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 | Tb8Ga3Co | data_[Tb16Ga6Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.0824]
_cell_length_b [10.0824]
_cell_length_c [6.9422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Tb8Ga3Co]
_chemical_formula_sum '[Tb16 Ga6 Co2]'
_cell_volume [611.1545]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 6 0.0731 0.5366 0.2921 1
Tb Tb1 6 0.1723 0.3447 0.9902 1
Tb Tb2 2 0.0000 0.0000 0.2700 1
Tb Tb3 2 0.3333 0.6667 0.6723 1
Ga Ga4 6 0.1635 0.3271 0.5395 1
Co Co5 2 0.3333 0.6667 0.0553 1
] | 0.001 | 0.0 | 0.0017 | 0.0 |
MP | PH30Pt2C10I2NCl2 | data_[P4H120Pt8C40I8N4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7053]
_cell_length_b [9.3799]
_cell_length_c [25.5761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH30Pt2C10I2NCl2]
_chemical_formula_sum '[P4 H120 Pt8 C40 I8 N4 Cl8]'
_cell_volume [2567.5688]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.3426 0.5069 0.8687 1
H H1 4 0.0011 0.2257 0.3026 1
H H2 4 0.0179 0.1242 0.0720 1
H H3 4 0.0248 0.1921 0.8653 1
H H4 4 0.0365 0.0538 0.7676 1
H H5 4 0.0814 0.1316 0.3539 1
H H6 4 0.1050 0.5582 0.3172 1
H H7 4 0.1188 0.1740 0.2369 1
H H8 4 0.1470 0.1485 0.0281 1
H H9 4 0.1516 0.5645 0.8209 1
H H10 4 0.1651 0.0409 0.4224 1
H H11 4 0.1763 0.5433 0.2545 1
H H12 4 0.2086 0.1844 0.7098 1
H H13 4 0.2352 0.7204 0.8431 1
H H14 4 0.2479 0.7183 0.1194 1
H H15 4 0.2698 0.5829 0.9527 1
H H16 4 0.2743 0.5565 0.5829 1
H H17 4 0.2861 0.1580 0.2331 1
H H18 4 0.2895 0.6228 0.7882 1
H H19 4 0.2910 0.7125 0.6824 1
H H20 4 0.3079 0.1035 0.4514 1
H H21 4 0.3482 0.7327 0.5329 1
H H22 4 0.3490 0.6173 0.1625 1
H H23 4 0.3557 0.0587 0.1279 1
H H24 4 0.4103 0.0372 0.0622 1
H H25 4 0.4237 0.1293 0.3091 1
H H26 4 0.4382 0.6142 0.0509 1
H H27 4 0.4422 0.7264 0.8927 1
H H28 4 0.4612 0.0768 0.5894 1
H H29 4 0.4744 0.1331 0.6564 1
H H30 4 0.4885 0.2359 0.9800 1
Pt Pt31 4 0.2338 0.1785 0.8129 1
Pt Pt32 4 0.4815 0.6801 0.6200 1
C C33 4 0.0638 0.1965 0.0449 1
C C34 4 0.0660 0.2367 0.3363 1
C C35 4 0.1249 0.0139 0.7846 1
C C36 4 0.2080 0.2315 0.2397 1
C C37 4 0.2440 0.6133 0.8260 1
C C38 4 0.2639 0.0155 0.4296 1
C C39 4 0.3233 0.7247 0.1491 1
C C40 4 0.3667 0.5162 0.5954 1
C C41 4 0.4400 0.7308 0.0476 1
C C42 4 0.4759 0.6210 0.8804 1
I I43 4 0.2900 0.0559 0.9132 1
I I44 4 0.4612 0.0542 0.7812 1
N N45 4 0.3787 0.1495 0.3436 1
Cl Cl46 4 0.0432 0.7352 0.5072 1
Cl Cl47 4 0.1104 0.1484 0.5802 1
] | 3.173 | 0.144 | 0.5616 | 0.1224 |
MP | Pb(BrO3)2 | data_[Pb4Br8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [16.5198]
_cell_length_b [5.7154]
_cell_length_c [6.3138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Pb(BrO3)2]
_chemical_formula_sum '[Pb4 Br8 O24]'
_cell_volume [596.1338]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0000 0.2593 0.7500 1
Br Br1 8 0.1537 0.2618 0.2170 1
O O2 8 0.0686 0.3942 0.1040 1
O O3 8 0.1098 0.1003 0.4127 1
O O4 8 0.2046 0.4779 0.3322 1
] | 3.335 | 0.024 | 0.5735 | 0.0305 |
MP | Rb2MgF4 | data_[Rb4Mg2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1294]
_cell_length_b [4.1294]
_cell_length_c [14.0190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2MgF4]
_chemical_formula_sum '[Rb4 Mg2 F8]'
_cell_volume [239.0545]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.3517 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.0000 0.1446 1
F F3 4 0.0000 0.5000 0.0000 1
] | 6.226 | 0.0 | 0.7285 | 0.0 |
MP | Na2Ca29ZrSi16(O7F2)8 | data_[Na2Ca29Zr1Si16O56F16]
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
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7503]
_cell_length_b [11.3809]
_cell_length_c [20.2255]
_cell_angle_alpha [85.4155]
_cell_angle_beta [84.5892]
_cell_angle_gamma [88.5727]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2Ca29ZrSi16(O7F2)8]
_chemical_formula_sum '[Na2 Ca29 Zr1 Si16 O56 F16]'
_cell_volume [1770.0909]
_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 0.3692 0.6253 0.3029 1
Na Na1 1 0.8490 0.1369 0.4446 1
Ca Ca2 1 0.0920 0.4536 0.4264 1
Ca Ca3 1 0.0976 0.8490 0.0104 1
Ca Ca4 1 0.1026 0.9160 0.5368 1
Ca Ca5 1 0.1339 0.4215 0.2265 1
Ca Ca6 1 0.1374 0.0013 0.8310 1
Ca Ca7 1 0.1610 0.8979 0.3232 1
Ca Ca8 1 0.1625 0.5777 0.9240 1
Ca Ca9 1 0.1898 0.3782 0.7560 1
Ca Ca10 1 0.2821 0.0798 0.1873 1
Ca Ca11 1 0.3279 0.7271 0.7828 1
Ca Ca12 1 0.3545 0.0053 0.6614 1
Ca Ca13 1 0.3956 0.5333 0.5899 1
Ca Ca14 1 0.4110 0.1186 0.9568 1
Ca Ca15 1 0.4248 0.5489 0.1009 1
Ca Ca16 1 0.4297 0.1819 0.4936 1
Ca Ca17 1 0.5720 0.8717 0.0540 1
Ca Ca18 1 0.5834 0.4259 0.9121 1
Ca Ca19 1 0.6079 0.8610 0.5216 1
Ca Ca20 1 0.6197 0.3531 0.2481 1
Ca Ca21 1 0.6293 0.9959 0.3277 1
Ca Ca22 1 0.6859 0.3532 0.7128 1
Ca Ca23 1 0.7114 0.9239 0.8203 1
Ca Ca24 1 0.7945 0.0828 0.6335 1
Ca Ca25 1 0.8086 0.5983 0.7829 1
Ca Ca26 1 0.8385 0.9913 0.1579 1
Ca Ca27 1 0.8400 0.6483 0.1840 1
Ca Ca28 1 0.8701 0.3866 0.0800 1
Ca Ca29 1 0.9012 0.1330 0.9898 1
Ca Ca30 1 0.9123 0.6026 0.5766 1
Zr Zr31 1 0.6399 0.5067 0.4050 1
Si Si32 1 0.0227 0.3123 0.6186 1
Si Si33 1 0.2260 0.1437 0.3779 1
Si Si34 1 0.2286 0.7848 0.1446 1
Si Si35 1 0.2457 0.3526 0.9983 1
Si Si36 1 0.2937 0.6846 0.4643 1
Si Si37 1 0.4576 0.1265 0.7735 1
Si Si38 1 0.4856 0.2477 0.1026 1
Si Si39 1 0.5120 0.8654 0.2236 1
Si Si40 1 0.5375 0.7343 0.9108 1
Si Si41 1 0.6701 0.7722 0.6601 1
Si Si42 1 0.7500 0.3506 0.5147 1
Si Si43 1 0.7674 0.1962 0.8638 1
Si Si44 1 0.7813 0.6221 0.0105 1
Si Si45 1 0.9361 0.7399 0.4225 1
Si Si46 1 0.9636 0.1562 0.2717 1
Si Si47 1 0.9911 0.8418 0.7168 1
O O48 1 0.0339 0.1764 0.3467 1
O O49 1 0.0489 0.8535 0.1267 1
O O50 1 0.0782 0.2710 0.0177 1
O O51 1 0.0894 0.2332 0.2163 1
O O52 1 0.1042 0.0887 0.6081 1
O O53 1 0.1258 0.5842 0.1485 1
O O54 1 0.1498 0.6681 0.2022 1
O O55 1 0.1553 0.2068 0.5714 1
O O56 1 0.1608 0.7289 0.4043 1
O O57 1 0.1612 0.4110 0.6344 1
O O58 1 0.1977 0.5697 0.5059 1
O O59 1 0.1990 0.8410 0.6942 1
O O60 1 0.2147 0.8041 0.8867 1
O O61 1 0.2286 0.4774 0.0337 1
O O62 1 0.2651 0.1844 0.7859 1
O O63 1 0.2938 0.3771 0.9185 1
O O64 1 0.3025 0.8666 0.2046 1
O O65 1 0.3213 0.7848 0.5149 1
O O66 1 0.3337 0.0656 0.3223 1
O O67 1 0.3400 0.8083 0.9396 1
O O68 1 0.3974 0.4470 0.3800 1
O O69 1 0.4293 0.2798 0.0210 1
O O70 1 0.4306 0.9820 0.7801 1
O O71 1 0.4555 0.6104 0.8924 1
O O72 1 0.4835 0.6501 0.4280 1
O O73 1 0.4930 0.8193 0.3008 1
O O74 1 0.5332 0.3531 0.3695 1
O O75 1 0.5600 0.1668 0.7011 1
O O76 1 0.5652 0.0050 0.2132 1
O O77 1 0.5746 0.1555 0.8355 1
O O78 1 0.5826 0.3660 0.1209 1
O O79 1 0.5904 0.4495 0.5139 1
O O80 1 0.6027 0.7270 0.7363 1
O O81 1 0.6034 0.7057 0.9911 1
O O82 1 0.6095 0.9063 0.6368 1
O O83 1 0.6289 0.6858 0.6022 1
O O84 1 0.6478 0.8026 0.1693 1
O O85 1 0.6555 0.1479 0.0745 1
O O86 1 0.6792 0.2212 0.5410 1
O O87 1 0.7362 0.5950 0.0910 1
O O88 1 0.7565 0.1845 0.2810 1
O O89 1 0.7845 0.4954 0.9768 1
O O90 1 0.8260 0.1752 0.0997 1
O O91 1 0.8269 0.3617 0.4357 1
O O92 1 0.8601 0.2849 0.7954 1
O O93 1 0.8638 0.6053 0.4191 1
O O94 1 0.8781 0.0704 0.8644 1
O O95 1 0.8806 0.8434 0.3692 1
O O96 1 0.8949 0.7722 0.6582 1
O O97 1 0.9044 0.9730 0.7231 1
O O98 1 0.9077 0.7712 0.5008 1
O O99 1 0.9138 0.3959 0.5540 1
