 2 0.3120 0.7682 0.5560 1
Li Li3 2 0.3488 0.5763 0.1123 1
Ge Ge4 2 0.1173 0.5943 0.8515 1
Ge Ge5 2 0.1885 0.2551 0.9349 1
Ge Ge6 2 0.1930 0.0997 0.6829 1
Ge Ge7 2 0.2598 0.0964 0.2675 1
Ge Ge8 2 0.4084 0.4213 0.6453 1
O O9 2 0.0497 0.2593 0.3020 1
O O10 2 0.0507 0.4325 0.7752 1
O O11 2 0.0914 0.9357 0.3714 1
O O12 2 0.1027 0.1012 0.8671 1
O O13 2 0.1486 0.7316 0.9512 1
O O14 2 0.2332 0.4227 0.0133 1
O O15 2 0.2670 0.5670 0.4838 1
O O16 2 0.3191 0.2631 0.5686 1
O O17 2 0.3458 0.0997 0.0819 1
O O18 2 0.4394 0.9379 0.6606 1
O O19 2 0.4433 0.5803 0.7299 1
O O20 2 0.4884 0.7283 0.1887 1
] | 3.02 | 0.027 | 0.5498 | 0.0335 |
MP | LiV2(PO4)3 | data_[Li4V8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.8956]
_cell_length_b [8.5977]
_cell_length_c [8.5491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiV2(PO4)3]
_chemical_formula_sum '[Li4 V8 P12 O48]'
_cell_volume [899.8032]
_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 0.2259 0.2077 0.5175 1
V V1 4 0.1084 0.2526 0.0819 1
V V2 4 0.3909 0.2502 0.9279 1
P P3 4 0.1420 0.3919 0.7483 1
P P4 4 0.3548 0.1072 0.2560 1
P P5 4 0.4999 0.4628 0.7578 1
O O6 4 0.0351 0.3365 0.5664 1
O O7 4 0.0638 0.0647 0.9394 1
O O8 4 0.0877 0.1419 0.2674 1
O O9 4 0.1496 0.3513 0.9302 1
O O10 4 0.1524 0.4284 0.2485 1
O O11 4 0.2348 0.3151 0.7447 1
O O12 4 0.2597 0.1798 0.2548 1
O O13 4 0.3408 0.0723 0.7453 1
O O14 4 0.3502 0.1523 0.0755 1
O O15 4 0.4164 0.3575 0.7605 1
O O16 4 0.4349 0.4407 0.0760 1
O O17 4 0.4613 0.1622 0.4378 1
] | 0.199 | 0.001 | 0.1078 | 0.0024 |
MP | UH18C4N10O13 | data_[U4H72C16N40O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
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 [10.1391]
_cell_length_b [15.2260]
_cell_length_c [14.0651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7019]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UH18C4N10O13]
_chemical_formula_sum '[U4 H72 C16 N40 O52]'
_cell_volume [2133.5873]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0072 0.6681 0.8321 1
H H1 4 0.0203 0.0276 0.1236 1
H H2 4 0.0733 0.1310 0.2973 1
H H3 4 0.1157 0.7402 0.6350 1
H H4 4 0.1326 0.0028 0.9495 1
H H5 4 0.1999 0.1915 0.1076 1
H H6 4 0.2182 0.1558 0.3803 1
H H7 4 0.2549 0.2130 0.5904 1
H H8 4 0.2669 0.7407 0.0944 1
H H9 4 0.2873 0.5630 0.1245 1
H H10 4 0.2896 0.1270 0.8275 1
H H11 4 0.2900 0.7004 0.4177 1
H H12 4 0.3083 0.5967 0.4753 1
H H13 4 0.3113 0.5692 0.9216 1
H H14 4 0.3447 0.0391 0.4615 1
H H15 4 0.4136 0.5623 0.2294 1
H H16 4 0.4169 0.0469 0.8429 1
H H17 4 0.4714 0.7257 0.6929 1
H H18 4 0.4731 0.6877 0.8110 1
C C19 4 0.1230 0.6225 0.3922 1
C C20 4 0.1763 0.0238 0.3567 1
C C21 4 0.2734 0.0370 0.7182 1
C C22 4 0.2862 0.7122 0.7331 1
N N23 4 0.0747 0.5432 0.4086 1
N N24 4 0.1505 0.1101 0.3492 1
N N25 4 0.2176 0.7409 0.6479 1
N N26 4 0.2513 0.6412 0.4310 1
N N27 4 0.2874 0.5043 0.9168 1
N N28 4 0.3296 0.0719 0.8037 1
N N29 4 0.3305 0.5349 0.1878 1
N N30 4 0.3541 0.0563 0.1085 1
N N31 4 0.4206 0.7082 0.7460 1
N N32 4 0.4672 0.1964 0.4799 1
O O33 4 0.0466 0.6782 0.3393 1
O O34 4 0.0569 0.1834 0.7966 1
O O35 4 0.0787 0.6556 0.9595 1
O O36 4 0.0949 0.5300 0.8057 1
O O37 4 0.1690 0.0700 0.6648 1
O O38 4 0.1879 0.2448 0.6195 1
O O39 4 0.2277 0.6898 0.8028 1
O O40 4 0.2360 0.0813 0.0685 1
O O41 4 0.4001 0.2464 0.4175 1
O O42 4 0.4005 0.5151 0.5812 1
O O43 4 0.4093 0.6820 0.0194 1
O O44 4 0.4103 0.1581 0.5430 1
O O45 4 0.4228 0.1024 0.1739 1
] | 1.744 | 0.147 | 0.4253 | 0.1243 |
MP | Li3V2F12 | data_[Li12V8F48]
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 [9.2648]
_cell_length_b [9.4509]
_cell_length_c [15.7005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3V2F12]
_chemical_formula_sum '[Li12 V8 F48]'
_cell_volume [1116.6311]
_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 0.0354 0.1147 0.6342 1
Li Li1 4 0.2641 0.6258 0.6527 1
Li Li2 4 0.4653 0.2366 0.4914 1
V V3 4 0.1300 0.5309 0.3810 1
V V4 4 0.3734 0.5331 0.1186 1
F F5 4 0.0036 0.1907 0.1724 1
F F6 4 0.0661 0.5720 0.6603 1
F F7 4 0.0936 0.0037 0.7563 1
F F8 4 0.1646 0.5654 0.5058 1
F F9 4 0.1947 0.5732 0.9765 1
F F10 4 0.2138 0.0906 0.6166 1
F F11 4 0.2651 0.1282 0.9350 1
F F12 4 0.2887 0.6824 0.1587 1
F F13 4 0.3290 0.6318 0.4249 1
F F14 4 0.4470 0.5036 0.7410 1
F F15 4 0.4579 0.1174 0.5796 1
F F16 4 0.4750 0.1606 0.3855 1
] | 0.247 | 0.022 | 0.1261 | 0.0285 |
MP | Li6NiO4 | data_[Li12Ni2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.5238]
_cell_length_b [6.6779]
_cell_length_c [4.6683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Li6NiO4]
_chemical_formula_sum '[Li12 Ni2 O8]'
_cell_volume [203.3760]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2176 0.2180 0.2527 1
Li Li1 2 0.0000 0.5000 0.1990 1
Li Li2 2 0.0000 0.5000 0.6988 1
Ni Ni3 2 0.0000 0.0000 0.7637 1
O O4 4 0.0000 0.2672 0.9600 1
O O5 4 0.2397 0.5000 0.4619 1
] | 3.462 | 0.021 | 0.5825 | 0.0275 |
MP | Rb2LiNbS4 | data_[Rb8Li4Nb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1880]
_cell_length_b [11.5686]
_cell_length_c [12.0705]
_cell_angle_alpha [71.5278]
_cell_angle_beta [87.6850]
_cell_angle_gamma [83.7196]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2LiNbS4]
_chemical_formula_sum '[Rb8 Li4 Nb4 S16]'
_cell_volume [946.2734]
_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 2 0.2479 0.8454 0.1427 1
Rb Rb1 2 0.2485 0.3496 0.6508 1
Rb Rb2 2 0.2639 0.3761 0.2767 1
Rb Rb3 2 0.3156 0.9027 0.7504 1
Li Li4 2 0.1768 0.0113 0.4153 1
Li Li5 2 0.2218 0.5218 0.9291 1
Nb Nb6 2 0.2178 0.2308 0.0144 1
Nb Nb7 2 0.2243 0.7274 0.5144 1
S S8 2 0.0319 0.6263 0.0597 1
S S9 2 0.0529 0.1465 0.5323 1
S S10 2 0.1708 0.1175 0.2053 1
S S11 2 0.2380 0.6212 0.7103 1
S S12 2 0.2527 0.5997 0.4029 1
S S13 2 0.2678 0.1054 0.9009 1
S S14 2 0.4545 0.8562 0.4686 1
S S15 2 0.4680 0.3401 0.0058 1
] | 2.351 | 0.0 | 0.4915 | 0.0 |
MP | Sr3TeO6 | data_[Sr6Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9120]
_cell_length_b [6.1320]
_cell_length_c [10.3389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr3TeO6]
_chemical_formula_sum '[Sr6 Te2 O12]'
_cell_volume [307.3900]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2678 0.0481 0.2540 1
Sr Sr1 2 0.5000 0.0000 0.0000 1
Te Te2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1174 0.0484 0.7179 1
O O4 4 0.2339 0.7378 0.5646 1
O O5 4 0.3112 0.1770 0.5428 1
] | 3.21 | 0.0 | 0.5644 | 0.0 |
MP | Li8V3P8O29 | data_[Li32V12P32O116]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [17.1657]
_cell_length_b [9.8721]
_cell_length_c [13.8311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li8V3P8O29]
_chemical_formula_sum '[Li32 V12 P32 O116]'
_cell_volume [2343.8268]
_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 0.0220 0.0427 0.2542 1
Li Li1 4 0.0467 0.7232 0.3116 1
Li Li2 4 0.0497 0.2832 0.8149 1
Li Li3 4 0.1147 0.7880 0.8159 1
Li Li4 4 0.1639 0.0695 0.6873 1
Li Li5 4 0.1661 0.4962 0.6323 1
Li Li6 4 0.1668 0.4924 0.1317 1
Li Li7 4 0.1674 0.9316 0.1834 1
V V8 4 0.2166 0.2198 0.4949 1
V V9 4 0.2178 0.7811 0.9989 1
V V10 2 0.0000 0.4339 0.0000 1
V V11 2 0.0000 0.5632 0.5000 1
P P12 4 0.0456 0.7264 0.0943 1
P P13 4 0.0457 0.2682 0.5937 1
P P14 4 0.1116 0.1990 0.0930 1
P P15 4 0.1142 0.7962 0.5938 1
P P16 4 0.1591 0.9317 0.4065 1
P P17 4 0.1592 0.0693 0.9037 1
P P18 4 0.1658 0.4991 0.8736 1
P P19 4 0.1691 0.5046 0.3763 1
O O20 4 0.0004 0.7667 0.8166 1
O O21 4 0.0053 0.2220 0.6834 1
O O22 4 0.0391 0.2898 0.0958 1
O O23 4 0.0403 0.7092 0.5936 1
O O24 4 0.0545 0.4232 0.5825 1
O O25 4 0.0568 0.5723 0.0836 1
O O26 4 0.0935 0.4194 0.9113 1
O O27 4 0.0944 0.5774 0.4116 1
O O28 4 0.1055 0.1141 0.9928 1
O O29 4 0.1072 0.8923 0.5002 1
O O30 4 0.1097 0.0967 0.1742 1
O O31 4 0.1133 0.8872 0.3183 1
O O32 4 0.1171 0.1187 0.8125 1
O O33 4 0.1196 0.8850 0.6819 1
O O34 4 0.1253 0.7962 0.0944 1
O O35 4 0.1279 0.2047 0.5875 1
O O36 4 0.1622 0.6478 0.9114 1
O O37 4 0.1640 0.9146 0.9050 1
O O38 4 0.1674 0.4977 0.7637 1
O O39 4 0.1701 0.0852 0.4093 1
O O40 4 0.1721 0.3574 0.4228 1
O O41 4 0.1761 0.5017 0.2689 1
O O42 4 0.1850 0.2885 0.0875 1
O O43 4 0.1863 0.7028 0.5794 1
O O44 4 0.2394 0.8617 0.4173 1
O O45 4 0.2417 0.1287 0.9164 1
O O46 4 0.2417 0.4298 0.9136 1
O O47 4 0.2426 0.5790 0.4206 1
O O48 2 0.0000 0.2115 0.5000 1
O O49 2 0.0000 0.7829 0.0000 1
] | 0.643 | 0.019 | 0.2411 | 0.0254 |
MP | H22IrC3(N3O4)2 | data_[H88Ir4C12N24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
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 [Pnnm]
_cell_length_a [9.7050]
_cell_length_b [10.4261]
_cell_length_c [13.4726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [H22IrC3(N3O4)2]
_chemical_formula_sum '[H88 Ir4 C12 N24 O32]'
_cell_volume [1363.2243]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0190 0.3515 0.1598 1
H H1 8 0.0509 0.2609 0.4394 1
H H2 8 0.0843 0.7216 0.0779 1
H H3 8 0.0970 0.6457 0.3510 1
H H4 8 0.1467 0.6042 0.1472 1
H H5 8 0.1471 0.4931 0.3333 1
H H6 8 0.1610 0.2583 0.2845 1
H H7 8 0.2284 0.5859 0.4154 1
H H8 8 0.2325 0.8510 0.2699 1
H H9 8 0.2468 0.9285 0.4388 1
H H10 4 0.1760 0.3094 0.0000 1
H H11 4 0.1882 0.3189 0.5000 1