O O100 1 0.9267 0.3982 0.8168 1
O O101 1 0.9535 0.7743 0.7915 1
O O102 1 0.9593 0.6910 0.9883 1
O O103 1 0.9964 0.0185 0.2513 1
F F104 1 0.0886 0.4959 0.3200 1
F F105 1 0.1314 0.0136 0.4311 1
F F106 1 0.1551 0.0359 0.9448 1
F F107 1 0.1644 0.5634 0.8042 1
F F108 1 0.3526 0.0093 0.0607 1
F F109 1 0.3919 0.0060 0.5472 1
F F110 1 0.4083 0.4872 0.2197 1
F F111 1 0.4440 0.4524 0.6904 1
F F112 1 0.5961 0.4545 0.8019 1
F F113 1 0.5973 0.0428 0.4345 1
F F114 1 0.6032 0.9774 0.9536 1
F F115 1 0.6880 0.5489 0.2980 1
F F116 1 0.8369 0.5202 0.6834 1
F F117 1 0.8370 0.9972 0.5336 1
F F118 1 0.8461 0.9491 0.0407 1
F F119 1 0.8590 0.4366 0.1944 1
] | 2.301 | 0.542 | 0.4866 | 0.3118 |
MP | K3TmF6 | data_[K6Tm2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tm 1.2500 1.7500 1.0950
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3566]
_cell_length_b [6.5721]
_cell_length_c [11.0822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3TmF6]
_chemical_formula_sum '[K6 Tm2 F12]'
_cell_volume [380.7349]
_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 0.2650 0.5493 0.2530 1
K K1 2 0.5000 0.0000 0.5000 1
Tm Tm2 2 0.0000 0.0000 0.0000 1
F F3 4 0.1179 0.5491 0.7224 1
F F4 4 0.2321 0.2288 0.5638 1
F F5 4 0.3236 0.6753 0.5468 1
] | 6.734 | 0.0 | 0.7484 | 0.0 |
MP | MnZnO3 | data_[Mn4Zn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.1882]
_cell_length_b [7.4055]
_cell_length_c [5.0778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnZnO3]
_chemical_formula_sum '[Mn4 Zn4 O12]'
_cell_volume [195.0979]
_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 0.5000 1
Zn Zn1 4 0.0481 0.2500 0.9912 1
O O2 8 0.1895 0.5644 0.1848 1
O O3 4 0.0621 0.7500 0.6201 1
] | 0.12 | 0.098 | 0.074 | 0.0914 |
MP | VCl2O | data_[V2Cl4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.5179]
_cell_length_b [3.6422]
_cell_length_c [13.0891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [VCl2O]
_chemical_formula_sum '[V2 Cl4 O2]'
_cell_volume [167.7068]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.5000 0.0000 1
Cl Cl1 4 0.0000 0.0000 0.3728 1
O O2 2 0.0000 0.0000 0.0000 1
] | 1.047 | 0.111 | 0.3233 | 0.1005 |
MP | Rb3SbF6 | data_[Rb3Sb1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2554]
_cell_length_b [7.2772]
_cell_length_c [7.3458]
_cell_angle_alpha [100.5696]
_cell_angle_beta [107.0967]
_cell_angle_gamma [100.7620]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb3SbF6]
_chemical_formula_sum '[Rb3 Sb1 F6]'
_cell_volume [352.2654]
_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 0.5000 1
Rb Rb1 1 0.0000 0.5000 0.0000 1
Rb Rb2 1 0.5000 0.0000 0.0000 1
Sb Sb3 1 0.0000 0.0000 0.0000 1
F F4 2 0.0399 0.7767 0.7745 1
F F5 2 0.2067 0.2093 0.9156 1
F F6 2 0.2373 0.9170 0.2098 1
] | 3.705 | 0.067 | 0.599 | 0.0682 |
MP | Gd3BWO9 | data_[Gd6B2W2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
B 2.0400 0.8500 0.4100
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [8.6696]
_cell_length_b [8.6696]
_cell_length_c [5.4765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Gd3BWO9]
_chemical_formula_sum '[Gd6 B2 W2 O18]'
_cell_volume [356.4791]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 6 0.0788 0.7229 0.6988 1
B B1 2 0.0000 0.0000 0.3688 1
W W2 2 0.3333 0.6667 0.2416 1
O O3 6 0.0543 0.8750 0.3602 1
O O4 6 0.1321 0.5190 0.4690 1
O O5 6 0.2038 0.4634 0.0345 1
] | 3.239 | 0.007 | 0.5665 | 0.0115 |
MP | Li5MnO3F | data_[Li10Mn2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7509]
_cell_length_b [6.7032]
_cell_length_c [6.7130]
_cell_angle_alpha [89.8382]
_cell_angle_beta [89.7149]
_cell_angle_gamma [89.6879]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5MnO3F]
_chemical_formula_sum '[Li10 Mn2 O6 F2]'
_cell_volume [213.7750]
_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 0.0176 0.3028 0.7007 1
Li Li1 1 0.0333 0.5415 0.9786 1
Li Li2 1 0.4653 0.0467 0.4722 1
Li Li3 1 0.4803 0.8029 0.7486 1
Li Li4 1 0.5151 0.2297 0.7725 1
Li Li5 1 0.5419 0.5076 0.9772 1
Li Li6 1 0.5585 0.8159 0.2021 1
Li Li7 1 0.9569 0.0081 0.4782 1
Li Li8 1 0.9570 0.3045 0.2475 1
Li Li9 1 0.9799 0.7216 0.6769 1
Mn Mn10 1 0.5186 0.5139 0.4828 1
Mn Mn11 1 0.9807 0.0120 0.9631 1
O O12 1 0.2215 0.0262 0.7071 1
O O13 1 0.2803 0.5235 0.7428 1
O O14 1 0.6874 0.7939 0.4781 1
O O15 1 0.7426 0.2574 0.4926 1
O O16 1 0.7578 0.7559 0.9566 1
O O17 1 0.8116 0.2920 0.9712 1
F F18 1 0.2180 0.0267 0.2466 1
F F19 1 0.2755 0.5173 0.2048 1
] | 2.324 | 0.082 | 0.4888 | 0.0798 |
MP | AlVCr2 | data_[Al2V2Cr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.9680]
_cell_length_b [10.8873]
_cell_length_c [14.5764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [AlVCr2]
_chemical_formula_sum '[Al2 V2 Cr4]'
_cell_volume [1581.8924]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.0000 1
V V1 2 0.0000 0.5000 0.0000 1
Cr Cr2 4 0.0000 0.2418 0.0000 1
] | 0.049 | 3.301 | 0.0371 | 0.8237 |
MP | LiCuPO4 | data_[Li2Cu2P2O8]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [4.9751]
_cell_length_b [4.9751]
_cell_length_c [6.8286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiCuPO4]
_chemical_formula_sum '[Li2 Cu2 P2 O8]'
_cell_volume [169.0173]
_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
Cu Cu1 2 0.0000 0.0000 0.0000 1
P P2 2 0.0000 0.5000 0.2500 1
O O3 8 0.1805 0.3153 0.1215 1
] | 0.174 | 0.041 | 0.0977 | 0.0465 |
MP | Ba4Y2O7 | data_[Ba24Y12O42]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.9792]
_cell_length_b [11.2669]
_cell_length_c [7.5801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba4Y2O7]
_chemical_formula_sum '[Ba24 Y12 O42]'
_cell_volume [1618.9266]
_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
[
Ba Ba0 4 0.0876 0.7496 0.4168 1
Ba Ba1 4 0.0927 0.1045 0.3484 1
Ba Ba2 4 0.2499 0.5694 0.1719 1
Ba Ba3 4 0.2580 0.2242 0.0304 1
Ba Ba4 4 0.4155 0.7173 0.5102 1
Ba Ba5 4 0.4199 0.0686 0.3252 1
Y Y6 4 0.0867 0.0705 0.8275 1
Y Y7 4 0.2407 0.5747 0.6818 1
Y Y8 4 0.4172 0.0770 0.8186 1
O O9 4 0.0010 0.6882 0.6504 1
O O10 4 0.0829 0.5591 0.1200 1
O O11 4 0.1405 0.5194 0.5539 1
O O12 4 0.1581 0.1955 0.7354 1
O O13 4 0.2336 0.0541 0.3826 1
O O14 4 0.2344 0.7291 0.8563 1
O O15 4 0.3323 0.5091 0.5363 1
O O16 4 0.3510 0.2321 0.7882 1
O O17 4 0.3888 0.5617 0.1291 1
O O18 4 0.4920 0.6672 0.8040 1
O O19 2 0.5000 0.0000 0.0000 1
] | 2.933 | 0.099 | 0.5429 | 0.0922 |
MP | Mn3(P2O7)2 | data_[Mn3P4O14]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0407]
_cell_length_b [6.7258]
_cell_length_c [7.7186]
_cell_angle_alpha [80.9780]
_cell_angle_beta [73.6317]
_cell_angle_gamma [75.8785]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn3(P2O7)2]
_chemical_formula_sum '[Mn3 P4 O14]'
_cell_volume [290.4852]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.2402 0.4708 0.3367 1
Mn Mn1 1 0.7515 0.5278 0.6649 1
Mn Mn2 1 0.9847 0.0066 0.9929 1
P P3 1 0.2240 0.6954 0.6816 1
P P4 1 0.3627 0.3068 0.9298 1
P P5 1 0.6337 0.6923 0.0769 1
P P6 1 0.7913 0.3064 0.3047 1
O O7 1 0.0612 0.8888 0.7641 1
O O8 1 0.0981 0.6100 0.5641 1
O O9 1 0.2260 0.5299 0.8588 1
O O10 1 0.2402 0.1491 0.8914 1
O O11 1 0.3188 0.3165 0.1347 1
O O12 1 0.3820 0.7016 0.2011 1
O O13 1 0.4691 0.7114 0.5750 1
O O14 1 0.5406 0.3110 0.4166 1
O O15 1 0.6241 0.2731 0.8332 1
O O16 1 0.6471 0.7016 0.8795 1
O O17 1 0.7502 0.8513 0.1211 1
O O18 1 0.7924 0.4686 0.1278 1
O O19 1 0.9301 0.1045 0.2261 1
O O20 1 0.9319 0.3764 0.4189 1
] | 0.448 | 0.048 | 0.1906 | 0.0526 |
MP | LiMn(PO3)4 | data_[Li4Mn4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7720]
_cell_length_b [12.1066]
_cell_length_c [5.2313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiMn(PO3)4]
_chemical_formula_sum '[Li4 Mn4 P16 O48]'
_cell_volume [1043.9585]
_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 0.0740 0.5000 0.5846 1
Mn Mn1 4 0.2500 0.2500 0.0000 1
P P2 8 0.0767 0.2912 0.1812 1
P P3 8 0.1832 0.1215 0.4837 1
O O4 8 0.0504 0.3880 0.3185 1
O O5 8 0.1025 0.1915 0.3843 1
O O6 8 0.1411 0.3086 0.0165 1
O O7 8 0.2023 0.1291 0.7782 1
O O8 8 0.2492 0.1464 0.3361 1
O O9 4 0.0000 0.2325 0.0000 1
O O10 4 0.1467 0.0000 0.4170 1
] | 1.569 | 0.034 | 0.403 | 0.0402 |
MP | Rb2YCl5 | data_[Rb8Y4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6107]
_cell_length_b [7.4747]
_cell_length_c [14.8834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2YCl5]
_chemical_formula_sum '[Rb8 Y4 Cl20]'
_cell_volume [1069.1753]
_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 0.0222 0.7500 0.2124 1
Rb Rb1 4 0.1625 0.2500 0.4175 1
Y Y2 4 0.1819 0.2500 0.0658 1
Cl Cl3 8 0.1617 0.0104 0.6180 1
Cl Cl4 4 0.0000 0.0000 0.0000 1
Cl Cl5 4 0.0208 0.2500 0.2072 1
Cl Cl6 4 0.2136 0.7500 0.3996 1
] | 4.658 | 0.01 | 0.6554 | 0.0152 |
MP | Li2SmPCO7 | data_[Li4Sm2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sm 1.1700 1.8500 1.2290
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 [4.9722]
_cell_length_b [6.8781]
_cell_length_c [9.2594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2SmPCO7]
_chemical_formula_sum '[Li4 Sm2 P2 C2 O14]'
_cell_volume [316.2361]
_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 0.2019 0.5202 0.8043 1
Sm Sm1 2 0.2569 0.7500 0.3729 1
P P2 2 0.2656 0.2500 0.4005 1
C C3 2 0.2576 0.7500 0.0684 1
O O4 4 0.1271 0.0671 0.3350 1
O O5 2 0.0279 0.7500 0.1321 1
O O6 2 0.2397 0.2500 0.5696 1
O O7 2 0.2714 0.7500 0.9315 1
O O8 2 0.4265 0.7500 0.6203 1
O O9 2 0.4765 0.7500 0.1558 1
] | 4.841 | 0.099 | 0.665 | 0.0922 |
MP | SiHgP2 | data_[Si4Hg4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.7049]
_cell_length_b [5.7049]
_cell_length_c [10.6827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [SiHgP2]
_chemical_formula_sum '[Si4 Hg4 P8]'
_cell_volume [347.6763]
_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
[
Si Si0 4 0.0000 0.0000 0.5000 1
Hg Hg1 4 0.0000 0.0000 0.0000 1
P P2 8 0.2048 0.7500 0.6250 1
] | 1.02 | 0.042 | 0.3185 | 0.0474 |
MP | Nb3O7F | data_[Nb6O14F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.5540]
_cell_length_b [10.8699]
_cell_length_c [3.9109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Nb3O7F]
_chemical_formula_sum '[Nb6 O14 F2]'
_cell_volume [278.6162]
_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
[
Nb Nb0 4 0.0000 0.3012 0.0000 1
Nb Nb1 2 0.0000 0.0000 0.0000 1
O O2 8 0.1919 0.1461 0.0000 1
O O3 4 0.0000 0.3108 0.5000 1
O O4 2 0.0000 0.0000 0.5000 1
F F5 2 0.0000 0.5000 0.0000 1
] | 1.494 | 0.028 | 0.3928 | 0.0345 |
MP | LiHoS2 | data_[Li1Ho1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9002]
_cell_length_b [3.9002]
_cell_length_c [5.3037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiHoS2]
_chemical_formula_sum '[Li1 Ho1 S2]'
_cell_volume [80.6777]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Ho Ho1 1 0.5000 0.5000 0.5000 1
S S2 1 0.0000 0.0000 0.5000 1
S S3 1 0.5000 0.5000 0.0000 1
] | 0.323 | 0.079 | 0.1524 | 0.0775 |
MP | Li5Cr4O8 | data_[Li20Cr16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.9341]
_cell_length_b [10.5744]
_cell_length_c [9.9634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li5Cr4O8]
_chemical_formula_sum '[Li20 Cr16 O32]'
_cell_volume [625.2004]
_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 0.2195 0.1049 0.9372 1
Li Li1 4 0.0000 0.1837 0.7231 1
Li Li2 4 0.0000 0.2948 0.9497 1
Li Li3 4 0.0000 0.4890 0.0132 1
Cr Cr4 8 0.2476 0.0684 0.2142 1
Cr Cr5 4 0.0000 0.1619 0.4736 1
Cr Cr6 4 0.0000 0.3171 0.2141 1
O O7 8 0.2372 0.2312 0.3322 1
O O8 8 0.2377 0.4058 0.0981 1
O O9 4 0.0000 0.0123 0.8257 1
O O10 4 0.0000 0.1553 0.1000 1
O O11 4 0.0000 0.3563 0.6013 1
O O12 4 0.0000 0.4824 0.3245 1
] | 1.161 | 0.101 | 0.3427 | 0.0936 |
MP | Ga3P3H6C2NO13 | data_[Ga12P12H24C8N4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
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 [8.9504]
_cell_length_b [18.0716]
_cell_length_c [10.5866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ga3P3H6C2NO13]
_chemical_formula_sum '[Ga12 P12 H24 C8 N4 O52]'
_cell_volume [1432.2436]
_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
[
Ga Ga0 4 0.0210 0.1063 0.1599 1
Ga Ga1 4 0.2407 0.2104 0.8265 1
Ga Ga2 4 0.3139 0.6691 0.8077 1
P P3 4 0.0311 0.0730 0.8733 1
P P4 4 0.2690 0.1532 0.5031 1
P P5 4 0.3230 0.7110 0.5219 1
H H6 4 0.1690 0.2210 0.1058 1
H H7 4 0.2145 0.5103 0.2721 1
H H8 4 0.2303 0.0837 0.6526 1
H H9 4 0.4644 0.0109 0.2509 1
H H10 4 0.4705 0.0657 0.1133 1
H H11 4 0.4789 0.5331 0.6059 1
C C12 4 0.1957 0.5440 0.0807 1
C C13 4 0.4803 0.5150 0.3189 1
N N14 4 0.2822 0.5191 0.2181 1
O O15 4 0.0658 0.5059 0.3423 1
O O16 4 0.1144 0.0836 0.0450 1
O O17 4 0.1221 0.1264 0.8213 1
O O18 4 0.1374 0.1051 0.3702 1
O O19 4 0.1462 0.2133 0.1862 1
O O20 4 0.1733 0.5881 0.7148 1
O O21 4 0.2117 0.6417 0.4394 1
O O22 4 0.2304 0.2370 0.4796 1
O O23 4 0.2436 0.7208 0.9160 1
O O24 4 0.2453 0.1371 0.6398 1
O O25 4 0.3215 0.7273 0.6655 1
O O26 4 0.4603 0.1328 0.5520 1
O O27 4 0.4861 0.1952 0.9379 1
] | 0.565 | 0.225 | 0.222 | 0.17 |
MP | RbMn4(PO4)3 | data_[Rb4Mn16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [10.0450]
_cell_length_b [16.9797]
_cell_length_c [6.5330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [RbMn4(PO4)3]
_chemical_formula_sum '[Rb4 Mn16 P12 O48]'
_cell_volume [1114.2698]
_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 0.2068 0.9672 0.5000 1
Mn Mn1 8 0.2483 0.2037 0.2514 1
Mn Mn2 4 0.0204 0.8605 0.0000 1
Mn Mn3 4 0.0399 0.4044 0.5000 1
P P4 4 0.0398 0.3316 0.0000 1
P P5 4 0.0410 0.7830 0.5000 1
P P6 4 0.2139 0.0369 0.0000 1
O O7 8 0.0814 0.3760 0.1937 1
O O8 8 0.0916 0.8231 0.3032 1
O O9 8 0.1703 0.0876 0.1892 1
O O10 4 0.1056 0.6973 0.5000 1
O O11 4 0.1124 0.2473 0.0000 1
O O12 4 0.1137 0.2267 0.5000 1
O O13 4 0.1144 0.6850 0.0000 1
O O14 4 0.1330 0.5219 0.5000 1
O O15 4 0.1459 0.9564 0.0000 1
] | 3.358 | 0.003 | 0.5752 | 0.0058 |
MP | HfSiRu2 | data_[Hf4Si4Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1891]
_cell_length_b [6.1891]
_cell_length_c [6.1891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HfSiRu2]
_chemical_formula_sum '[Hf4 Si4 Ru8]'
_cell_volume [237.0677]
_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
[
Hf Hf0 4 0.0000 0.0000 0.5000 1
Si Si1 4 0.0000 0.0000 0.0000 1
Ru Ru2 8 0.2500 0.2500 0.2500 1
] | 0.169 | 0.0 | 0.0956 | 0.0 |