Ir Ir12 2 0.0000 0.5000 0.0000 1
Ir Ir13 2 0.0000 0.5000 0.5000 1
C C14 8 0.0233 0.0719 0.3272 1
C C15 4 0.0016 0.9246 0.0000 1
N N16 8 0.0602 0.6337 0.1095 1
N N17 8 0.1329 0.5644 0.3861 1
N N18 4 0.0824 0.3135 0.5000 1
N N19 4 0.1938 0.4076 0.0000 1
O O20 8 0.0695 0.8425 0.3324 1
O O21 8 0.1521 0.0942 0.3247 1
O O22 8 0.1721 0.3462 0.2569 1
O O23 4 0.1128 0.1342 0.0000 1
O O24 4 0.1195 0.8717 0.0000 1
] | 2.708 | 0.033 | 0.5241 | 0.0392 |
MP | UH12C4N4O11 | data_[U4H48C16N16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
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 [7.9459]
_cell_length_b [17.3119]
_cell_length_c [11.7074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UH12C4N4O11]
_chemical_formula_sum '[U4 H48 C16 N16 O44]'
_cell_volume [1554.2762]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0029 0.7262 0.9934 1
H H1 4 0.0679 0.0163 0.1506 1
H H2 4 0.0901 0.5429 0.7790 1
H H3 4 0.1054 0.5863 0.6430 1
H H4 4 0.2996 0.0999 0.2590 1
H H5 4 0.3190 0.0421 0.0745 1
H H6 4 0.3206 0.0409 0.3874 1
H H7 4 0.3571 0.5603 0.5670 1
H H8 4 0.3746 0.5967 0.8787 1
H H9 4 0.3860 0.6406 0.7424 1
H H10 4 0.4404 0.0785 0.6794 1
H H11 4 0.4726 0.5019 0.3522 1
H H12 4 0.4917 0.5596 0.1674 1
C C13 4 0.1330 0.5345 0.6983 1
C C14 4 0.3672 0.0502 0.3084 1
C C15 4 0.3865 0.5083 0.6217 1
C C16 4 0.4189 0.5893 0.7984 1
N N17 4 0.1149 0.5706 0.0843 1
N N18 4 0.2204 0.6820 0.3765 1
N N19 4 0.3018 0.2053 0.9477 1
N N20 4 0.3264 0.5205 0.7318 1
O O21 4 0.0235 0.1033 0.4012 1
O O22 4 0.0777 0.6554 0.3964 1
O O23 4 0.1237 0.1876 0.6453 1
O O24 4 0.1302 0.7346 0.6318 1
O O25 4 0.1631 0.5064 0.1246 1
O O26 4 0.1998 0.6103 0.0241 1
O O27 4 0.2084 0.1681 0.0059 1
O O28 4 0.2558 0.7475 0.9092 1
O O29 4 0.2577 0.2234 0.4263 1
O O30 4 0.3138 0.6427 0.3316 1
O O31 4 0.4202 0.1747 0.9159 1
] | 2.406 | 0.497 | 0.4968 | 0.2946 |
MP | C2SNCl2F5 | data_[C16S8N8Cl16F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4469]
_cell_length_b [15.8296]
_cell_length_c [19.4560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C2SNCl2F5]
_chemical_formula_sum '[C16 S8 N8 Cl16 F40]'
_cell_volume [1667.0307]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0712 0.5588 0.3930 1
C C1 4 0.1116 0.6497 0.3649 1
C C2 4 0.4192 0.7208 0.1181 1
C C3 4 0.4560 0.6832 0.6028 1
S S4 4 0.2120 0.2293 0.6769 1
S S5 4 0.2709 0.0967 0.3362 1
N N6 4 0.1090 0.1820 0.1698 1
N N7 4 0.3645 0.1863 0.3466 1
Cl Cl8 4 0.0553 0.6441 0.7914 1
Cl Cl9 4 0.2357 0.0364 0.4317 1
Cl Cl10 4 0.2402 0.1744 0.5798 1
Cl Cl11 4 0.4513 0.5162 0.1949 1
F F12 4 0.0063 0.0061 0.1601 1
F F13 4 0.1015 0.0603 0.0622 1
F F14 4 0.2084 0.6988 0.4196 1
F F15 4 0.2238 0.7146 0.1576 1
F F16 4 0.2433 0.6497 0.5723 1
F F17 4 0.2847 0.5285 0.4259 1
F F18 4 0.2916 0.6442 0.3203 1
F F19 4 0.3456 0.6812 0.0563 1
F F20 4 0.3655 0.1732 0.9395 1
F F21 4 0.4771 0.1408 0.8374 1
] | 3.441 | 0.121 | 0.5811 | 0.1073 |
MP | Rb2Be2Zn(O3F4)2 | data_[Rb4Be4Zn2O12F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Be 1.5700 1.0500 0.5900
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8987]
_cell_length_b [11.6441]
_cell_length_c [8.9602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Be2Zn(O3F4)2]
_chemical_formula_sum '[Rb4 Be4 Zn2 O12 F16]'
_cell_volume [595.8454]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1492 0.1369 0.3915 1
Be Be1 4 0.2426 0.6660 0.8930 1
Zn Zn2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1534 0.5603 0.5244 1
O O4 4 0.3184 0.1207 0.8796 1
O O5 4 0.4329 0.1203 0.1396 1
F F6 4 0.0789 0.7294 0.4007 1
F F7 4 0.1070 0.5856 0.7507 1
F F8 4 0.2838 0.5890 0.0352 1
F F9 4 0.4794 0.7051 0.8591 1
] | 0.212 | 0.656 | 0.1129 | 0.3522 |
MP | Li2FeCo3O8 | data_[Li8Fe4Co12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1711]
_cell_length_b [8.1745]
_cell_length_c [8.1782]
_cell_angle_alpha [90.0514]
_cell_angle_beta [90.0105]
_cell_angle_gamma [90.0806]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2FeCo3O8]
_chemical_formula_sum '[Li8 Fe4 Co12 O32]'
_cell_volume [546.2572]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0013 0.9978 0.9983 1
Li Li1 1 0.2477 0.7464 0.2474 1
Li Li2 1 0.2522 0.2478 0.7523 1
Li Li3 1 0.4975 0.4986 0.0027 1
Li Li4 1 0.5023 0.0030 0.5019 1
Li Li5 1 0.7489 0.2518 0.2523 1
Li Li6 1 0.7537 0.7512 0.7486 1
Li Li7 1 0.9974 0.5028 0.4974 1
Fe Fe8 1 0.1239 0.1270 0.3761 1
Fe Fe9 1 0.3734 0.6227 0.6247 1
Fe Fe10 1 0.6274 0.8738 0.1247 1
Fe Fe11 1 0.8775 0.3789 0.8756 1
Co Co12 1 0.1218 0.8751 0.6278 1
Co Co13 1 0.1246 0.6279 0.8783 1
Co Co14 1 0.1272 0.3789 0.1242 1
Co Co15 1 0.3715 0.8769 0.8744 1
Co Co16 1 0.3744 0.1287 0.1230 1
Co Co17 1 0.3784 0.3749 0.3716 1
Co Co18 1 0.6238 0.1267 0.8712 1
Co Co19 1 0.6257 0.3716 0.6218 1
Co Co20 1 0.6273 0.6219 0.3756 1
Co Co21 1 0.8713 0.1216 0.6249 1
Co Co22 1 0.8748 0.8721 0.3778 1
Co Co23 1 0.8782 0.6241 0.1277 1
O O24 1 0.1064 0.8778 0.3945 1
O O25 1 0.1085 0.1046 0.6206 1
O O26 1 0.1113 0.6096 0.1113 1
O O27 1 0.1223 0.3913 0.8942 1
O O28 1 0.1302 0.6454 0.6409 1
O O29 1 0.1390 0.8623 0.8601 1
O O30 1 0.1417 0.3705 0.3553 1
O O31 1 0.1449 0.1433 0.1280 1
O O32 1 0.3559 0.8724 0.6445 1
O O33 1 0.3606 0.3609 0.1382 1
O O34 1 0.3611 0.6481 0.8710 1
O O35 1 0.3711 0.1395 0.3526 1
O O36 1 0.3783 0.8942 0.1059 1
O O37 1 0.3905 0.1105 0.8895 1
O O38 1 0.3948 0.3794 0.6086 1
O O39 1 0.3974 0.6104 0.3791 1
O O40 1 0.6054 0.1210 0.1072 1
O O41 1 0.6061 0.8939 0.8783 1
O O42 1 0.6126 0.3885 0.3904 1
O O43 1 0.6217 0.6059 0.6057 1
O O44 1 0.6260 0.3549 0.8549 1
O O45 1 0.6381 0.1396 0.6385 1
O O46 1 0.6404 0.6295 0.1451 1
O O47 1 0.6432 0.8571 0.3722 1
O O48 1 0.8510 0.1288 0.8598 1
O O49 1 0.8545 0.3577 0.6306 1
O O50 1 0.8588 0.6404 0.3628 1
O O51 1 0.8717 0.8605 0.1457 1
O O52 1 0.8794 0.1035 0.3898 1
O O53 1 0.8897 0.6197 0.8926 1
O O54 1 0.8900 0.8879 0.6106 1
O O55 1 0.8953 0.3891 0.1208 1
] | 0.284 | 0.003 | 0.1393 | 0.0058 |
MP | K2BiPCO7 | data_[K4Bi2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8923]
_cell_length_b [7.2814]
_cell_length_c [9.9063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2BiPCO7]
_chemical_formula_sum '[K4 Bi2 P2 C2 O14]'
_cell_volume [423.7777]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2473 0.5127 0.2222 1
Bi Bi1 2 0.2116 0.7500 0.6200 1
P P2 2 0.2824 0.2500 0.5818 1
C C3 2 0.2773 0.7500 0.9017 1
O O4 4 0.1971 0.0765 0.6554 1
O O5 2 0.0763 0.7500 0.8294 1
O O6 2 0.1802 0.2500 0.4291 1
O O7 2 0.2917 0.7500 0.0281 1
O O8 2 0.4544 0.7500 0.4192 1
O O9 2 0.4551 0.7500 0.8280 1
] | 3.838 | 0.0 | 0.6076 | 0.0 |
MP | Co5(Bi2O5)4 | data_[Co5Bi8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.2539]
_cell_length_b [8.5733]
_cell_length_c [8.7890]
_cell_angle_alpha [112.0327]
_cell_angle_beta [107.5540]
_cell_angle_gamma [106.4948]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Co5(Bi2O5)4]
_chemical_formula_sum '[Co5 Bi8 O20]'
_cell_volume [491.0736]
_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 0.1623 0.6665 0.8852 1
Co Co1 1 0.4892 0.8151 0.7213 1
Co Co2 1 0.5923 0.2679 0.3706 1
Co Co3 1 0.7987 0.2941 0.0983 1
Co Co4 1 0.9748 0.9783 0.9867 1
Bi Bi5 1 0.1608 0.8463 0.2875 1
Bi Bi6 1 0.1763 0.3470 0.4986 1
Bi Bi7 1 0.3270 0.1265 0.8250 1
Bi Bi8 1 0.3558 0.4888 0.2188 1
Bi Bi9 1 0.6377 0.8673 0.1434 1
Bi Bi10 1 0.6672 0.5159 0.8433 1
Bi Bi11 1 0.8314 0.1732 0.6761 1
Bi Bi12 1 0.8784 0.7007 0.5013 1
O O13 1 0.0177 0.0065 0.6200 1
O O14 1 0.0866 0.4014 0.7579 1
O O15 1 0.1329 0.8702 0.8746 1
O O16 1 0.3283 0.9021 0.6213 1
O O17 1 0.3334 0.6508 0.7762 1
O O18 1 0.3474 0.6020 0.4753 1
O O19 1 0.3509 0.7599 0.1318 1
O O20 1 0.3633 0.2788 0.6566 1
O O21 1 0.3739 0.2883 0.3209 1
O O22 1 0.5875 0.0106 0.9662 1
O O23 1 0.6412 0.7240 0.3442 1
O O24 1 0.6432 0.3404 0.2145 1
O O25 1 0.6604 0.2775 0.8735 1
O O26 1 0.7129 0.8016 0.7712 1
O O27 1 0.7170 0.3800 0.6216 1
O O28 1 0.7351 0.1313 0.3827 1
O O29 1 0.9435 0.6138 0.2665 1
O O30 1 0.9879 0.2396 0.0649 1
O O31 1 0.9906 0.9912 0.2211 1
O O32 1 0.9946 0.6423 0.9828 1
] | 0.04 | 0.165 | 0.0316 | 0.1354 |
MP | Na3PH3S2N3O8 | data_[Na12P4H12S8N12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8149]
_cell_length_b [9.9379]
_cell_length_c [15.5837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3PH3S2N3O8]
_chemical_formula_sum '[Na12 P4 H12 S8 N12 O32]'
_cell_volume [1051.0765]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2618 0.0322 0.8858 1
Na Na1 4 0.2755 0.0683 0.1052 1
Na Na2 4 0.2877 0.0503 0.6583 1
P P3 4 0.4562 0.7137 0.9584 1
H H4 4 0.0115 0.5911 0.1867 1
H H5 4 0.0540 0.5646 0.8268 1
H H6 4 0.4476 0.0605 0.4131 1
S S7 4 0.1169 0.7320 0.4693 1
S S8 4 0.4621 0.7261 0.1481 1
N N9 4 0.2135 0.7016 0.9128 1
N N10 4 0.2265 0.7049 0.0833 1
N N11 4 0.4414 0.1665 0.4170 1
O O12 4 0.0341 0.7229 0.6529 1
O O13 4 0.0537 0.0004 0.7139 1
O O14 4 0.0881 0.2261 0.5737 1
O O15 4 0.1328 0.5835 0.4740 1
O O16 4 0.4716 0.1386 0.2663 1
O O17 4 0.4773 0.1432 0.0420 1
O O18 4 0.4796 0.1324 0.8297 1
O O19 4 0.4815 0.1044 0.5871 1
] | 0.735 | 0.361 | 0.2621 | 0.2375 |
MP | BeS | data_[Be4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.8745]