MP | Sr2Co(ClO)2 | data_[Sr4Co2Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.0337]
_cell_length_b [4.1819]
_cell_length_c [15.3552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr2Co(ClO)2]
_chemical_formula_sum '[Sr4 Co2 Cl4 O4]'
_cell_volume [259.0160]
_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 0.0000 0.5000 0.1064 1
Co Co1 2 0.0000 0.5000 0.5000 1
Cl Cl2 4 0.0000 0.5000 0.3211 1
O O3 2 0.0000 0.0000 0.0000 1
O O4 2 0.0000 0.0000 0.5000 1
] | 0.503 | 0.007 | 0.2058 | 0.0115 |
MP | LiTePO5 | data_[Li4Te4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7616]
_cell_length_b [6.8156]
_cell_length_c [7.3658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiTePO5]
_chemical_formula_sum '[Li4 Te4 P4 O20]'
_cell_volume [439.8583]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.1372 0.2500 0.7215 1
P P2 4 0.1270 0.7500 0.6367 1
O O3 8 0.1241 0.5683 0.7661 1
O O4 4 0.0259 0.2500 0.4731 1
O O5 4 0.0415 0.7500 0.1433 1
O O6 4 0.2297 0.2500 0.0163 1
] | 3.524 | 0.044 | 0.5868 | 0.0492 |
MP | MnV2O6 | data_[Mn2V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6937]
_cell_length_b [3.5955]
_cell_length_c [7.0246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnV2O6]
_chemical_formula_sum '[Mn2 V4 O12]'
_cell_volume [235.0357]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
V V1 4 0.2184 0.0000 0.6711 1
O O2 4 0.0656 0.0000 0.7397 1
O O3 4 0.1405 0.5000 0.1185 1
O O4 4 0.2185 0.5000 0.5857 1
] | 1.625 | 0.013 | 0.4103 | 0.0188 |
MP | Dy2TiO5 | data_[Dy8Ti4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0842]
_cell_length_b [11.0998]
_cell_length_c [10.5277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Dy2TiO5]
_chemical_formula_sum '[Dy8 Ti4 O20]'
_cell_volume [477.2567]
_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 8 0.0000 0.1433 0.5703 1
Ti Ti1 4 0.0000 0.1697 0.2500 1
O O2 8 0.0000 0.0508 0.1236 1
O O3 8 0.0000 0.2886 0.0922 1
O O4 4 0.0000 0.2768 0.7500 1
] | 3.048 | 0.092 | 0.552 | 0.0871 |
MP | Na3Sc2(BO3)3 | data_[Na18Sc12B18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.6931]
_cell_length_b [8.6931]
_cell_length_c [20.1005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Na3Sc2(BO3)3]
_chemical_formula_sum '[Na18 Sc12 B18 O54]'
_cell_volume [1315.4835]
_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
[
Na Na0 18 0.0000 0.3345 0.2500 1
Sc Sc1 12 0.0000 0.0000 0.1719 1
B B2 18 0.0000 0.3389 0.7500 1
O O3 36 0.0270 0.8098 0.6237 1
O O4 18 0.0000 0.1788 0.7500 1
] | 3.723 | 0.0 | 0.6002 | 0.0 |
MP | Mg149S | data_[Mg149S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9053]
_cell_length_b [15.9053]
_cell_length_c [15.5957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149S]
_chemical_formula_sum '[Mg149 S1]'
_cell_volume [3416.8131]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 12 0.0002 0.1997 0.3336 1
Mg Mg1 12 0.0002 0.4002 0.3331 1
Mg Mg2 12 0.0662 0.3320 0.1656 1
Mg Mg3 12 0.4666 0.1336 0.1661 1
Mg Mg4 6 0.0003 0.4002 0.0000 1
Mg Mg5 6 0.0654 0.1308 0.1649 1
Mg Mg6 6 0.0669 0.3331 0.5000 1
Mg Mg7 6 0.0669 0.5334 0.1661 1
Mg Mg8 6 0.1992 0.0019 0.0000 1
Mg Mg9 6 0.1999 0.3998 0.3322 1
Mg Mg10 6 0.2004 0.6002 0.3326 1
Mg Mg11 6 0.2664 0.5327 0.1658 1
Mg Mg12 6 0.2669 0.1335 0.1671 1
Mg Mg13 6 0.3997 0.1998 0.3327 1
Mg Mg14 6 0.4665 0.1330 0.5000 1
Mg Mg15 6 0.6002 0.2004 0.3327 1
Mg Mg16 3 0.0664 0.1327 0.5000 1
Mg Mg17 3 0.0667 0.5334 0.5000 1
Mg Mg18 3 0.1991 0.3982 0.0000 1
Mg Mg19 3 0.2009 0.6004 0.0000 1
Mg Mg20 3 0.2663 0.5327 0.5000 1
Mg Mg21 3 0.2666 0.1333 0.5000 1
Mg Mg22 3 0.3994 0.1997 0.0000 1
Mg Mg23 3 0.6004 0.2008 0.0000 1
Mg Mg24 2 0.0000 0.0000 0.3310 1
Mg Mg25 2 0.6667 0.3333 0.1659 1
Mg Mg26 1 0.6667 0.3333 0.5000 1
S S27 1 0.0000 0.0000 0.0000 1
] | 0.153 | 0.021 | 0.0888 | 0.0275 |
MP | RbNdTe4 | data_[Rb2Nd2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [6.9680]
_cell_length_b [6.9680]
_cell_length_c [9.3286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [RbNdTe4]
_chemical_formula_sum '[Rb2 Nd2 Te8]'
_cell_volume [452.9283]
_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 0.0000 1
Nd Nd1 2 0.0000 0.0000 0.5000 1
Te Te2 8 0.1438 0.3562 0.2950 1
] | 0.172 | 0.0 | 0.0968 | 0.0 |
MP | H3ClO5 | data_[H12Cl4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0246]
_cell_length_b [5.5980]
_cell_length_c [7.2626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H3ClO5]
_chemical_formula_sum '[H12 Cl4 O20]'
_cell_volume [366.9028]
_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 0.1481 0.6047 0.1128 1
H H1 4 0.2394 0.2500 0.7539 1
Cl Cl2 4 0.0838 0.7500 0.7052 1
O O3 8 0.0915 0.5371 0.8249 1
O O4 4 0.0526 0.2500 0.3975 1
O O5 4 0.1636 0.7500 0.1886 1
O O6 4 0.2128 0.7500 0.5825 1
] | 4.911 | 0.057 | 0.6686 | 0.0602 |
MP | Cr2PbN4 | data_[Cr24Pb12N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.5999]
_cell_length_b [10.5999]
_cell_length_c [10.5999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Cr2PbN4]
_chemical_formula_sum '[Cr24 Pb12 N48]'
_cell_volume [1190.9911]
_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
[
Cr Cr0 24 0.1315 0.1985 0.3634 1
Pb Pb1 8 0.1213 0.6213 0.8787 1
Pb Pb2 4 0.0000 0.0000 0.0000 1
N N3 24 0.0247 0.0919 0.2831 1
N N4 24 0.1373 0.1501 0.7869 1
] | 0.029 | 0.208 | 0.0246 | 0.1606 |
MP | LiMnCo3O8 | data_[Li4Mn4Co12O32]
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 [C2/m]
_cell_length_a [10.5247]
_cell_length_b [5.6797]
_cell_length_c [9.8300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4745]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiMnCo3O8]
_chemical_formula_sum '[Li4 Mn4 Co12 O32]'
_cell_volume [557.3261]
_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 0.2455 0.5000 0.2419 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.5000 0.5000 1
Co Co3 8 0.0018 0.2497 0.7497 1
Co Co4 2 0.0000 0.0000 0.5000 1
Co Co5 2 0.0000 0.5000 0.0000 1
O O6 8 0.0984 0.2544 0.1203 1
O O7 8 0.1010 0.2420 0.6149 1
O O8 4 0.0902 0.0000 0.3679 1
O O9 4 0.0934 0.5000 0.8620 1
O O10 4 0.0996 0.5000 0.3616 1
O O11 4 0.1003 0.0000 0.8650 1
] | 0.804 | 0.023 | 0.2768 | 0.0295 |
MP | NpAgSeO5 | data_[Np4Ag4Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2115]
_cell_length_b [8.4546]
_cell_length_c [8.4585]
_cell_angle_alpha [89.3454]
_cell_angle_beta [77.3520]
_cell_angle_gamma [77.0928]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NpAgSeO5]
_chemical_formula_sum '[Np4 Ag4 Se4 O20]'
_cell_volume [490.1115]
_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
[
Np Np0 2 0.3870 0.2822 0.2627 1
Np Np1 2 0.4964 0.7560 0.2569 1
Ag Ag2 2 0.1172 0.0946 0.6000 1
Ag Ag3 2 0.1894 0.0254 0.0075 1
Se Se4 2 0.0943 0.6312 0.1170 1
Se Se5 2 0.1513 0.7125 0.6533 1
O O6 2 0.0876 0.1797 0.2792 1
O O7 2 0.1143 0.5113 0.2793 1
O O8 2 0.1474 0.2548 0.8274 1
O O9 2 0.2045 0.7854 0.1593 1
O O10 2 0.2191 0.8271 0.4848 1
O O11 2 0.2616 0.7904 0.7883 1
O O12 2 0.3664 0.2648 0.4901 1
O O13 2 0.4116 0.2939 0.0357 1
O O14 2 0.4779 0.9828 0.2294 1
O O15 2 0.4929 0.4675 0.7234 1
] | 0.272 | 0.038 | 0.1351 | 0.0438 |
MP | Li2CuSbF6 | data_[Li8Cu4Sb4F24]
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
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6609]
_cell_length_b [8.6609]
_cell_length_c [8.6609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2CuSbF6]
_chemical_formula_sum '[Li8 Cu4 Sb4 F24]'
_cell_volume [649.6577]
_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 0.2500 0.2500 0.2500 1
Cu Cu1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2527 1
] | 0.367 | 0.461 | 0.1665 | 0.2803 |
MP | Rb2P2Pt | data_[Rb8P8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.6470]
_cell_length_b [14.3397]
_cell_length_c [6.3189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Rb2P2Pt]
_chemical_formula_sum '[Rb8 P8 Pt4]'
_cell_volume [602.2876]
_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 0.2123 0.7500 1
Rb Rb1 4 0.0000 0.4201 0.2500 1
P P2 8 0.1650 0.1025 0.2500 1
Pt Pt3 4 0.0000 0.0000 0.0000 1
] | 0.932 | 0.0 | 0.3022 | 0.0 |
MP | SbH12C4NF4 | data_[Sb4H48C16N4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4705]
_cell_length_b [10.0236]
_cell_length_c [18.4745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbH12C4NF4]
_chemical_formula_sum '[Sb4 H48 C16 N4 F16]'
_cell_volume [1012.3853]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.4819 0.6487 0.0773 1
H H1 4 0.0456 0.1065 0.2651 1
H H2 4 0.0470 0.6377 0.8269 1
H H3 4 0.0635 0.6487 0.6298 1
H H4 4 0.0793 0.1082 0.9556 1
H H5 4 0.1871 0.5220 0.5747 1
H H6 4 0.2370 0.0024 0.8255 1
H H7 4 0.2650 0.7158 0.8872 1
H H8 4 0.2744 0.0400 0.2079 1
H H9 4 0.2758 0.7436 0.7909 1
H H10 4 0.2772 0.2121 0.2313 1
H H11 4 0.2796 0.5763 0.4108 1
H H12 4 0.3617 0.1577 0.6472 1
C C13 4 0.0167 0.5669 0.5928 1
C C14 4 0.1388 0.5404 0.3719 1
C C15 4 0.1538 0.7295 0.8371 1
C C16 4 0.1576 0.1271 0.2170 1
N N17 4 0.0073 0.1569 0.1522 1
F F18 4 0.1309 0.6228 0.0659 1
F F19 4 0.3769 0.0679 0.6626 1
F F20 4 0.4591 0.7414 0.6624 1
F F21 4 0.4763 0.7048 0.5091 1
] | 1.678 | 0.167 | 0.4171 | 0.1366 |
MP | LiBeH8CNOF4 | data_[Li4Be4H32C4N4O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.6792]
_cell_length_b [4.9204]
_cell_length_c [10.1322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiBeH8CNOF4]
_chemical_formula_sum '[Li4 Be4 H32 C4 N4 O4 F16]'
_cell_volume [621.5031]
_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 0.4959 0.1849 0.6469 1
Be Be1 4 0.3681 0.1926 0.8731 1
H H2 4 0.0137 0.0998 0.2495 1
H H3 4 0.0999 0.7438 0.5762 1
H H4 4 0.1232 0.2367 0.7576 1
H H5 4 0.1516 0.5644 0.4482 1
H H6 4 0.1597 0.5723 0.9562 1
H H7 4 0.2762 0.5440 0.6612 1
H H8 4 0.2826 0.6147 0.1683 1
H H9 4 0.3288 0.7217 0.5453 1
C C10 4 0.1626 0.7407 0.5150 1
N N11 4 0.2698 0.7213 0.6038 1
O O12 4 0.0452 0.2147 0.7502 1
F F13 4 0.2621 0.2434 0.2700 1
F F14 4 0.3705 0.1938 0.5155 1
F F15 4 0.3817 0.6245 0.3821 1
F F16 4 0.4647 0.1832 0.3130 1
] | 5.695 | 0.038 | 0.7059 | 0.0438 |
MP | LiMoPO5 | data_[Li4Mo4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1712]
_cell_length_b [7.4415]
_cell_length_c [8.0874]
_cell_angle_alpha [89.9005]
_cell_angle_beta [87.9053]
_cell_angle_gamma [63.5974]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMoPO5]
_chemical_formula_sum '[Li4 Mo4 P4 O20]'
_cell_volume [386.2505]
_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 0.1982 0.7146 0.9251 1
Li Li1 2 0.3128 0.1848 0.5707 1
Mo Mo2 2 0.2469 0.5031 0.2543 1
Mo Mo3 2 0.2479 0.9998 0.2439 1
P P4 2 0.2252 0.2540 0.9026 1
P P5 2 0.2720 0.7606 0.5967 1
O O6 2 0.0738 0.9028 0.6943 1
O O7 2 0.0797 0.3530 0.7555 1
O O8 2 0.1274 0.1493 0.0172 1
O O9 2 0.2283 0.6127 0.4886 1
O O10 2 0.2381 0.2699 0.3287 1
O O11 2 0.2572 0.4171 0.0017 1
O O12 2 0.2648 0.7253 0.1628 1
O O13 2 0.3612 0.8801 0.4876 1
O O14 2 0.4257 0.6432 0.7333 1
O O15 2 0.4283 0.1024 0.8150 1
] | 1.397 | 0.006 | 0.3791 | 0.0101 |
MP | RbNaSnF6 | data_[Rb8Na8Sn8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.3374]
_cell_length_b [13.3846]
_cell_length_c [11.1722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [RbNaSnF6]
_chemical_formula_sum '[Rb8 Na8 Sn8 F48]'
_cell_volume [1246.7365]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0750 0.2500 1
Rb Rb1 4 0.0000 0.3685 0.7500 1
Na Na2 8 0.2450 0.3575 0.4249 1
Sn Sn3 8 0.2490 0.1351 0.5746 1
F F4 8 0.0189 0.1602 0.6165 1
F F5 8 0.0214 0.3839 0.0295 1
F F6 8 0.1886 0.0023 0.0216 1
F F7 8 0.2105 0.2223 0.1236 1
F F8 8 0.2118 0.4237 0.2378 1
F F9 8 0.2147 0.1844 0.4051 1
] | 5.148 | 0.0 | 0.6804 | 0.0 |
MP | SrLa11Mg3Ga9O34 | data_[Sr2La22Mg6Ga18O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.7087]
_cell_length_b [5.5811]
_cell_length_c [27.3534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SrLa11Mg3Ga9O34]
_chemical_formula_sum '[Sr2 La22 Mg6 Ga18 O68]'
_cell_volume [1482.1532]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.1728 0.5000 0.7975 1
La La1 2 0.0037 0.0000 0.3734 1
La La2 2 0.0152 0.0000 0.8731 1
La La3 2 0.1632 0.5000 0.2933 1
La La4 2 0.1638 0.5000 0.0399 1
La La5 2 0.1696 0.5000 0.5384 1
La La6 2 0.3108 0.0000 0.9649 1
La La7 2 0.3298 0.0000 0.4605 1
La La8 2 0.3369 0.0000 0.2073 1
La La9 2 0.3473 0.0000 0.7047 1
La La10 2 0.4945 0.5000 0.6252 1
La La11 2 0.4955 0.5000 0.1263 1
Mg Mg12 2 0.1508 0.5000 0.6608 1
Mg Mg13 2 0.1884 0.5000 0.9193 1
Mg Mg14 2 0.3217 0.0000 0.8276 1
Ga Ga15 2 0.0222 0.0000 0.7542 1
Ga Ga16 2 0.1666 0.5000 0.1669 1
Ga Ga17 2 0.1667 0.5000 0.4162 1
Ga Ga18 2 0.3319 0.0000 0.0847 1
Ga Ga19 2 0.3336 0.0000 0.3335 1
Ga Ga20 2 0.3336 0.0000 0.5846 1
Ga Ga21 2 0.4962 0.5000 0.9998 1
Ga Ga22 2 0.4991 0.5000 0.5000 1
Ga Ga23 2 0.5000 0.5000 0.2499 1
O O24 4 0.0410 0.2412 0.7007 1
O O25 4 0.0514 0.2494 0.2002 1
O O26 4 0.1091 0.2529 0.9669 1
O O27 4 0.1139 0.2485 0.4657 1
O O28 4 0.2146 0.2415 0.8700 1
O O29 4 0.2182 0.2499 0.3670 1
O O30 4 0.2809 0.2495 0.1334 1
O O31 4 0.2861 0.2522 0.6360 1
O O32 4 0.3806 0.2499 0.0349 1
O O33 4 0.3837 0.2530 0.5334 1
O O34 4 0.4479 0.2495 0.2994 1
O O35 4 0.4492 0.2588 0.8004 1
O O36 2 0.0227 0.5000 0.6068 1
O O37 2 0.0272 0.5000 0.1113 1
O O38 2 0.1389 0.0000 0.0545 1
O O39 2 0.1427 0.0000 0.5561 1
O O40 2 0.1942 0.0000 0.2778 1
O O41 2 0.2043 0.0000 0.7717 1
O O42 2 0.3050 0.5000 0.2224 1
O O43 2 0.3602 0.5000 0.4440 1
O O44 2 0.3724 0.5000 0.9458 1
O O45 2 0.4718 0.0000 0.3891 1
] | 1.487 | 0.11 | 0.3919 | 0.0999 |
MP | CoBrO | data_[Co8Br8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.8813]
_cell_length_b [12.6765]
_cell_length_c [6.3624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CoBrO]
_chemical_formula_sum '[Co8 Br8 O8]'
_cell_volume [474.3393]
_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
[
Co Co0 8 0.2076 0.0050 0.6340 1
Br Br1 8 0.0690 0.1421 0.9078 1
O O2 8 0.1113 0.0484 0.3556 1
] | 0.597 | 0.103 | 0.23 | 0.095 |
MP | MgB3H15O13 | data_[Mg2B6H30O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4882]
_cell_length_b [8.3524]
_cell_length_c [10.7202]
_cell_angle_alpha [106.1200]
_cell_angle_beta [99.0919]
_cell_angle_gamma [109.5124]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgB3H15O13]
_chemical_formula_sum '[Mg2 B6 H30 O26]'
_cell_volume [505.4807]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.1989 0.3471 0.7690 1