_cell_length_b [4.8745]
_cell_length_c [4.8745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BeS]
_chemical_formula_sum '[Be4 S4]'
_cell_volume [115.8232]
_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
[
Be Be0 4 0.0000 0.0000 0.0000 1
S S1 4 0.2500 0.2500 0.7500 1
] | 3.145 | 0.0 | 0.5595 | 0.0 |
MP | TlP3(NO6)2 | data_[Tl4P12N8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.9869]
_cell_length_b [7.9869]
_cell_length_c [20.5667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [TlP3(NO6)2]
_chemical_formula_sum '[Tl4 P12 N8 O48]'
_cell_volume [1311.9457]
_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 0.0000 0.5000 1
P P1 8 0.0000 0.0000 0.3387 1
P P2 4 0.0000 0.0000 0.0000 1
N N3 8 0.0000 0.0000 0.2268 1
O O4 16 0.0308 0.1257 0.7342 1
O O5 16 0.0508 0.1578 0.3698 1
O O6 16 0.0695 0.1416 0.0436 1
] | 0.009 | 0.459 | 0.0097 | 0.2795 |
MP | Ca3In2(SiO4)3 | data_[Ca24In16Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4719]
_cell_length_b [12.4719]
_cell_length_c [12.4719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ca3In2(SiO4)3]
_chemical_formula_sum '[Ca24 In16 Si24 O96]'
_cell_volume [1940.0051]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 24 0.0000 0.2500 0.1250 1
In In1 16 0.0000 0.0000 0.0000 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0402 0.9473 0.8386 1
] | 3.811 | 0.008 | 0.6059 | 0.0128 |
MP | KUP3O11 | data_[K8U8P24O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6001]
_cell_length_b [15.3577]
_cell_length_c [15.0550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KUP3O11]
_chemical_formula_sum '[K8 U8 P24 O88]'
_cell_volume [1987.3608]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.1598 0.2500 0.2375 1
K K1 2 0.1794 0.7500 0.2742 1
K K2 2 0.3118 0.2500 0.6768 1
K K3 2 0.3852 0.7500 0.8120 1
U U4 4 0.4130 0.5057 0.2595 1
U U5 2 0.0916 0.7500 0.5511 1
U U6 2 0.3505 0.2500 0.9639 1
P P7 4 0.0228 0.0571 0.7434 1
P P8 4 0.2135 0.5267 0.6021 1
P P9 4 0.2423 0.0191 0.8893 1
P P10 4 0.2593 0.1051 0.4581 1
P P11 4 0.3035 0.6074 0.0360 1
P P12 2 0.0774 0.7500 0.0192 1
P P13 2 0.4823 0.2500 0.4484 1
O O14 4 0.0741 0.0152 0.8389 1
O O15 4 0.0811 0.5159 0.6738 1
O O16 4 0.0967 0.1430 0.7299 1
O O17 4 0.1310 0.1607 0.4178 1
O O18 4 0.1525 0.5517 0.2605 1
O O19 4 0.1627 0.6003 0.5419 1
O O20 4 0.1685 0.6698 0.0706 1
O O21 4 0.1996 0.0653 0.5499 1
O O22 4 0.2057 0.5543 0.9615 1
O O23 4 0.2694 0.1040 0.9363 1
O O24 4 0.3237 0.0336 0.4026 1
O O25 4 0.3491 0.5490 0.1120 1
O O26 4 0.3621 0.1047 0.2274 1
O O27 4 0.3629 0.5134 0.8273 1
O O28 4 0.3709 0.5348 0.6470 1
O O29 4 0.3962 0.1682 0.4974 1
O O30 4 0.4293 0.6589 0.9923 1
O O31 4 0.4582 0.6179 0.2896 1
O O32 2 0.0349 0.7500 0.4344 1
O O33 2 0.0805 0.2500 0.9406 1
O O34 2 0.0993 0.7500 0.9218 1
O O35 2 0.1403 0.7500 0.6700 1
O O36 2 0.3100 0.2500 0.0814 1
O O37 2 0.3543 0.7500 0.5112 1
O O38 2 0.4135 0.2500 0.8505 1
O O39 2 0.4530 0.2500 0.3509 1
] | 2.225 | 0.001 | 0.479 | 0.0024 |
MP | KLiBeF4 | data_[K2Li2Be2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [5.1391]
_cell_length_b [5.1391]
_cell_length_c [8.7457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [KLiBeF4]
_chemical_formula_sum '[K2 Li2 Be2 F8]'
_cell_volume [200.0280]
_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 0.0000 0.0000 0.4982 1
Li Li1 2 0.3333 0.6667 0.8032 1
Be Be2 2 0.3333 0.6667 0.1955 1
F F3 6 0.0419 0.3794 0.2510 1
F F4 2 0.3333 0.6667 0.0162 1
] | 6.853 | 0.0 | 0.7529 | 0.0 |
MP | NaVO3 | data_[Na1V1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7738]
_cell_length_b [3.7738]
_cell_length_c [3.7738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NaVO3]
_chemical_formula_sum '[Na1 V1 O3]'
_cell_volume [53.7452]
_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 0.5000 0.5000 0.5000 1
V V1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
] | 0.217 | 0.142 | 0.1148 | 0.1211 |
MP | V5Sn(PO4)6 | data_[V15Sn3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7079]
_cell_length_b [8.7079]
_cell_length_c [21.1571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [V5Sn(PO4)6]
_chemical_formula_sum '[V15 Sn3 P18 O72]'
_cell_volume [1389.3471]
_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
[
V V0 3 0.0000 0.0000 0.0024 1
V V1 3 0.0000 0.0000 0.1438 1
V V2 3 0.0000 0.0000 0.3555 1
V V3 3 0.0000 0.0000 0.4998 1
V V4 3 0.0000 0.0000 0.6423 1
Sn Sn5 3 0.0000 0.0000 0.8555 1
P P6 9 0.0031 0.7097 0.2501 1
P P7 9 0.0369 0.3694 0.4152 1
O O8 9 0.0064 0.8077 0.3105 1
O O9 9 0.0138 0.1801 0.4218 1
O O10 9 0.0186 0.8335 0.9247 1
O O11 9 0.1282 0.4613 0.4780 1
O O12 9 0.1385 0.6702 0.8563 1
O O13 9 0.1391 0.4702 0.3571 1
O O14 9 0.1669 0.4851 0.7434 1
O O15 9 0.1670 0.6832 0.2432 1
] | 0.039 | 0.06 | 0.031 | 0.0626 |
MP | Cs2NaLaCl6 | data_[Cs8Na4La4Cl24]
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
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.1591]
_cell_length_b [11.1591]
_cell_length_c [11.1591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaLaCl6]
_chemical_formula_sum '[Cs8 Na4 La4 Cl24]'
_cell_volume [1389.5882]
_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
La La2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2488 1
] | 4.618 | 0.004 | 0.6533 | 0.0073 |
MP | MnP2H2O7 | data_[Mn4P8H8O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.2145]
_cell_length_b [7.9323]
_cell_length_c [9.5550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnP2H2O7]
_chemical_formula_sum '[Mn4 P8 H8 O28]'
_cell_volume [537.4935]
_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
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
P P1 8 0.1676 0.3774 0.6866 1
H H2 8 0.2034 0.2967 0.1440 1
O O3 8 0.0943 0.2249 0.6022 1
O O4 8 0.1828 0.1746 0.1745 1
O O5 8 0.2455 0.0178 0.8881 1
O O6 4 0.0000 0.4696 0.7500 1
] | 3.837 | 0.0 | 0.6076 | 0.0 |
MP | Cs2LaAgCl6 | data_[Cs8La4Ag4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.1045]
_cell_length_b [11.1045]
_cell_length_c [11.1045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2LaAgCl6]
_chemical_formula_sum '[Cs8 La4 Ag4 Cl24]'
_cell_volume [1369.3039]
_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
La La1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2500 1
] | 3.61 | 0.01 | 0.5927 | 0.0152 |
MP | Ba2Tm2CuPtO8 | data_[Ba8Tm8Cu4Pt4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.2939]
_cell_length_b [5.6942]
_cell_length_c [10.3692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2Tm2CuPtO8]
_chemical_formula_sum '[Ba8 Tm8 Cu4 Pt4 O32]'
_cell_volume [784.9320]
_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 0.0772 0.7500 0.9073 1
Ba Ba1 4 0.2072 0.2500 0.6850 1
Tm Tm2 4 0.0827 0.7500 0.5129 1
Tm Tm3 4 0.1411 0.2500 0.3120 1
Cu Cu4 4 0.0395 0.7500 0.2344 1
Pt Pt5 4 0.1948 0.2500 0.0318 1
O O6 8 0.0085 0.5037 0.3659 1
O O7 8 0.1138 0.0099 0.1404 1
O O8 8 0.2140 0.5090 0.4426 1
O O9 4 0.0884 0.2500 0.8900 1
O O10 4 0.2030 0.7500 0.6858 1
] | 0.284 | 0.017 | 0.1393 | 0.0232 |
MP | Te(HO)6 | data_[Te4H24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5425]
_cell_length_b [9.4404]
_cell_length_c [8.3883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te(HO)6]
_chemical_formula_sum '[Te4 H24 O24]'
_cell_volume [510.1340]
_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 2 0.0000 0.0000 0.0000 1
Te Te1 2 0.5000 0.0000 0.5000 1
H H2 4 0.0416 0.5699 0.7939 1
H H3 4 0.2313 0.2145 0.0303 1
H H4 4 0.2457 0.7010 0.9872 1
H H5 4 0.2925 0.1663 0.3036 1
H H6 4 0.3143 0.0362 0.7373 1
H H7 4 0.3507 0.5933 0.6274 1
O O8 4 0.0802 0.0478 0.7934 1
O O9 4 0.1656 0.1556 0.1077 1
O O10 4 0.2340 0.5983 0.9535 1
O O11 4 0.2386 0.6274 0.5381 1
O O12 4 0.3566 0.1745 0.4212 1
O O13 4 0.4607 0.0489 0.7181 1
] | 3.07 | 0.0 | 0.5537 | 0.0 |
MP | Li2V2Si4O11 | data_[Li4V4Si8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0053]
_cell_length_b [7.5231]
_cell_length_c [8.9691]
_cell_angle_alpha [100.0427]
_cell_angle_beta [100.7857]
_cell_angle_gamma [103.7256]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2V2Si4O11]
_chemical_formula_sum '[Li4 V4 Si8 O22]'
_cell_volume [439.0596]
_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 0.1292 0.7440 0.1527 1
Li Li1 2 0.3934 0.2165 0.8044 1
V V2 2 0.1195 0.3768 0.6104 1
V V3 2 0.3733 0.6118 0.3931 1
Si Si4 2 0.0366 0.7691 0.7664 1
Si Si5 2 0.2369 0.0285 0.4033 1
Si Si6 2 0.2407 0.3870 0.0335 1
Si Si7 2 0.4758 0.7727 0.7699 1
O O8 2 0.0252 0.2654 0.0702 1
O O9 2 0.0320 0.0574 0.2936 1
O O10 2 0.0644 0.4219 0.3705 1
O O11 2 0.1837 0.8080 0.4073 1
O O12 2 0.1846 0.3648 0.8487 1
O O13 2 0.2830 0.8397 0.8104 1
O O14 2 0.3210 0.1889 0.5655 1
O O15 2 0.3222 0.5963 0.1471 1
O O16 2 0.3941 0.0468 0.2835 1
O O17 2 0.3996 0.2567 0.0664 1
O O18 2 0.4198 0.5825 0.6323 1
] | 2.181 | 0.014 | 0.4745 | 0.0199 |
MP | RbV2Fe(AgO4)2 | data_[Rb1V2Fe1Ag2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.5418]
_cell_length_b [5.5418]
_cell_length_c [7.5769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [RbV2Fe(AgO4)2]