B B1 2 0.3045 0.9824 0.1053 1
B B2 2 0.3517 0.7673 0.2255 1
B B3 2 0.4973 0.8846 0.6468 1
H H4 2 0.0276 0.2944 0.9601 1
H H5 2 0.0502 0.7279 0.6948 1
H H6 2 0.0776 0.0161 0.3744 1
H H7 2 0.1346 0.5474 0.2571 1
H H8 2 0.1444 0.9035 0.9066 1
H H9 2 0.1645 0.2462 0.2622 1
H H10 2 0.1832 0.7243 0.5037 1
H H11 2 0.2002 0.0306 0.6649 1
H H12 2 0.2260 0.2259 0.9771 1
H H13 2 0.2481 0.5217 0.5834 1
H H14 2 0.2892 0.3342 0.5304 1
H H15 2 0.3172 0.6894 0.9530 1
H H16 2 0.3723 0.5328 0.1133 1
H H17 2 0.4064 0.1187 0.5252 1
H H18 2 0.4255 0.7075 0.8299 1
O O19 2 0.0396 0.2833 0.2385 1
O O20 2 0.0785 0.0735 0.6818 1
O O21 2 0.1427 0.6689 0.2621 1
O O22 2 0.1924 0.3299 0.9666 1
O O23 2 0.2154 0.3985 0.5885 1
O O24 2 0.2394 0.0143 0.9884 1
O O25 2 0.2612 0.7394 0.5948 1
O O26 2 0.2661 0.8081 0.1009 1
O O27 2 0.3345 0.6204 0.8668 1
O O28 2 0.3607 0.1510 0.4452 1
O O29 2 0.4044 0.1307 0.2234 1
O O30 2 0.4708 0.6474 0.1892 1
O O31 2 0.4887 0.0637 0.6675 1
] | 5.195 | 0.016 | 0.6827 | 0.0221 |
MP | FeSb3(PO4)4 | data_[Fe1Sb3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9852]
_cell_length_b [6.9282]
_cell_length_c [10.2379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [FeSb3(PO4)4]
_chemical_formula_sum '[Fe1 Sb3 P4 O16]'
_cell_volume [353.1699]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0311 0.5000 0.7313 1
Sb Sb1 1 0.4539 0.5000 0.2229 1
Sb Sb2 1 0.5453 0.0000 0.7834 1
Sb Sb3 1 0.9544 0.0000 0.2813 1
P P4 1 0.1003 0.0000 0.5997 1
P P5 1 0.3688 0.0000 0.0912 1
P P6 1 0.6222 0.5000 0.8915 1
P P7 1 0.9102 0.5000 0.4132 1
O O8 2 0.2361 0.1757 0.6787 1
O O9 2 0.2464 0.1729 0.1735 1
O O10 2 0.7585 0.3271 0.3400 1
O O11 2 0.7615 0.3270 0.8211 1
O O12 1 0.2005 0.0000 0.4594 1
O O13 1 0.2121 0.5000 0.3943 1
O O14 1 0.2606 0.0000 0.9483 1
O O15 1 0.3168 0.5000 0.8596 1
O O16 1 0.6751 0.0000 0.0975 1
O O17 1 0.6851 0.5000 0.0385 1
O O18 1 0.7939 0.0000 0.6010 1
O O19 1 0.8648 0.5000 0.5604 1
] | 1.369 | 0.092 | 0.375 | 0.0871 |
MP | Li8TiO6 | data_[Li16Ti2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [5.6044]
_cell_length_b [5.6044]
_cell_length_c [10.9202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Li8TiO6]
_chemical_formula_sum '[Li16 Ti2 O12]'
_cell_volume [297.0389]
_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 6 0.0000 0.3170 0.2682 1
Li Li1 6 0.0000 0.3955 0.6286 1
Li Li2 4 0.3333 0.6667 0.4070 1
Ti Ti3 2 0.0000 0.0000 0.4956 1
O O4 6 0.0000 0.3131 0.4491 1
O O5 4 0.3333 0.6667 0.2160 1
O O6 2 0.0000 0.0000 0.1663 1
] | 3.985 | 0.004 | 0.6168 | 0.0073 |
MP | Sr5ZrTi4O15 | data_[Sr15Zr3Ti12O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6459]
_cell_length_b [5.6459]
_cell_length_c [34.6555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr5ZrTi4O15]
_chemical_formula_sum '[Sr15 Zr3 Ti12 O45]'
_cell_volume [956.6694]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 6 0.0000 0.0000 0.1023 1
Sr Sr1 6 0.0000 0.0000 0.2977 1
Sr Sr2 3 -0.0000 -0.0000 0.5000 1
Zr Zr3 3 0.0000 0.0000 0.0000 1
Ti Ti4 6 0.0000 0.0000 0.1995 1
Ti Ti5 6 0.0000 0.0000 0.4020 1
O O6 18 0.0013 0.5006 0.8986 1
O O7 18 0.0105 0.5053 0.2977 1
O O8 9 0.0000 0.5000 0.5000 1
] | 1.947 | 0.017 | 0.4492 | 0.0232 |
MP | LaFeGe2O7 | data_[La4Fe4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4208]
_cell_length_b [6.7283]
_cell_length_c [13.2463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaFeGe2O7]
_chemical_formula_sum '[La4 Fe4 Ge8 O28]'
_cell_volume [587.7286]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2416 0.6467 0.4760 1
Fe Fe1 4 0.2130 0.6027 0.7319 1
Ge Ge2 4 0.2145 0.1574 0.4587 1
Ge Ge3 4 0.2977 0.0910 0.7192 1
O O4 4 0.0102 0.1673 0.9211 1
O O5 4 0.1561 0.1862 0.1868 1
O O6 4 0.2063 0.5467 0.8735 1
O O7 4 0.2210 0.6067 0.2789 1
O O8 4 0.2525 0.0049 0.5785 1
O O9 4 0.4091 0.1772 0.9830 1
O O10 4 0.4369 0.6263 0.6968 1
] | 2.761 | 0.012 | 0.5286 | 0.0176 |
MP | Dy2SeOF2 | data_[Dy12Se6O6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [13.4310]
_cell_length_b [13.4310]
_cell_length_c [3.7421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Dy2SeOF2]
_chemical_formula_sum '[Dy12 Se6 O6 F12]'
_cell_volume [584.6150]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 6 0.0552 0.7662 0.7500 1
Dy Dy1 6 0.1165 0.5144 0.7500 1
Se Se2 6 0.2064 0.7191 0.2500 1
O O3 6 0.0142 0.4266 0.2500 1
F F4 6 0.0667 0.3142 0.7500 1
F F5 6 0.1012 0.8940 0.2500 1
] | 2.85 | 0.0 | 0.5361 | 0.0 |
MP | LiTi2(PO4)3 | data_[Li2Ti4P6O24]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3899]
_cell_length_b [8.4039]
_cell_length_c [8.9765]
_cell_angle_alpha [62.1249]
_cell_angle_beta [62.1868]
_cell_angle_gamma [60.1324]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiTi2(PO4)3]
_chemical_formula_sum '[Li2 Ti4 P6 O24]'
_cell_volume [462.0578]
_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 0.3162 0.7395 0.8679 1
Li Li1 1 0.7435 0.0743 0.8721 1
Ti Ti2 1 0.1455 0.1506 0.5620 1
Ti Ti3 1 0.3425 0.3483 0.9448 1
Ti Ti4 1 0.6501 0.6400 0.0624 1
Ti Ti5 1 0.8574 0.8545 0.4283 1
P P6 1 0.0314 0.7529 0.7498 1
P P7 1 0.2491 0.5400 0.2458 1
P P8 1 0.4673 0.0289 0.7495 1
P P9 1 0.5361 0.9663 0.2463 1
P P10 1 0.7496 0.4654 0.7542 1
P P11 1 0.9648 0.2454 0.2527 1
O O12 1 0.0095 0.7923 0.5757 1
O O13 1 0.1021 0.7334 0.2737 1
O O14 1 0.1193 0.8892 0.7314 1
O O15 1 0.1639 0.2239 0.1053 1
O O16 1 0.1718 0.5429 0.8093 1
O O17 1 0.2061 0.3754 0.4155 1
O O18 1 0.2334 0.5273 0.0863 1
O O19 1 0.2701 0.1129 0.7195 1
O O20 1 0.3684 0.0038 0.4143 1
O O21 1 0.4563 0.5264 0.2011 1
O O22 1 0.4763 0.8328 0.8982 1
O O23 1 0.4861 0.1680 0.8050 1
O O24 1 0.5283 0.8182 0.1960 1
O O25 1 0.5288 0.1551 0.0864 1
O O26 1 0.5369 0.4852 0.8041 1
O O27 1 0.6299 0.0011 0.5783 1
O O28 1 0.7290 0.8885 0.2788 1
O O29 1 0.7772 0.4868 0.9021 1
O O30 1 0.7982 0.6202 0.5791 1
O O31 1 0.8236 0.4546 0.1971 1
O O32 1 0.8323 0.7935 0.8960 1
O O33 1 0.8836 0.2608 0.7348 1
O O34 1 0.8908 0.1003 0.2762 1
O O35 1 0.9905 0.2074 0.4272 1
] | 2.672 | 0.012 | 0.521 | 0.0176 |
MP | LiV(PO3)4 | data_[Li4V4P16O48]
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 [P2_1/c]
_cell_length_a [7.1470]
_cell_length_b [8.8791]
_cell_length_c [15.8640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiV(PO3)4]
_chemical_formula_sum '[Li4 V4 P16 O48]'
_cell_volume [910.2490]
_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 0.4070 0.0334 0.3801 1
V V1 4 0.1537 0.7494 0.1576 1
P P2 4 0.1817 0.5041 0.3235 1
P P3 4 0.1954 0.1692 0.5589 1
P P4 4 0.2143 0.7441 0.9587 1
P P5 4 0.4246 0.0760 0.1807 1
O O6 4 0.0190 0.1836 0.5969 1
O O7 4 0.0819 0.5997 0.2373 1
O O8 4 0.0892 0.1461 0.8243 1
O O9 4 0.0972 0.1623 0.4534 1
O O10 4 0.2004 0.5903 0.4151 1
O O11 4 0.2591 0.7233 0.5589 1
O O12 4 0.2758 0.5269 0.6977 1
O O13 4 0.3044 0.1658 0.0843 1
O O14 4 0.3311 0.0432 0.6109 1
O O15 4 0.3573 0.6436 0.9396 1
O O16 4 0.4198 0.0253 0.8442 1
O O17 4 0.4598 0.6877 0.2429 1
] | 2.534 | 0.066 | 0.5087 | 0.0675 |
MP | Sb4S5Cl2 | data_[Sb16S20Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.2072]
_cell_length_b [9.5652]
_cell_length_c [12.0596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sb4S5Cl2]