_chemical_formula_sum '[Rb1 V2 Fe1 Ag2 O8]'
_cell_volume [201.5202]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0000 1
V V1 2 0.3333 0.6667 0.7295 1
Fe Fe2 1 0.0000 0.0000 0.5000 1
Ag Ag3 2 0.3333 0.6667 0.2659 1
O O4 6 0.0765 0.7465 0.6567 1
O O5 2 0.3333 0.6667 0.9526 1
] | 2.029 | 0.01 | 0.4583 | 0.0152 |
MP | CoPO4 | data_[Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.5867]
_cell_length_b [6.5301]
_cell_length_c [5.1259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CoPO4]
_chemical_formula_sum '[Co4 P4 O16]'
_cell_volume [354.3689]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.1661 0.5321 0.9950 1
P P1 4 0.0953 0.2797 0.4947 1
O O2 4 0.0472 0.7394 0.9301 1
O O3 4 0.1130 0.3139 0.7917 1
O O4 4 0.1528 0.4655 0.3475 1
O O5 4 0.1640 0.0787 0.4204 1
] | 1.237 | 0.026 | 0.355 | 0.0325 |
MP | Sr3(GeAs2)2 | data_[Sr12Ge8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7103]
_cell_length_b [18.7690]
_cell_length_c [7.5598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8751]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr3(GeAs2)2]
_chemical_formula_sum '[Sr12 Ge8 As16]'
_cell_volume [1015.2414]
_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 0.2179 0.6845 0.0126 1
Sr Sr1 4 0.2551 0.5613 0.5116 1
Sr Sr2 4 0.2609 0.0602 0.5023 1
Ge Ge3 4 0.2125 0.1285 0.0280 1
Ge Ge4 4 0.3148 0.2403 0.9146 1
As As5 4 0.0080 0.0607 0.7522 1
As As6 4 0.0405 0.1859 0.2191 1
As As7 4 0.4968 0.0679 0.2414 1
As As8 4 0.4978 0.6981 0.7764 1
] | 0.875 | 0.0 | 0.2912 | 0.0 |
MP | Ba(YS2)2 | data_[Ba4Y8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3317]
_cell_length_b [4.0615]
_cell_length_c [14.6026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(YS2)2]
_chemical_formula_sum '[Ba4 Y8 S16]'
_cell_volume [731.3700]
_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 0.2422 0.7500 0.8382 1
Y Y1 4 0.0673 0.7500 0.6086 1
Y Y2 4 0.0786 0.7500 0.1016 1
S S3 4 0.0223 0.2500 0.2168 1
S S4 4 0.0811 0.7500 0.4230 1
S S5 4 0.1244 0.2500 0.9768 1
S S6 4 0.2072 0.2500 0.6638 1
] | 1.756 | 0.0 | 0.4268 | 0.0 |
MP | PbC3S2N(O2F)2 | data_[Pb2C6S4N2O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4575]
_cell_length_b [7.7669]
_cell_length_c [10.4011]
_cell_angle_alpha [95.6045]
_cell_angle_beta [105.1441]
_cell_angle_gamma [102.0360]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PbC3S2N(O2F)2]
_chemical_formula_sum '[Pb2 C6 S4 N2 O8 F4]'
_cell_volume [561.3153]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 2 0.4084 0.7714 0.7011 1
C C1 2 0.3341 0.5203 0.7937 1
C C2 2 0.3355 0.6990 0.4724 1
C C3 2 0.4774 0.0530 0.8099 1
S S4 2 0.1120 0.1497 0.3519 1
S S5 2 0.1275 0.2683 0.1081 1
N N6 2 0.2331 0.2182 0.2528 1
O O7 2 0.0349 0.7572 0.6411 1
O O8 2 0.0720 0.8183 0.9421 1
O O9 2 0.2419 0.1288 0.4745 1
O O10 2 0.2558 0.2688 0.0272 1
F F11 2 0.0038 0.0472 0.7220 1
F F12 2 0.1360 0.4745 0.1521 1
] | 0.039 | 1.933 | 0.031 | 0.6457 |
MP | ReH12C4O5F | data_[Re2H24C8O10F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3777]
_cell_length_b [6.8880]
_cell_length_c [12.7821]
_cell_angle_alpha [78.3168]
_cell_angle_beta [81.8100]
_cell_angle_gamma [63.5161]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ReH12C4O5F]
_chemical_formula_sum '[Re2 H24 C8 O10 F2]'
_cell_volume [491.3028]
_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
[
Re Re0 2 0.3387 0.4084 0.2675 1
H H1 2 0.0117 0.8366 0.3571 1
H H2 2 0.0394 0.6613 0.8649 1
H H3 2 0.1563 0.6570 0.9863 1
H H4 2 0.1575 0.0112 0.3456 1
H H5 2 0.1596 0.8282 0.4687 1
H H6 2 0.1810 0.8349 0.8657 1
H H7 2 0.2666 0.4436 0.6657 1
H H8 2 0.2942 0.2620 0.8776 1
H H9 2 0.3962 0.8251 0.1171 1
H H10 2 0.4077 0.3631 0.5399 1
H H11 2 0.4093 0.2667 0.9976 1
H H12 2 0.4243 0.1569 0.6543 1
C C13 2 0.1618 0.8502 0.3810 1
C C14 2 0.1807 0.6753 0.8984 1
C C15 2 0.4181 0.3212 0.6273 1
C C16 2 0.4289 0.2888 0.9096 1
O O17 2 0.1337 0.6434 0.1950 1
O O18 2 0.1775 0.3624 0.3827 1
O O19 2 0.3729 0.6785 0.3416 1
O O20 2 0.3787 0.2003 0.1986 1
O O21 2 0.4068 0.5081 0.8691 1
F F22 2 0.3541 0.7355 0.6727 1
] | 2.979 | 0.23 | 0.5466 | 0.1727 |
MP | Ta2Hg2F11 | data_[Ta16Hg16F88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.8840]
_cell_length_b [7.7324]
_cell_length_c [15.0344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ta2Hg2F11]
_chemical_formula_sum '[Ta16 Hg16 F88]'
_cell_volume [2223.8459]
_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 0.1058 0.1926 0.1287 1
Ta Ta1 8 0.1492 0.2263 0.5168 1
Hg Hg2 8 0.0665 0.2657 0.7850 1
Hg Hg3 8 0.2056 0.7372 0.3739 1
F F4 8 0.0284 0.2729 0.9870 1
F F5 8 0.0481 0.0523 0.1469 1
F F6 8 0.0611 0.3386 0.4228 1
F F7 8 0.1008 0.9769 0.0380 1
F F8 8 0.1088 0.3826 0.2087 1
F F9 8 0.1269 0.0895 0.3934 1
F F10 8 0.1611 0.3171 0.6453 1
F F11 8 0.1670 0.2832 0.0956 1
F F12 8 0.1858 0.0769 0.2524 1
F F13 8 0.1962 0.4028 0.5000 1
F F14 8 0.2324 0.0894 0.6104 1
] | 1.055 | 0.0 | 0.3247 | 0.0 |
MP | Fe5Te(PO4)6 | data_[Fe15Te3P18O72]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7438]
_cell_length_b [8.7438]
_cell_length_c [20.7356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Fe5Te(PO4)6]
_chemical_formula_sum '[Fe15 Te3 P18 O72]'
_cell_volume [1372.9268]
_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
[
Fe Fe0 3 0.0000 0.0000 0.0026 1
Fe Fe1 3 0.0000 0.0000 0.1440 1
Fe Fe2 3 0.0000 0.0000 0.3522 1
Fe Fe3 3 0.0000 0.0000 0.4984 1
Fe Fe4 3 0.0000 0.0000 0.6465 1
Te Te5 3 0.0000 0.0000 0.8544 1
P P6 9 0.0075 0.7110 0.2487 1
P P7 9 0.0289 0.3612 0.4161 1
O O8 9 0.0044 0.2184 0.8135 1
O O9 9 0.0069 0.1721 0.4251 1
O O10 9 0.0149 0.8256 0.9274 1
O O11 9 0.0212 0.8134 0.3099 1
O O12 9 0.1416 0.6738 0.8550 1
O O13 9 0.1417 0.4654 0.3586 1
O O14 9 0.1639 0.4886 0.7411 1
O O15 9 0.1704 0.6810 0.2384 1
] | 0.724 | 0.063 | 0.2596 | 0.0651 |
MP | Li5NiO4 | data_[Li20Ni4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [4.7798]
_cell_length_b [8.6858]
_cell_length_c [9.4320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Li5NiO4]
_chemical_formula_sum '[Li20 Ni4 O16]'
_cell_volume [391.5846]
_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 0.0257 0.2045 0.7540 1
Li Li1 8 0.0559 0.2143 0.0020 1
Li Li2 4 0.0000 0.0000 0.5178 1
Ni Ni3 4 0.0000 0.0000 0.2443 1
O O4 8 0.1656 0.1388 0.3731 1
O O5 8 0.2270 0.3716 0.6319 1
] | 1.891 | 0.032 | 0.4428 | 0.0383 |
MP | RbCl | data_[Rb4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6987]
_cell_length_b [6.6987]
_cell_length_c [6.6987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [RbCl]
_chemical_formula_sum '[Rb4 Cl4]'
_cell_volume [300.5917]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.0000 1
Cl Cl1 4 0.0000 0.0000 0.5000 1
] | 4.839 | 0.0 | 0.6649 | 0.0 |
MP | Hg7Cl2O3 | data_[Hg28Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.6368]
_cell_length_b [11.9707]
_cell_length_c [14.8602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Hg7Cl2O3]
_chemical_formula_sum '[Hg28 Cl8 O12]'
_cell_volume [1180.5959]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.3191 0.7099 0.1298 1
Hg Hg1 8 0.4678 0.1164 0.5793 1
Hg Hg2 4 0.0000 0.0000 0.0000 1
Hg Hg3 4 0.1340 0.0362 0.7500 1
Hg Hg4 4 0.1619 0.2454 0.2500 1
Cl Cl5 4 0.0752 0.2500 0.0000 1
Cl Cl6 4 0.3332 0.0572 0.2500 1
O O7 8 0.2837 0.5304 0.0527 1
O O8 4 0.1443 0.6416 0.2500 1
] | 1.384 | 0.0 | 0.3772 | 0.0 |
MP | NaCaAlPHO5F2 | data_[Na2Ca2Al2P2H2O10F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5940]
_cell_length_b [7.2995]
_cell_length_c [6.9570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaCaAlPHO5F2]
_chemical_formula_sum '[Na2 Ca2 Al2 P2 H2 O10 F4]'
_cell_volume [269.2741]
_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 0.0289 0.7500 0.5418 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
Al Al2 2 0.5000 0.0000 0.5000 1
P P3 2 0.4640 0.2500 0.8656 1
H H4 2 0.4792 0.2500 0.2705 1
O O5 4 0.4170 0.0766 0.7292 1
O O6 2 0.2607 0.7500 0.9871 1
O O7 2 0.2714 0.2500 0.9850 1
O O8 2 0.4718 0.7500 0.5803 1
F F9 4 0.1562 0.5005 0.3494 1
] | 5.373 | 0.0 | 0.6912 | 0.0 |
MP | NaSb3F10 | data_[Na2Sb6F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [8.3552]
_cell_length_b [8.3552]
_cell_length_c [7.8763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [NaSb3F10]
_chemical_formula_sum '[Na2 Sb6 F20]'
_cell_volume [476.1752]
_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 0.3333 0.6667 0.1649 1
Sb Sb1 6 0.1199 0.7797 0.7551 1
F F2 6 0.0361 0.4937 0.2801 1
F F3 6 0.1121 0.2261 0.3387 1
F F4 6 0.1903 0.7950 0.9952 1
F F5 2 0.3333 0.6667 0.7350 1
] | 4.968 | 0.0 | 0.6715 | 0.0 |
MP | K3SmSi2O7 | data_[K18Sm6Si12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [10.0788]
_cell_length_b [10.0788]
_cell_length_c [14.6401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [K3SmSi2O7]
_chemical_formula_sum '[K18 Sm6 Si12 O42]'
_cell_volume [1287.9160]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 12 0.0000 0.3309 0.5906 1
K K1 4 0.3333 0.6667 0.2500 1
K K2 2 0.0000 0.0000 0.0000 1
Sm Sm3 4 0.3333 0.6667 0.5000 1
Sm Sm4 2 0.0000 0.0000 0.2500 1
Si Si5 12 0.0000 0.3405 0.1433 1
O O6 24 0.1540 0.4757 0.0935 1
O O7 12 0.0000 0.1780 0.1456 1
O O8 6 0.0000 0.4033 0.2500 1
] | 3.615 | 0.0 | 0.593 | 0.0 |
MP | Li3Bi3(PO4)4 | data_[Li6Bi6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
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 [9.1806]
_cell_length_b [5.4216]
_cell_length_c [17.1213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Bi3(PO4)4]
_chemical_formula_sum '[Li6 Bi6 P8 O32]'
_cell_volume [738.2661]
_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 0.3828 0.5758 0.7140 1
Li Li1 2 0.5000 0.0000 0.5000 1
Bi Bi2 4 0.0965 0.0389 0.3669 1
Bi Bi3 2 0.0000 0.0000 0.0000 1
P P4 4 0.2348 0.5335 0.3645 1
P P5 4 0.2702 0.0389 0.6094 1
O O6 4 0.1070 0.0331 0.9003 1
O O7 4 0.1089 0.6284 0.0850 1
O O8 4 0.1224 0.6739 0.2726 1
O O9 4 0.2277 0.1944 0.1284 1
O O10 4 0.2868 0.2291 0.8505 1
O O11 4 0.2917 0.0438 0.5252 1
O O12 4 0.3694 0.7114 0.4256 1
O O13 4 0.4185 0.5735 0.1925 1
] | 3.159 | 0.098 | 0.5605 | 0.0914 |
MP | Y2S3 | data_[Y8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6930]
_cell_length_b [3.8870]
_cell_length_c [10.5123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y2S3]
_chemical_formula_sum '[Y8 S12]'
_cell_volume [436.9276]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0077 0.7500 0.6875 1
Y Y1 4 0.1919 0.7500 0.0049 1
S S2 4 0.0452 0.2500 0.8734 1
S S3 4 0.1195 0.7500 0.4458 1
S S4 4 0.2291 0.2500 0.1966 1
] | 0.667 | 0.008 | 0.2467 | 0.0128 |
MP | RbCr(SO4)2 | data_[Rb2Cr2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [4.9008]
_cell_length_b [4.9008]
_cell_length_c [17.1654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [RbCr(SO4)2]
_chemical_formula_sum '[Rb2 Cr2 S4 O16]'
_cell_volume [357.0441]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.2500 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
S S2 4 0.3333 0.6667 0.5991 1
O O3 12 0.0703 0.3584 0.0701 1
O O4 4 0.3333 0.6667 0.6843 1
] | 2.923 | 0.0 | 0.5421 | 0.0 |
MP | Ta3In2Cl9 | data_[Ta12In8Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9595]
_cell_length_b [15.7394]
_cell_length_c [9.7953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta3In2Cl9]
_chemical_formula_sum '[Ta12 In8 Cl36]'
_cell_volume [1498.3193]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1305 0.0920 0.1391 1
Ta Ta1 4 0.1019 0.0000 0.8684 1
In In2 8 0.1058 0.3481 0.3368 1
Cl Cl3 8 0.0349 0.1102 0.3213 1
Cl Cl4 8 0.2018 0.2889 0.6782 1
Cl Cl5 8 0.2242 0.3896 0.9907 1
Cl Cl6 4 0.0000 0.2198 0.0000 1
Cl Cl7 4 0.1852 0.5000 0.6684 1
Cl Cl8 4 0.2341 0.0000 0.7036 1
] | 1.297 | 0.0 | 0.3643 | 0.0 |
MP | TbEu2TaO6 | data_[Tb4Eu8Ta4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Eu 1.2000 1.8500 1.1985
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4277]
_cell_length_b [8.4277]
_cell_length_c [8.4277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TbEu2TaO6]
_chemical_formula_sum '[Tb4 Eu8 Ta4 O24]'
_cell_volume [598.5856]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.5000 1
Eu Eu1 8 0.2500 0.2500 0.2500 1
Ta Ta2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2364 1
] | 0.781 | 0.072 | 0.272 | 0.0722 |
MP | CrSnSbO6 | data_[Cr2Sn2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [4.7229]
_cell_length_b [4.7229]
_cell_length_c [9.4672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [CrSnSbO6]
_chemical_formula_sum '[Cr2 Sn2 Sb2 O12]'
_cell_volume [211.1739]
_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
[
Cr Cr0 2 0.0000 0.0000 0.3329 1
Sn Sn1 2 0.0000 0.0000 0.0006 1
Sb Sb2 2 0.0000 0.0000 0.6670 1
O O3 4 0.1878 0.8122 0.5011 1
O O4 4 0.1959 0.8041 0.8285 1
O O5 4 0.1973 0.8027 0.1700 1
] | 0.901 | 0.0 | 0.2963 | 0.0 |
MP | SmMoClO4 | data_[Sm4Mo4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4693]
_cell_length_b [7.4762]
_cell_length_c [7.0065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SmMoClO4]
_chemical_formula_sum '[Sm4 Mo4 Cl4 O16]'
_cell_volume [524.9576]
_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 0.2217 0.0000 0.1132 1
Mo Mo1 4 0.1374 0.5000 0.2683 1
Cl Cl2 4 0.0111 0.0000 0.7650 1
O O3 8 0.1969 0.3130 0.1512 1
O O4 4 0.0398 0.5000 0.7934 1
O O5 4 0.2068 0.5000 0.5307 1
] | 2.836 | 0.0 | 0.5349 | 0.0 |
MP | LiCoPO4 | data_[Li6Co6P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [8.4781]
_cell_length_b [8.4781]
_cell_length_c [7.4866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li6 Co6 P6 O24]'
_cell_volume [466.0268]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0131 0.6822 0.4074 1
Co Co1 2 0.0000 0.0000 0.1396 1
Co Co2 2 0.3333 0.6667 0.2971 1
Co Co3 2 0.3333 0.6667 0.6997 1
P P4 6 0.0365 0.6759 0.0056 1
O O5 6 0.0700 0.2162 0.5036 1
O O6 6 0.1056 0.5279 0.4964 1
O O7 6 0.1439 0.7221 0.1827 1
O O8 6 0.1730 0.7431 0.8485 1
] | 2.414 | 0.085 | 0.4975 | 0.082 |
MP | LiCrPO4 | data_[Li8Cr8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.9248]
_cell_length_b [7.4167]
_cell_length_c [14.1803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [LiCrPO4]
_chemical_formula_sum '[Li8 Cr8 P8 O32]'
_cell_volume [623.1254]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2015 0.1849 0.2211 1
Cr Cr1 8 0.1168 0.6599 0.5480 1
P P2 8 0.1072 0.5428 0.8732 1
O O3 8 0.0172 0.6415 0.1329 1
O O4 8 0.0605 0.1971 0.5978 1
O O5 8 0.2064 0.0368 0.9541 1
O O6 8 0.2129 0.5788 0.7774 1
] | 3.006 | 0.028 | 0.5487 | 0.0345 |
MP | FeH12C4NCl4 | data_[Fe2H24C8N2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pma2]
_cell_length_a [14.6695]
_cell_length_b [6.5966]
_cell_length_c [6.6986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [28]
_chemical_formula_structural [FeH12C4NCl4]
_chemical_formula_sum '[Fe2 H24 C8 N2 Cl8]'
_cell_volume [648.2129]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.2500 0.5783 0.9490 1
H H1 4 0.0204 0.1480 0.8213 1
H H2 4 0.0247 0.6942 0.6298 1
H H3 4 0.0572 0.8997 0.2557 1
H H4 4 0.0928 0.2371 0.6266 1
H H5 4 0.1185 0.8190 0.4713 1
H H6 4 0.1266 0.0765 0.3900 1
C C7 4 0.0241 0.1847 0.6635 1
C C8 4 0.0815 0.9448 0.4033 1
N N9 2 0.0000 0.0000 0.5348 1
Cl Cl10 4 0.1241 0.4584 0.0871 1
Cl Cl11 2 0.2500 0.5050 0.6228 1
Cl Cl12 2 0.2500 0.9133 0.9831 1
] | 1.512 | 0.089 | 0.3953 | 0.0849 |
MP | Na4V3O8 | data_[Na8V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8939]
_cell_length_b [4.2600]
_cell_length_c [12.2149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na4V3O8]
_chemical_formula_sum '[Na8 V6 O16]'
_cell_volume [348.9984]
_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 0.0330 0.7500 0.3327 1
Na Na1 2 0.1785 0.7500 0.5964 1
Na Na2 2 0.4142 0.7500 0.0470 1
Na Na3 2 0.4601 0.2500 0.7089 1
V V4 2 0.0950 0.2500 0.9258 1
V V5 2 0.2102 0.2500 0.1886 1
V V6 2 0.3504 0.2500 0.4421 1
O O7 2 0.0497 0.7500 0.9345 1
O O8 2 0.0935 0.2500 0.3100 1
O O9 2 0.1772 0.7500 0.1723 1
O O10 2 0.1908 0.2500 0.5387 1
O O11 2 0.2438 0.2500 0.8318 1
O O12 2 0.3272 0.2500 0.0635 1
O O13 2 0.3851 0.7500 0.4548 1
O O14 2 0.4576 0.2500 0.3076 1
] | 1.858 | 0.096 | 0.439 | 0.09 |
MP | InBr2 | data_[In8Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [8.0691]
_cell_length_b [10.7008]
_cell_length_c [10.7792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [InBr2]
_chemical_formula_sum '[In8 Br16]'
_cell_volume [930.7459]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.1761 0.2500 0.7500 1
In In1 4 0.2500 0.0000 0.1815 1
Br Br2 8 0.0018 0.5445 0.8185 1
Br Br3 8 0.1557 0.6852 0.4502 1
] | 2.414 | 0.0 | 0.4975 | 0.0 |
MP | RbGaBP2HO9 | data_[Rb4Ga4B4P8H4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4679]
_cell_length_b [8.5357]
_cell_length_c [9.6886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbGaBP2HO9]
_chemical_formula_sum '[Rb4 Ga4 B4 P8 H4 O36]'
_cell_volume [762.1180]
_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 0.3082 0.6071 0.4373 1
Ga Ga1 4 0.2981 0.1566 0.5665 1
B B2 4 0.1636 0.5509 0.8030 1
P P3 4 0.0836 0.2348 0.7792 1
P P4 4 0.4275 0.0637 0.2926 1
H H5 4 0.1060 0.5656 0.9984 1
O O6 4 0.0829 0.6945 0.7509 1
O O7 4 0.0842 0.0885 0.2347 1
O O8 4 0.1496 0.2129 0.9374 1
O O9 4 0.1539 0.1299 0.6856 1
O O10 4 0.1912 0.5433 0.9614 1
O O11 4 0.3069 0.5700 0.7705 1
O O12 4 0.3999 0.1586 0.1534 1
O O13 4 0.4192 0.1620 0.4233 1
O O14 4 0.4249 0.0154 0.6962 1
] | 4.804 | 0.0 | 0.6631 | 0.0 |
MP | Na4P2O7 | data_[Na16P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4664]
_cell_length_b [9.4320]
_cell_length_c [13.6667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na4P2O7]
_chemical_formula_sum '[Na16 P8 O28]'
_cell_volume [704.6458]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2108 0.3335 0.9183 1
Na Na1 4 0.2335 0.9910 0.0140 1
Na Na2 4 0.2458 0.6217 0.0951 1
Na Na3 4 0.2499 0.0272 0.7663 1
P P4 4 0.2282 0.6862 0.8614 1
P P5 4 0.2408 0.3070 0.1438 1
O O6 4 0.0177 0.3434 0.0803 1
O O7 4 0.0357 0.6028 0.6167 1
O O8 4 0.0507 0.1798 0.6486 1
O O9 4 0.1525 0.3601 0.2537 1
O O10 4 0.1683 0.4272 0.4302 1
O O11 4 0.1737 0.1645 0.3831 1
O O12 4 0.2007 0.8515 0.6478 1
] | 4.63 | 0.0 | 0.6539 | 0.0 |
MP | HgSO4 | data_[Hg2S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.6651]