_chemical_formula_sum '[Sb16 S20 Cl8]'
_cell_volume [1292.7752]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 8 0.2215 0.5316 0.8423 1
Sb Sb1 4 0.0447 0.2500 0.9955 1
Sb Sb2 4 0.0600 0.7500 0.4550 1
S S3 8 0.0156 0.0580 0.8560 1
S S4 8 0.1890 0.5536 0.5174 1
S S5 4 0.1785 0.7500 0.9696 1
Cl Cl6 4 0.0158 0.2500 0.3457 1
Cl Cl7 4 0.2142 0.7500 0.2711 1
] | 1.943 | 0.006 | 0.4488 | 0.0101 |
MP | MgO | data_[Mg24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1341]
_cell_length_b [8.7250]
_cell_length_c [5.6796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgO]
_chemical_formula_sum '[Mg24 O24]'
_cell_volume [749.9573]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0663 0.1041 0.4246 1
Mg Mg1 8 0.1626 0.2214 0.9228 1
Mg Mg2 8 0.2214 0.3980 0.4232 1
O O3 8 0.0672 0.1078 0.0707 1
O O4 8 0.1598 0.2235 0.5729 1
O O5 8 0.2196 0.4011 0.0734 1
] | 3.304 | 0.166 | 0.5713 | 0.136 |
MP | Ca2Al2Sn2O9 | data_[Ca8Al8Sn8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [9.0995]
_cell_length_b [5.5615]
_cell_length_c [15.0861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ca2Al2Sn2O9]
_chemical_formula_sum '[Ca8 Al8 Sn8 O36]'
_cell_volume [763.4643]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0673 0.3623 0.1458 1
Al Al1 8 0.1567 0.1900 0.5284 1
Sn Sn2 8 0.1551 0.1339 0.8341 1
O O3 8 0.0144 0.2715 0.9264 1
O O4 8 0.1609 0.1924 0.4096 1
O O5 8 0.1672 0.4647 0.7718 1
O O6 8 0.2279 0.0804 0.0716 1
O O7 4 0.0000 0.0285 0.2500 1
] | 2.837 | 0.0 | 0.535 | 0.0 |
MP | MgBHO3 | data_[Mg8B8H8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.1757]
_cell_length_b [10.4928]
_cell_length_c [12.6883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgBHO3]
_chemical_formula_sum '[Mg8 B8 H8 O24]'
_cell_volume [420.6183]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2327 0.6376 0.0049 1
Mg Mg1 4 0.2930 0.0793 0.0882 1
B B2 4 0.2405 0.1680 0.8617 1
B B3 4 0.3726 0.0481 0.6930 1
H H4 4 0.1378 0.7435 0.3382 1
H H5 4 0.3167 0.1182 0.3067 1
O O6 4 0.2040 0.7053 0.4083 1
O O7 4 0.2225 0.0625 0.9239 1
O O8 4 0.2310 0.2085 0.3984 1
O O9 4 0.2685 0.1540 0.7515 1
O O10 4 0.2798 0.0438 0.5854 1
O O11 4 0.3985 0.0499 0.2537 1
] | 5.546 | 0.0 | 0.6992 | 0.0 |
MP | Cs2RbScF6 | data_[Cs8Rb4Sc4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.5190]
_cell_length_b [9.5190]
_cell_length_c [9.5190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbScF6]
_chemical_formula_sum '[Cs8 Rb4 Sc4 F24]'
_cell_volume [862.5420]
_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
Rb Rb1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2148 1
] | 6.655 | 0.0 | 0.7454 | 0.0 |
MP | Li7Bi2P7O24 | data_[Li14Bi4P14O48]
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/c]
_cell_length_a [16.1553]
_cell_length_b [5.2469]
_cell_length_c [12.1828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li7Bi2P7O24]
_chemical_formula_sum '[Li14 Bi4 P14 O48]'
_cell_volume [1027.9427]
_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 0.0328 0.2322 0.5233 1
Li Li1 4 0.1319 0.2203 0.8847 1
Li Li2 4 0.4235 0.1666 0.0590 1
Li Li3 2 0.5000 0.2881 0.7500 1
Bi Bi4 4 0.2767 0.3316 0.6915 1
P P5 4 0.1300 0.1353 0.1582 1
P P6 4 0.2775 0.3915 0.4478 1
P P7 4 0.3984 0.1809 0.3086 1
P P8 2 0.0000 0.4660 0.2500 1
O O9 4 0.0170 0.3931 0.8581 1
O O10 4 0.0735 0.1135 0.0499 1
O O11 4 0.0779 0.2798 0.2490 1
O O12 4 0.1481 0.1208 0.7171 1
O O13 4 0.2077 0.2903 0.1456 1
O O14 4 0.2147 0.2447 0.5111 1
O O15 4 0.2347 0.4034 0.8723 1
O O16 4 0.3113 0.1746 0.3675 1
O O17 4 0.3495 0.4952 0.5272 1
O O18 4 0.3799 0.0145 0.2037 1
O O19 4 0.4106 0.4629 0.2778 1
O O20 4 0.4641 0.0631 0.3900 1
] | 4.536 | 0.055 | 0.6488 | 0.0585 |
MP | ZrTlCuS3 | data_[Zr4Tl4Cu4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7411]
_cell_length_b [14.3972]
_cell_length_c [9.8259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrTlCuS3]
_chemical_formula_sum '[Zr4 Tl4 Cu4 S12]'
_cell_volume [529.2311]
_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
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
Tl Tl1 4 0.0000 0.2545 0.7500 1
Cu Cu2 4 0.0000 0.4643 0.2500 1
S S3 8 0.0000 0.3792 0.0524 1
S S4 4 0.0000 0.0625 0.2500 1
] | 0.612 | 0.0 | 0.2337 | 0.0 |
MP | CsGd2Cu3Se5 | data_[Cs4Gd8Cu12Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1654]
_cell_length_b [14.7463]
_cell_length_c [17.5689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsGd2Cu3Se5]
_chemical_formula_sum '[Cs4 Gd8 Cu12 Se20]'
_cell_volume [1079.1399]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.4389 0.7500 1
Gd Gd1 8 0.0000 0.3078 0.0913 1
Cu Cu2 8 0.0000 0.0836 0.0316 1
Cu Cu3 4 0.0000 0.1584 0.7500 1
Se Se4 8 0.0000 0.0602 0.6112 1
Se Se5 8 0.0000 0.3328 0.5698 1
Se Se6 4 0.0000 0.2635 0.2500 1
] | 0.894 | 0.0 | 0.2949 | 0.0 |
MP | In2(Se2O5)3 | data_[In8Se24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [11.5123]
_cell_length_b [13.5915]
_cell_length_c [10.0634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [In2(Se2O5)3]
_chemical_formula_sum '[In8 Se24 O60]'
_cell_volume [1518.2962]
_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
[
In In0 2 0.1388 0.2926 0.5774 1
In In1 2 0.1555 0.2043 0.0870 1
In In2 2 0.6668 0.4552 0.0167 1
In In3 2 0.6710 0.0464 0.5364 1
Se Se4 2 0.1804 0.4662 0.1863 1
Se Se5 2 0.1981 0.0449 0.6824 1
Se Se6 2 0.3549 0.2994 0.9150 1
Se Se7 2 0.3606 0.2275 0.4213 1
Se Se8 2 0.4566 0.4659 0.6888 1
Se Se9 2 0.4606 0.0439 0.1840 1
Se Se10 2 0.6170 0.2040 0.9169 1
Se Se11 2 0.6375 0.2867 0.4190 1
Se Se12 2 0.8796 0.4897 0.8423 1
Se Se13 2 0.8913 0.0144 0.3553 1
Se Se14 2 0.9220 0.2610 0.7766 1
Se Se15 2 0.9372 0.2347 0.2474 1
O O16 2 0.0219 0.2250 0.6893 1
O O17 2 0.0595 0.1654 0.2406 1
O O18 2 0.1135 0.4522 0.5600 1
O O19 2 0.1167 0.3609 0.1103 1
O O20 2 0.1675 0.0448 0.0590 1
O O21 2 0.2100 0.1427 0.5802 1
O O22 2 0.2629 0.3155 0.4464 1
O O23 2 0.2647 0.2056 0.9400 1
O O24 2 0.2722 0.3483 0.7627 1
O O25 2 0.3253 0.2130 0.2466 1
O O26 2 0.3312 0.4449 0.1525 1
O O27 2 0.3550 0.0182 0.7711 1
O O28 2 0.4569 0.2285 0.8348 1
O O29 2 0.4878 0.3163 0.4450 1
O O30 2 0.4917 0.4583 0.8649 1
O O31 2 0.5260 0.0599 0.6416 1
O O32 2 0.5565 0.0877 0.3320 1
O O33 2 0.5614 0.4522 0.1665 1
O O34 2 0.6080 0.1060 0.0194 1
O O35 2 0.6529 0.2937 0.0385 1
O O36 2 0.6921 0.2052 0.5496 1
O O37 2 0.7087 0.3899 0.4953 1
O O38 2 0.7637 0.4170 0.8637 1
O O39 2 0.7814 0.0545 0.7519 1
O O40 2 0.8291 0.4523 0.1877 1
O O41 2 0.8378 0.1379 0.2836 1
O O42 2 0.8474 0.0180 0.5035 1
O O43 2 0.9726 0.3921 0.7950 1
O O44 2 0.9793 0.2111 0.9365 1
O O45 2 0.9807 0.2937 0.4011 1
] | 3.538 | 0.0 | 0.5878 | 0.0 |
MP | ZrCoBi | data_[Zr4Co4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2369]
_cell_length_b [6.2369]
_cell_length_c [6.2369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrCoBi]
_chemical_formula_sum '[Zr4 Co4 Bi4]'
_cell_volume [242.6049]
_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
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
Co Co1 4 0.2500 0.2500 0.7500 1
Bi Bi2 4 0.0000 0.0000 0.5000 1
] | 0.977 | 0.0 | 0.3107 | 0.0 |