_cell_length_b [4.9300]
_cell_length_c [4.9835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [HgSO4]
_chemical_formula_sum '[Hg2 S2 O8]'
_cell_volume [163.7521]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.0000 0.1764 0.2538 1
S S1 2 0.0000 0.6810 0.7394 1
O O2 4 0.1772 0.8196 0.6098 1
O O3 2 0.0000 0.3852 0.6803 1
O O4 2 0.0000 0.7147 0.0349 1
] | 1.353 | 0.0 | 0.3727 | 0.0 |
MP | BiOF | data_[Bi12O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9175]
_cell_length_b [10.9822]
_cell_length_c [7.6632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiOF]
_chemical_formula_sum '[Bi12 O12 F12]'
_cell_volume [658.9873]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0173 0.7123 0.5752 1
Bi Bi1 4 0.2729 0.5086 0.9225 1
Bi Bi2 4 0.4693 0.6934 0.6275 1
O O3 4 0.2311 0.5892 0.6476 1
O O4 4 0.2487 0.6838 0.0668 1
O O5 4 0.4881 0.1051 0.6021 1
F F6 4 0.0034 0.6362 0.2952 1
F F7 4 0.0566 0.1229 0.6294 1
F F8 4 0.4301 0.1478 0.2084 1
] | 3.266 | 0.094 | 0.5685 | 0.0886 |
MP | Li3Fe(OF)2 | data_[Li6Fe2O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.1094]
_cell_length_b [5.9369]
_cell_length_c [5.1144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li3Fe(OF)2]
_chemical_formula_sum '[Li6 Fe2 O4 F4]'
_cell_volume [146.8624]
_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 0.3733 0.2500 1
Li Li1 2 0.5000 0.1170 0.2500 1
Li Li2 2 0.5000 0.3601 0.7500 1
Fe Fe3 2 0.0000 0.0973 0.7500 1
O O4 4 0.2324 0.1231 0.5071 1
F F5 4 0.2471 0.3765 0.9909 1
] | 2.491 | 0.066 | 0.5047 | 0.0675 |
MP | NaN3 | data_[Na2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3358]
_cell_length_b [3.7208]
_cell_length_c [5.4086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaN3]
_chemical_formula_sum '[Na2 N6]'
_cell_volume [120.3927]
_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 0.0000 0.0000 0.0000 1
N N1 4 0.0925 0.5000 0.7296 1
N N2 2 0.0000 0.5000 0.5000 1
] | 3.944 | 0.0 | 0.6143 | 0.0 |
MP | Cs2AgAuCl6 | data_[Cs4Ag2Au2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.4556]
_cell_length_b [7.4556]
_cell_length_c [11.4322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2AgAuCl6]
_chemical_formula_sum '[Cs4 Ag2 Au2 Cl12]'
_cell_volume [635.4661]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.5000 0.2500 1
Ag Ag1 2 0.0000 0.0000 0.5000 1
Au Au2 2 0.0000 0.0000 0.0000 1
Cl Cl3 8 0.2239 0.2239 0.0000 1
Cl Cl4 4 0.0000 0.0000 0.2899 1
] | 0.448 | 0.0 | 0.1906 | 0.0 |
MP | NaLi2AlF6 | data_[Na4Li8Al4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9231]
_cell_length_b [7.9231]
_cell_length_c [7.9231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaLi2AlF6]
_chemical_formula_sum '[Na4 Li8 Al4 F24]'
_cell_volume [497.3835]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
Li Li1 8 0.2500 0.2500 0.2500 1
Al Al2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2286 1
] | 5.834 | 0.241 | 0.712 | 0.1786 |
MP | Li2FeCo3O8 | data_[Li4Fe2Co6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1085]
_cell_length_b [5.7696]
_cell_length_c [5.9712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7915]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2FeCo3O8]
_chemical_formula_sum '[Li4 Fe2 Co6 O16]'
_cell_volume [285.9958]
_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 0.5000 1
Li Li1 2 0.0000 0.5000 0.5000 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
Co Co3 4 0.2500 0.2500 0.0000 1
Co Co4 2 0.0000 0.5000 0.0000 1
O O5 8 0.0226 0.2523 0.7867 1
O O6 4 0.2439 0.5000 0.2015 1
O O7 4 0.2446 0.0000 0.2011 1
] | 0.19 | 0.096 | 0.1042 | 0.09 |
MP | HoH12C2O4F | data_[Ho4H48C8O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4487]
_cell_length_b [11.4515]
_cell_length_c [8.3915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HoH12C2O4F]
_chemical_formula_sum '[Ho4 H48 C8 O16 F4]'
_cell_volume [919.7937]
_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
[
Ho Ho0 4 0.0000 0.0813 0.2500 1
H H1 8 0.0263 0.3468 0.4948 1
H H2 8 0.0388 0.4117 0.7809 1
H H3 8 0.0776 0.3943 0.5640 1
H H4 8 0.1533 0.1008 0.7931 1
H H5 8 0.1865 0.0956 0.9080 1
H H6 8 0.2168 0.4222 0.8479 1
C C7 8 0.2264 0.2748 0.3976 1
O O8 8 0.1241 0.2227 0.2346 1
O O9 8 0.2060 0.1380 0.5878 1
F F10 4 0.0000 0.0000 0.0000 1
] | 0.196 | 0.577 | 0.1066 | 0.3246 |
MP | Ba2Ti6N2O11 | data_[Ba4Ti12N4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.4111]
_cell_length_b [3.9496]
_cell_length_c [9.1941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2Ti6N2O11]
_chemical_formula_sum '[Ba4 Ti12 N4 O22]'
_cell_volume [553.4152]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0561 0.5000 0.7719 1
Ba Ba1 2 0.4570 0.0000 0.2361 1
Ti Ti2 2 0.1354 0.0000 0.1000 1
Ti Ti3 2 0.1777 0.0000 0.4371 1
Ti Ti4 2 0.2463 0.0000 0.7596 1
Ti Ti5 2 0.2664 0.5000 0.2289 1
Ti Ti6 2 0.3317 0.5000 0.5621 1
Ti Ti7 2 0.3891 0.5000 0.9073 1
N N8 2 0.2444 0.0000 0.2343 1
N N9 2 0.2992 0.0000 0.5745 1
O O10 2 0.0019 0.0000 0.9968 1
O O11 2 0.0778 0.0000 0.2900 1
O O12 2 0.1323 0.0000 0.6141 1
O O13 2 0.1421 0.5000 0.1055 1
O O14 2 0.1672 0.0000 0.9061 1
O O15 2 0.2038 0.5000 0.4252 1
O O16 2 0.2621 0.5000 0.7638 1
O O17 2 0.3411 0.5000 0.0890 1
O O18 2 0.3664 0.0000 0.8879 1
O O19 2 0.3735 0.5000 0.3832 1
O O20 2 0.4297 0.5000 0.7065 1
] | 1.924 | 0.02 | 0.4466 | 0.0264 |
MP | Sm2Se2O | data_[Sm8Se8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7802]
_cell_length_b [7.2546]
_cell_length_c [7.2673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9177]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm2Se2O]
_chemical_formula_sum '[Sm8 Se8 O4]'
_cell_volume [455.9817]
_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 0.1444 0.0508 0.2541 1
Sm Sm1 4 0.4272 0.6485 0.1723 1
Se Se2 4 0.0766 0.7219 0.0298 1
Se Se3 4 0.3196 0.1279 0.9291 1
O O4 4 0.3863 0.5858 0.8511 1
] | 2.22 | 0.01 | 0.4785 | 0.0152 |
MP | As2O5 | data_[As8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [8.7645]
_cell_length_b [8.7645]
_cell_length_c [4.7123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [As2O5]
_chemical_formula_sum '[As8 O20]'
_cell_volume [361.9828]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.0974 0.9026 0.2500 1
As As1 4 0.2160 0.2160 0.5000 1
O O2 8 0.0241 0.2462 0.5769 1
O O3 8 0.1542 0.7345 0.4800 1
O O4 4 0.0566 0.0566 0.0000 1
] | 1.628 | 0.0 | 0.4107 | 0.0 |
MP | SrLiTa2O6F | data_[Sr4Li4Ta8O24F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4207]
_cell_length_b [7.5265]
_cell_length_c [10.5357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [SrLiTa2O6F]
_chemical_formula_sum '[Sr4 Li4 Ta8 O24 F4]'
_cell_volume [588.4329]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.5000 1
Li Li1 4 0.2500 0.2500 0.2500 1
Ta Ta2 4 0.0000 0.0000 0.0000 1
Ta Ta3 4 0.2500 0.2500 0.7500 1
O O4 16 0.1938 0.0608 0.8757 1
O O5 4 0.0000 0.2500 0.0614 1
O O6 4 0.0000 0.2500 0.6789 1
F F7 4 0.0000 0.2500 0.3506 1
] | 3.74 | 0.02 | 0.6013 | 0.0264 |
MP | Sr3Ca5Ti3Mn5O20 | data_[Sr12Ca20Ti12Mn20O80]
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 [P1]
_cell_length_a [11.0529]
_cell_length_b [11.3002]
_cell_length_c [17.4431]
_cell_angle_alpha [108.8123]
_cell_angle_beta [108.3409]
_cell_angle_gamma [90.2111]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr3Ca5Ti3Mn5O20]
_chemical_formula_sum '[Sr12 Ca20 Ti12 Mn20 O80]'
_cell_volume [1944.0541]
_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 0.0550 0.3138 0.6130 1
Sr Sr1 1 0.1937 0.9510 0.3848 1
Sr Sr2 1 0.3080 0.0526 0.6134 1
Sr Sr3 1 0.4392 0.1845 0.3858 1
Sr Sr4 1 0.4435 0.6877 0.8862 1
Sr Sr5 1 0.5497 0.3119 0.6108 1
Sr Sr6 1 0.5556 0.8117 0.6137 1
Sr Sr7 1 0.6874 0.4509 0.3837 1
Sr Sr8 1 0.6958 0.4519 0.8910 1
Sr Sr9 1 0.8000 0.5478 0.6093 1
Sr Sr10 1 0.8002 0.0497 0.6129 1
Sr Sr11 1 0.9415 0.6870 0.8908 1
Ca Ca12 1 0.0530 0.8144 0.6105 1
Ca Ca13 1 0.0532 0.8171 0.1099 1
Ca Ca14 1 0.0630 0.3156 0.1128 1
Ca Ca15 1 0.1952 0.4529 0.8912 1
Ca Ca16 1 0.1969 0.9555 0.8885 1
Ca Ca17 1 0.1985 0.4534 0.3869 1
Ca Ca18 1 0.3050 0.0405 0.1077 1
Ca Ca19 1 0.3061 0.5416 0.6075 1
Ca Ca20 1 0.3068 0.5445 0.1124 1
Ca Ca21 1 0.4465 0.6842 0.3872 1
Ca Ca22 1 0.4469 0.1844 0.8911 1
Ca Ca23 1 0.5521 0.3163 0.1100 1
Ca Ca24 1 0.5598 0.8185 0.1104 1
Ca Ca25 1 0.6882 0.9546 0.3882 1
Ca Ca26 1 0.6975 0.9586 0.8937 1
Ca Ca27 1 0.8101 0.0427 0.1121 1
Ca Ca28 1 0.8133 0.5498 0.1147 1
Ca Ca29 1 0.9424 0.6828 0.3874 1
Ca Ca30 1 0.9432 0.1821 0.3877 1
Ca Ca31 1 0.9496 0.1875 0.8941 1
Ti Ti32 1 0.2451 0.7476 0.4988 1
Ti Ti33 1 0.2459 0.2508 0.0003 1
Ti Ti34 1 0.2498 0.7472 0.9996 1
Ti Ti35 1 0.4982 0.0027 0.0021 1
Ti Ti36 1 0.4986 0.5001 0.0027 1
Ti Ti37 1 0.7429 0.7493 0.4963 1
Ti Ti38 1 0.7452 0.2462 0.4971 1
Ti Ti39 1 0.7519 0.2549 0.0079 1
Ti Ti40 1 0.9939 0.9965 0.4967 1
Ti Ti41 1 0.9963 0.9996 0.9992 1
Ti Ti42 1 0.9981 0.4997 0.4977 1
Ti Ti43 1 0.9996 0.5037 0.0040 1
Mn Mn44 1 0.1372 0.1547 0.2468 1
Mn Mn45 1 0.1399 0.6518 0.2487 1
Mn Mn46 1 0.1405 0.1495 0.7531 1
Mn Mn47 1 0.1419 0.6544 0.7484 1
Mn Mn48 1 0.2445 0.2515 0.4984 1
Mn Mn49 1 0.3830 0.8478 0.7505 1
Mn Mn50 1 0.3845 0.3460 0.7533 1
Mn Mn51 1 0.3857 0.3408 0.2447 1
Mn Mn52 1 0.3930 0.8412 0.2442 1
Mn Mn53 1 0.4917 0.5005 0.4964 1
Mn Mn54 1 0.4954 0.9964 0.4968 1
Mn Mn55 1 0.6403 0.6573 0.2473 1
Mn Mn56 1 0.6409 0.6624 0.7553 1
Mn Mn57 1 0.6433 0.1524 0.7571 1
Mn Mn58 1 0.6440 0.1496 0.2467 1
Mn Mn59 1 0.7454 0.7535 0.0032 1
Mn Mn60 1 0.8895 0.8444 0.2484 1
Mn Mn61 1 0.8936 0.3456 0.2506 1
Mn Mn62 1 0.8941 0.3437 0.7538 1
Mn Mn63 1 0.8943 0.8508 0.7510 1
O O64 1 0.0439 0.5395 0.6244 1
O O65 1 0.0473 0.0386 0.1313 1
O O66 1 0.0492 0.5250 0.1278 1
O O67 1 0.0501 0.0336 0.6249 1
O O68 1 0.0724 0.8194 0.2405 1
O O69 1 0.0801 0.3251 0.2484 1
O O70 1 0.0824 0.8306 0.7520 1
O O71 1 0.0826 0.3263 0.7586 1
O O72 1 0.1081 0.8652 0.4850 1
O O73 1 0.1082 0.3767 0.4832 1
O O74 1 0.1113 0.3691 0.9858 1
O O75 1 0.1157 0.8754 0.9911 1
O O76 1 0.1211 0.1250 0.5063 1
O O77 1 0.1244 0.1328 0.0179 1
O O78 1 0.1252 0.6319 0.5138 1
O O79 1 0.1295 0.6302 0.0179 1
O O80 1 0.1650 0.1523 0.8766 1
O O81 1 0.1680 0.6570 0.3725 1
O O82 1 0.1731 0.1671 0.3650 1
O O83 1 0.1756 0.6565 0.8757 1
O O84 1 0.2907 0.3479 0.1253 1
O O85 1 0.2963 0.8383 0.6253 1
O O86 1 0.3000 0.8417 0.1286 1
O O87 1 0.3040 0.3397 0.6281 1
O O88 1 0.3135 0.1671 0.2392 1
O O89 1 0.3251 0.6679 0.7421 1
O O90 1 0.3285 0.6798 0.2482 1
O O91 1 0.3290 0.1759 0.7592 1
O O92 1 0.3582 0.3641 0.9855 1
O O93 1 0.3590 0.8678 0.9881 1
O O94 1 0.3628 0.3752 0.4895 1
O O95 1 0.3657 0.8626 0.4883 1
O O96 1 0.3716 0.6280 0.5094 1
O O97 1 0.3742 0.1375 0.0171 1
O O98 1 0.3761 0.6364 0.0175 1
O O99 1 0.3782 0.1224 0.5043 1
O O100 1 0.4120 0.9690 0.8753 1
O O101 1 0.4145 0.4652 0.3629 1
O O102 1 0.4184 0.4656 0.8770 1
O O103 1 0.4245 0.9453 0.3576 1
O O104 1 0.5383 0.5299 0.1270 1
O O105 1 0.5417 0.0292 0.1251 1
O O106 1 0.5563 0.5574 0.6404 1
O O107 1 0.5668 0.0500 0.6417 1
O O108 1 0.5683 0.3096 0.7529 1
O O109 1 0.5686 0.3147 0.2402 1
O O110 1 0.5755 0.8270 0.7618 1
O O111 1 0.5763 0.8329 0.2460 1
O O112 1 0.6085 0.3680 0.9890 1
O O113 1 0.6093 0.8794 0.9862 1
O O114 1 0.6130 0.3740 0.4900 1
O O115 1 0.6140 0.8703 0.4869 1
O O116 1 0.6219 0.6311 0.5068 1
O O117 1 0.6237 0.1328 0.0152 1
O O118 1 0.6248 0.1255 0.5058 1
O O119 1 0.6249 0.6260 0.0172 1
O O120 1 0.6666 0.6643 0.3699 1
O O121 1 0.6693 0.1585 0.8743 1
O O122 1 0.6752 0.1583 0.3714 1
O O123 1 0.6799 0.6644 0.8732 1
O O124 1 0.7929 0.8461 0.1270 1
O O125 1 0.7939 0.3478 0.1281 1
O O126 1 0.8031 0.8355 0.6258 1
O O127 1 0.8038 0.3306 0.6273 1
O O128 1 0.8169 0.6817 0.7515 1
O O129 1 0.8250 0.1756 0.7615 1
O O130 1 0.8291 0.6705 0.2488 1
O O131 1 0.8342 0.1693 0.2485 1
O O132 1 0.8599 0.8670 0.4829 1
O O133 1 0.8626 0.3631 0.4851 1
O O134 1 0.8634 0.3630 0.9896 1
O O135 1 0.8659 0.8778 0.9908 1
O O136 1 0.8732 0.1300 0.5080 1
O O137 1 0.8746 0.6374 0.5077 1
O O138 1 0.8746 0.1368 0.0174 1
O O139 1 0.8839 0.6306 0.0198 1
O O140 1 0.9200 0.9654 0.3705 1
O O141 1 0.9214 0.4697 0.3716 1
O O142 1 0.9222 0.9707 0.8762 1
O O143 1 0.9245 0.4630 0.8769 1
] | 0.008 | 0.07 | 0.0088 | 0.0706 |
MP | CsCuPSe3 | data_[Cs8Cu8P8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2128]
_cell_length_b [13.5021]
_cell_length_c [11.0279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsCuPSe3]
_chemical_formula_sum '[Cs8 Cu8 P8 Se24]'
_cell_volume [1474.1154]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1326 0.6534 0.6603 1
Cs Cs1 4 0.3886 0.1798 0.3833 1
Cu Cu2 4 0.0200 0.5972 0.0392 1
Cu Cu3 4 0.4544 0.0469 0.0956 1
P P4 4 0.2173 0.5403 0.3321 1
P P5 4 0.2802 0.0371 0.6681 1
Se Se6 4 0.0071 0.5913 0.2531 1
Se Se7 4 0.1544 0.1723 0.6201 1
Se Se8 4 0.2262 0.0721 0.9803 1
Se Se9 4 0.2449 0.5739 0.0162 1
Se Se10 4 0.3649 0.6626 0.3870 1
Se Se11 4 0.4950 0.0777 0.7451 1
] | 1.348 | 0.0 | 0.3719 | 0.0 |
MP | TaNF6 | data_[Ta1N1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8991]
_cell_length_b [5.1781]
_cell_length_c [5.1946]
_cell_angle_alpha [68.7282]
_cell_angle_beta [80.3099]
_cell_angle_gamma [76.8853]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaNF6]
_chemical_formula_sum '[Ta1 N1 F6]'
_cell_volume [119.0588]
_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
[
Ta Ta0 1 0.0000 0.0000 0.0000 1
N N1 1 0.5000 0.0000 0.0000 1
F F2 2 0.0131 0.2185 0.2224 1
F F3 2 0.2843 0.1592 0.6932 1
F F4 2 0.3156 0.6871 0.1497 1
] | 1.207 | 0.7 | 0.3502 | 0.3668 |
MP | Tl4B8O17 | data_[Tl8B16O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0722]
_cell_length_b [9.5793]
_cell_length_c [13.3519]
_cell_angle_alpha [89.7187]
_cell_angle_beta [82.9533]
_cell_angle_gamma [89.5338]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl4B8O17]
_chemical_formula_sum '[Tl8 B16 O34]'
_cell_volume [897.6726]
_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 0.0466 0.9714 0.8859 1
Tl Tl1 2 0.1781 0.1006 0.5998 1
Tl Tl2 2 0.3485 0.6596 0.3281 1
Tl Tl3 2 0.4149 0.3502 0.1660 1
B B4 2 0.0027 0.5046 0.2474 1
B B5 2 0.2579 0.0082 0.2551 1
B B6 2 0.2848 0.3786 0.8039 1
B B7 2 0.2932 0.6249 0.7029 1
B B8 2 0.3328 0.2503 0.9573 1
B B9 2 0.3805 0.7602 0.5505 1
B B10 2 0.4326 0.8793 0.7121 1
B B11 2 0.4328 0.1237 0.7969 1
O O12 2 0.0640 0.0148 0.2592 1
O O13 2 0.0688 0.8520 0.0156 1
O O14 2 0.0834 0.3841 0.7904 1
O O15 2 0.0878 0.6131 0.7168 1
O O16 2 0.2044 0.5070 0.2520 1
O O17 2 0.2957 0.2345 0.0619 1
O O18 2 0.3217 0.3772 0.9088 1
O O19 2 0.3362 0.0029 0.7592 1
O O20 2 0.3513 0.7485 0.7601 1
O O21 2 0.3564 0.8827 0.2343 1
O O22 2 0.3619 0.1255 0.2739 1
O O23 2 0.3650 0.6313 0.5953 1
O O24 2 0.3727 0.2553 0.7472 1
O O25 2 0.3745 0.7881 0.4492 1
O O26 2 0.3821 0.1298 0.9051 1
O O27 2 0.3910 0.5034 0.7511 1
O O28 2 0.4038 0.8799 0.6048 1
] | 0.467 | 0.088 | 0.196 | 0.0842 |
MP | SrGeO3 | data_[Sr12Ge12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7310]
_cell_length_b [7.3709]
_cell_length_c [11.3711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrGeO3]
_chemical_formula_sum '[Sr12 Ge12 O36]'
_cell_volume [993.3657]
_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
[
Sr Sr0 8 0.0864 0.2422 0.4993 1
Sr Sr1 4 0.2500 0.2500 0.0000 1
Ge Ge2 8 0.1294 0.4525 0.2463 1
Ge Ge3 4 0.0000 0.1573 0.7500 1
O O4 8 0.0507 0.0621 0.8992 1
O O5 8 0.1166 0.3006 0.7485 1
O O6 8 0.1253 0.4064 0.0952 1
O O7 8 0.2271 0.4041 0.3949 1
O O8 4 0.0000 0.3489 0.2500 1
] | 3.418 | 0.0 | 0.5795 | 0.0 |
MP | FePO4 | data_[Fe18P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [14.1411]
_cell_length_b [14.1411]
_cell_length_c [9.2880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [FePO4]
_chemical_formula_sum '[Fe18 P18 O72]'
_cell_volume [1608.4928]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 9 0.0083 0.2069 0.7538 1
Fe Fe1 9 0.1347 0.6835 0.9216 1
P P2 9 0.0156 0.2120 0.4155 1
P P3 9 0.1323 0.6740 0.5826 1
O O4 9 0.0013 0.6864 0.9105 1
O O5 9 0.0128 0.3592 0.0761 1
O O6 9 0.0561 0.1989 0.5661 1
O O7 9 0.0922 0.2114 0.2973 1
O O8 9 0.1082 0.2173 0.8961 1
O O9 9 0.1875 0.7222 0.7295 1
O O10 9 0.2058 0.7486 0.4602 1
O O11 9 0.2169 0.4486 0.0581 1
] | 1.373 | 0.045 | 0.3756 | 0.0501 |
MP | Li2VF4 | data_[Li16V8F32]
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 [10.4574]
_cell_length_b [6.3626]
_cell_length_c [11.4463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2VF4]
_chemical_formula_sum '[Li16 V8 F32]'
_cell_volume [645.5196]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1564 0.0320 0.0746 1
Li Li1 4 0.1566 0.5352 0.0712 1
Li Li2 4 0.3437 0.5381 0.4235 1
Li Li3 4 0.3438 0.0367 0.4250 1
V V4 4 0.0004 0.2174 0.7489 1
V V5 4 0.4993 0.2231 0.7484 1
F F6 4 0.0013 0.0300 0.1229 1
F F7 4 0.0043 0.5334 0.1245 1
F F8 4 0.2344 0.7114 0.8838 1
F F9 4 0.2358 0.2120 0.8688 1
F F10 4 0.2639 0.2160 0.6288 1
F F11 4 0.2652 0.7160 0.6446 1
F F12 4 0.4988 0.0274 0.3771 1
F F13 4 0.4990 0.0243 0.1219 1
] | 2.951 | 0.037 | 0.5443 | 0.0429 |
MP | Li3FePCO7 | data_[Li6Fe2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0391]
_cell_length_b [6.4501]
_cell_length_c [8.5669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3FePCO7]
_chemical_formula_sum '[Li6 Fe2 P2 C2 O14]'
_cell_volume [276.4947]
_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 0.2706 0.5165 0.7259 1
Li Li1 2 0.2026 0.2500 0.1045 1
Fe Fe2 2 0.2114 0.7500 0.3299 1
P P3 2 0.2696 0.2500 0.4112 1
C C4 2 0.3314 0.7500 0.0365 1
O O5 4 0.1609 0.0628 0.3068 1
O O6 2 0.0839 0.7500 0.0627 1
O O7 2 0.1708 0.2500 0.5739 1
O O8 2 0.3992 0.7500 0.8949 1
O O9 2 0.4184 0.7500 0.5694 1
O O10 2 0.4854 0.2500 0.8414 1
] | 4.373 | 0.04 | 0.6398 | 0.0456 |
MP | LiTiSiO4 | data_[Li4Ti4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [5.7316]
_cell_length_b [5.7316]
_cell_length_c [8.1690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiTiSiO4]
_chemical_formula_sum '[Li4 Ti4 Si4 O16]'
_cell_volume [268.3624]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2211 0.0000 1
Ti Ti1 4 0.2439 0.5000 0.2500 1
Si Si2 4 0.2483 0.2483 0.6250 1
O O3 8 0.0107 0.2579 0.7391 1
O O4 8 0.2562 0.4866 0.5055 1
] | 0.048 | 0.078 | 0.0365 | 0.0768 |
MP | Ba2Ti4Cr2O13 | data_[Ba4Ti8Cr4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.1891]
_cell_length_b [3.9503]
_cell_length_c [9.2390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Ti4Cr2O13]
_chemical_formula_sum '[Ba4 Ti8 Cr4 O26]'
_cell_volume [548.5590]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0519 0.5000 0.7723 1
Ti Ti1 4 0.1238 0.0000 0.0870 1
Ti Ti2 4 0.1660 0.0000 0.4372 1
Cr Cr3 4 0.2449 0.0000 0.7597 1
O O4 4 0.0681 0.0000 0.3046 1
O O5 4 0.1302 0.0000 0.6182 1
O O6 4 0.1315 0.5000 0.1151 1
O O7 4 0.1691 0.0000 0.9184 1
O O8 4 0.1989 0.5000 0.4285 1
O O9 4 0.2364 0.0000 0.2425 1
O O10 2 0.0000 0.0000 0.0000 1
] | 1.843 | 0.007 | 0.4372 | 0.0115 |
MP | Na2LuC2O6F | data_[Na16Lu8C16O48F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Lu 1.2700 1.7500 1.0010
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.4770]
_cell_length_b [6.0895]
_cell_length_c [11.2974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2LuC2O6F]
_chemical_formula_sum '[Na16 Lu8 C16 O48 F8]'
_cell_volume [1199.7215]
_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 0.1111 0.4054 0.3820 1
Na Na1 8 0.2407 0.4077 0.1415 1
Lu Lu2 8 0.0607 0.1544 0.6298 1
C C3 8 0.0623 0.2973 0.1159 1
C C4 8 0.2065 0.0808 0.5806 1
O O5 8 0.0068 0.1816 0.0628 1
O O6 8 0.0756 0.4962 0.0860 1
O O7 8 0.1032 0.1986 0.1996 1
O O8 8 0.1493 0.0769 0.4986 1
O O9 8 0.1938 0.1911 0.6775 1
O O10 8 0.2314 0.4767 0.9326 1
F F11 8 0.0577 0.2370 0.8189 1
] | 4.813 | 0.0 | 0.6636 | 0.0 |
MP | ZnCu2SnS4 | data_[Zn2Cu4Sn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.4635]
_cell_length_b [5.4635]
_cell_length_c [10.9042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [ZnCu2SnS4]
_chemical_formula_sum '[Zn2 Cu4 Sn2 S8]'
_cell_volume [325.4942]
_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 0.5000 0.2500 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Cu Cu2 2 0.0000 0.5000 0.7500 1
Sn Sn3 2 0.0000 0.0000 0.5000 1
S S4 8 0.2337 0.7577 0.8708 1
] | 0.094 | 0.0 | 0.0614 | 0.0 |
MP | CoTe6O13 | data_[Co6Te36O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.3134]
_cell_length_b [10.3134]
_cell_length_c [19.3476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CoTe6O13]
_chemical_formula_sum '[Co6 Te36 O78]'
_cell_volume [1782.2276]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 6 0.0000 0.0000 0.2432 1
Te Te1 18 0.0616 0.2319 0.9083 1
Te Te2 18 0.0835 0.2379 0.4045 1
O O3 18 0.0014 0.2532 0.5517 1
O O4 18 0.0516 0.1930 0.8121 1
O O5 18 0.0545 0.1845 0.0693 1
O O6 18 0.0898 0.8862 0.3069 1
O O7 6 0.0000 0.0000 0.4135 1
] | 2.716 | 0.015 | 0.5248 | 0.021 |
MP | Bi5O7F | data_[Bi10O14F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
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 [4.1923]
_cell_length_b [9.7579]
_cell_length_c [13.4832]
_cell_angle_alpha [70.8485]
_cell_angle_beta [89.9683]
_cell_angle_gamma [77.6188]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Bi5O7F]
_chemical_formula_sum '[Bi10 O14 F2]'
_cell_volume [507.4633]
_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
[
Bi Bi0 2 0.1242 0.7588 0.5823 1
Bi Bi1 2 0.1998 0.5922 0.3612 1
Bi Bi2 2 0.2508 0.4910 0.1298 1
Bi Bi3 2 0.3991 0.1947 0.8956 1
Bi Bi4 2 0.4680 0.0557 0.6508 1
O O5 2 0.0673 0.8720 0.4007 1
O O6 2 0.1507 0.6965 0.1720 1
O O7 2 0.2262 0.5458 0.5640 1
O O8 2 0.2963 0.4169 0.9037 1
O O9 2 0.3052 0.3934 0.2960 1
O O10 2 0.3769 0.2348 0.7165 1
O O11 2 0.4098 0.1750 0.4852 1
F F12 2 0.0765 0.8373 0.9705 1
] | 2.592 | 0.088 | 0.5139 | 0.0842 |
MP | Y2TeO6 | data_[Y16Te8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.3219]
_cell_length_b [11.2389]
_cell_length_c [5.4407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Y2TeO6]
_chemical_formula_sum '[Y16 Te8 O48]'
_cell_volume [953.8832]
_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
[
Y Y0 8 0.1747 0.3894 0.8846 1
Y Y1 4 0.0000 0.1228 0.7500 1
Y Y2 4 0.0000 0.3968 0.2500 1
Te Te3 8 0.1529 0.1527 0.4367 1
O O4 8 0.0777 0.0359 0.4921 1
O O5 8 0.0798 0.2648 0.5723 1
O O6 8 0.0915 0.4843 0.0751 1
O O7 8 0.0997 0.2188 0.1071 1
O O8 8 0.2355 0.0516 0.3598 1
O O9 8 0.2366 0.2070 0.7405 1
] | 1.733 | 0.072 | 0.424 | 0.0722 |
MP | Li3VO3F | data_[Li12V4O12F4]
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 [P-1]
_cell_length_a [5.1621]
_cell_length_b [7.7729]
_cell_length_c [7.7884]
_cell_angle_alpha [97.8822]
_cell_angle_beta [102.9055]
_cell_angle_gamma [103.1047]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3VO3F]
_chemical_formula_sum '[Li12 V4 O12 F4]'
_cell_volume [290.8144]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0102 0.6162 0.3844 1
Li Li1 2 0.4654 0.8736 0.6165 1
Li Li2 2 0.4855 0.7347 0.2479 1
Li Li3 2 0.4971 0.6299 0.8671 1
Li Li4 1 0.0000 0.0000 0.5000 1
Li Li5 1 0.0000 0.5000 0.0000 1
Li Li6 1 0.5000 0.0000 0.0000 1
Li Li7 1 0.5000 0.5000 0.5000 1
V V8 2 0.0116 0.7302 0.7591 1
V V9 2 0.0270 0.8884 0.1453 1
O O10 2 0.2049 0.9848 0.7519 1
O O11 2 0.2180 0.1205 0.1098 1
O O12 2 0.2290 0.7520 0.9995 1
O O13 2 0.2371 0.6387 0.6374 1
O O14 2 0.2392 0.8737 0.3522 1
O O15 2 0.2400 0.4769 0.2489 1
F F16 2 0.2511 0.3606 0.8744 1
F F17 2 0.2547 0.2541 0.5016 1
] | 1.367 | 0.067 | 0.3747 | 0.0682 |
MP | BaTh2S5 | data_[Ba4Th8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Th 1.3000 1.8000 1.0800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6742]
_cell_length_b [7.6954]
_cell_length_c [12.1684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaTh2S5]
_chemical_formula_sum '[Ba4 Th8 S20]'
_cell_volume [812.2434]
_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 0.4906 0.0510 0.6685 1
Th Th1 4 0.0019 0.5211 0.8212 1
Th Th2 4 0.2471 0.5693 0.5089 1
S S3 4 0.0406 0.1606 0.8995 1
S S4 4 0.2104 0.5485 0.0019 1
S S5 4 0.2151 0.1651 0.1877 1
S S6 4 0.2259 0.6911 0.2841 1
S S7 4 0.4634 0.1750 0.9229 1
] | 1.736 | 0.0 | 0.4244 | 0.0 |
MP | Li4CuF5 | data_[Li8Cu2F10]
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 [I4/m]
_cell_length_a [6.7586]
_cell_length_b [6.7586]
_cell_length_c [4.0937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Li4CuF5]
_chemical_formula_sum '[Li8 Cu2 F10]'
_cell_volume [186.9926]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1072 0.6926 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
F F2 8 0.1176 0.6777 0.0000 1
F F3 2 0.0000 0.0000 0.5000 1
] | 1.209 | 0.107 | 0.3505 | 0.0978 |
MP | Li2PtAu | data_[Li4Pt2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pt 2.2800 1.3500 0.8050
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.8878]
_cell_length_b [10.4946]
_cell_length_c [14.7497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2PtAu]
_chemical_formula_sum '[Li4 Pt2 Au2]'
_cell_volume [1530.5499]
_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 0.2495 0.0000 0.0000 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.027 | 1.562 | 0.0232 | 0.5799 |
MP | NaB10H3Pb4O21 | data_[Na2B20H6Pb8O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnn2]
_cell_length_a [11.4623]
_cell_length_b [11.5633]
_cell_length_c [6.7054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [34]
_chemical_formula_structural [NaB10H3Pb4O21]
_chemical_formula_sum '[Na2 B20 H6 Pb8 O42]'
_cell_volume [888.7438]
_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 0.0000 0.0000 0.3801 1
B B1 4 0.0195 0.2586 0.4624 1
B B2 4 0.1977 0.2678 0.6805 1
B B3 4 0.2049 0.6895 0.5041 1
B B4 4 0.2067 0.1583 0.3541 1
B B5 4 0.2402 0.9866 0.1303 1
H H6 4 0.0012 0.4676 0.6698 1
H H7 2 0.0000 0.5000 0.0878 1
Pb Pb8 4 0.0336 0.7850 0.9502 1
Pb Pb9 4 0.2256 0.4576 0.1586 1
O O10 4 0.0705 0.2893 0.6408 1
O O11 4 0.0762 0.9297 0.7068 1
O O12 4 0.0848 0.1993 0.3208 1
O O13 4 0.0922 0.7160 0.4128 1
O O14 4 0.2056 0.2555 0.8954 1
O O15 4 0.2065 0.0293 0.3138 1
O O16 4 0.2105 0.7164 0.7201 1
O O17 4 0.2268 0.5605 0.4801 1
O O18 4 0.2366 0.8698 0.0923 1
O O19 4 0.2392 0.1669 0.5655 1
O O20 2 0.0000 0.0000 0.9891 1
] | 0.01 | 0.266 | 0.0106 | 0.1917 |
MP | Eu(LuSe2)2 | data_[Eu4Lu8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Lu 1.2700 1.7500 1.0010
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4127]
_cell_length_b [4.0620]
_cell_length_c [14.7019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Eu(LuSe2)2]
_chemical_formula_sum '[Eu4 Lu8 Se16]'
_cell_volume [741.2695]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.2397 0.7500 0.3337 1
Lu Lu1 4 0.0610 0.7500 0.1109 1
Lu Lu2 4 0.0834 0.7500 0.5973 1
Se Se3 4 0.0279 0.2500 0.7157 1
Se Se4 4 0.0926 0.7500 0.9228 1
Se Se5 4 0.1296 0.2500 0.4686 1
Se Se6 4 0.2050 0.2500 0.1702 1
] | 0.143 | 0.0 | 0.0844 | 0.0 |
MP | LiCaSb | data_[Li4Ca4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6756]
_cell_length_b [4.6464]
_cell_length_c [8.3565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCaSb]
_chemical_formula_sum '[Li4 Ca4 Sb4]'
_cell_volume [298.0226]
_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 0.1513 0.2500 0.4280 1
Ca Ca1 4 0.0104 0.2500 0.7984 1
Sb Sb2 4 0.2308 0.7500 0.6005 1
] | 0.644 | 0.0 | 0.2414 | 0.0 |
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