MP | KNdTe2 | data_[K3Nd3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6237]
_cell_length_b [4.6237]
_cell_length_c [24.8102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KNdTe2]
_chemical_formula_sum '[K3 Nd3 Te6]'
_cell_volume [459.3395]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 -0.0000 -0.0000 0.5000 1
Nd Nd1 3 0.0000 0.0000 0.0000 1
Te Te2 6 0.0000 0.0000 0.2619 1
] | 1.265 | 0.0 | 0.3593 | 0.0 |
MP | V3O5F | data_[V3O5F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9987]
_cell_length_b [5.1301]
_cell_length_c [5.4471]
_cell_angle_alpha [92.9637]
_cell_angle_beta [114.5675]
_cell_angle_gamma [118.7165]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V3O5F]
_chemical_formula_sum '[V3 O5 F1]'
_cell_volume [105.7320]
_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
[
V V0 1 0.3239 0.6527 0.9437 1
V V1 1 0.6571 0.3101 0.0225 1
V V2 1 0.7267 0.8664 0.5547 1
O O3 1 0.1922 0.9309 0.7824 1
O O4 1 0.5116 0.5823 0.7582 1
O O5 1 0.5484 0.4876 0.2337 1
O O6 1 0.7332 0.0479 0.2366 1
O O7 1 0.8527 0.2656 0.7978 1
F F8 1 0.1787 0.7027 0.2584 1
] | 0.937 | 0.098 | 0.3032 | 0.0914 |
MP | ICl | data_[I8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3442]
_cell_length_b [8.4855]
_cell_length_c [8.9051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ICl]
_chemical_formula_sum '[I8 Cl8]'
_cell_volume [704.1214]
_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
[
I I0 4 0.2004 0.0241 0.1321 1
I I1 4 0.4863 0.1175 0.2544 1
Cl Cl2 4 0.1135 0.2078 0.6087 1
Cl Cl3 4 0.2648 0.7048 0.1353 1
] | 1.497 | 0.006 | 0.3932 | 0.0101 |
MP | K3Nb3Si2O13 | data_[K6Nb6Si4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [9.2466]
_cell_length_b [9.2466]
_cell_length_c [7.9665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [K3Nb3Si2O13]
_chemical_formula_sum '[K6 Nb6 Si4 O26]'
_cell_volume [589.8726]
_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 6 0.0323 0.4161 0.2500 1
Nb Nb1 6 0.0000 0.7618 0.0000 1
Si Si2 4 0.3333 0.6667 0.9553 1
O O3 12 0.1809 0.6926 0.0197 1
O O4 6 0.0000 0.1752 0.0000 1
O O5 6 0.0112 0.7543 0.7500 1
O O6 2 0.3333 0.6667 0.7500 1
] | 2.143 | 0.0 | 0.4705 | 0.0 |
MP | Sr2V2O7 | data_[Sr16V16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [7.1909]
_cell_length_b [7.1909]
_cell_length_c [26.0683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [Sr2V2O7]
_chemical_formula_sum '[Sr16 V16 O56]'
_cell_volume [1347.9600]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0631 0.3148 0.2540 1
Sr Sr1 4 0.0866 0.7833 0.1421 1
Sr Sr2 4 0.1637 0.5085 0.9022 1
Sr Sr3 4 0.2753 0.6942 0.5008 1
V V4 4 0.0325 0.6954 0.6279 1
V V5 4 0.1733 0.2259 0.5164 1
V V6 4 0.2317 0.3951 0.0291 1
V V7 4 0.2978 0.5664 0.3663 1
O O8 4 0.0155 0.8609 0.0483 1
O O9 4 0.0470 0.6956 0.2407 1
O O10 4 0.0923 0.2639 0.9902 1
O O11 4 0.0954 0.4660 0.0858 1
O O12 4 0.1105 0.3640 0.4660 1
O O13 4 0.1139 0.5590 0.6763 1
O O14 4 0.1168 0.1441 0.1561 1
O O15 4 0.1339 0.3995 0.3489 1
O O16 4 0.1865 0.7244 0.4054 1
O O17 4 0.2046 0.2144 0.8462 1
O O18 4 0.2491 0.5877 0.7965 1
O O19 4 0.3114 0.5799 0.9941 1
O O20 4 0.3125 0.3781 0.5578 1
O O21 4 0.4585 0.5257 0.1469 1
] | 3.452 | 0.0 | 0.5818 | 0.0 |
MP | BeI2 | data_[Be4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.5054]
_cell_length_b [12.1736]
_cell_length_c [6.1433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [BeI2]
_chemical_formula_sum '[Be4 I8]'
_cell_volume [486.5139]
_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 0.2500 1
I I1 8 0.2050 0.1094 0.0000 1
] | 4.072 | 0.007 | 0.6221 | 0.0115 |
MP | P2WO8 | data_[P8W4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9914]
_cell_length_b [12.9885]
_cell_length_c [11.4825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0544]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2WO8]
_chemical_formula_sum '[P8 W4 O32]'
_cell_volume [699.2906]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.3074 0.5870 0.6162 1
P P1 4 0.4062 0.2493 0.2065 1
W W2 4 0.0941 0.5730 0.2876 1
O O3 4 0.0753 0.5542 0.1371 1
O O4 4 0.1264 0.5946 0.4815 1
O O5 4 0.1402 0.5496 0.7001 1
O O6 4 0.2370 0.1765 0.6146 1
O O7 4 0.2392 0.1618 0.2479 1
O O8 4 0.3507 0.6918 0.3252 1
O O9 4 0.4174 0.6999 0.6586 1
O O10 4 0.4327 0.0162 0.8625 1
] | 3.003 | 0.007 | 0.5485 | 0.0115 |
MP | NiSeO3 | data_[Ni32Se32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.7340]
_cell_length_b [9.9464]
_cell_length_c [14.9282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiSeO3]
_chemical_formula_sum '[Ni32 Se32 O96]'
_cell_volume [2186.4175]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 8 0.0693 0.1160 0.0339 1
Ni Ni1 8 0.2244 0.0928 0.2418 1
Ni Ni2 8 0.2338 0.3562 0.4170 1
Ni Ni3 8 0.2399 0.1359 0.9103 1
Se Se4 8 0.0850 0.1159 0.3640 1
Se Se5 8 0.0952 0.3827 0.1815 1
Se Se6 8 0.1141 0.1807 0.6495 1
Se Se7 8 0.1235 0.3676 0.8965 1
O O8 8 0.0299 0.0138 0.4212 1
O O9 8 0.0342 0.2397 0.5473 1
O O10 8 0.1121 0.2118 0.1663 1
O O11 8 0.1143 0.3986 0.3011 1
O O12 8 0.1468 0.0008 0.8248 1
O O13 8 0.1575 0.2337 0.9817 1
O O14 8 0.1635 0.0281 0.6190 1
O O15 8 0.1684 0.1973 0.4549 1
O O16 8 0.1899 0.4850 0.9764 1
O O17 8 0.1899 0.3125 0.8320 1
O O18 8 0.1965 0.4425 0.1763 1
O O19 8 0.2095 0.2731 0.6535 1
] | 3.075 | 0.066 | 0.5541 | 0.0675 |
MP | HCNO | data_[H12C12N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8282]
_cell_length_b [6.8078]
_cell_length_c [8.5011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HCNO]
_chemical_formula_sum '[H12 C12 N12 O12]'
_cell_volume [533.8151]
_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
[
H H0 8 0.1800 0.3645 0.2635 1
H H1 4 0.0000 0.1117 0.7500 1
C C2 8 0.1069 0.3569 0.7575 1
C C3 4 0.0000 0.3303 0.2500 1
N N4 8 0.1021 0.4400 0.2583 1
N N5 4 0.0000 0.2635 0.7500 1
O O6 8 0.1993 0.2668 0.7623 1
O O7 4 0.0000 0.1498 0.2500 1
] | 4.485 | 0.008 | 0.646 | 0.0128 |
MP | Na3CrO6 | data_[Na6Cr2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.1104]
_cell_length_b [14.3253]
_cell_length_c [32.4892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Na3CrO6]
_chemical_formula_sum '[Na6 Cr2 O12]'
_cell_volume [3774.7342]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2500 0.2500 0.0000 1
Na Na1 2 0.0000 0.0000 0.5000 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0925 0.1279 0.0000 1
O O4 4 0.0000 0.0000 0.2302 1
] | 0.082 | 1.567 | 0.0553 | 0.5809 |
MP | Cs2BaCl4 | data_[Cs8Ba4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.8967]
_cell_length_b [9.8967]
_cell_length_c [10.2930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Cs2BaCl4]
_chemical_formula_sum '[Cs8 Ba4 Cl16]'
_cell_volume [1008.1432]
_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 0.1073 0.2500 0.6250 1
Ba Ba1 4 0.0000 0.0000 0.0000 1
Cl Cl2 16 0.0667 0.1886 0.2835 1
] | 4.933 | 0.044 | 0.6698 | 0.0492 |
MP | VCo5AsO10 | data_[V8Co40As8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.3437]
_cell_length_b [6.1590]
_cell_length_c [14.7317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0739]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [VCo5AsO10]
_chemical_formula_sum '[V8 Co40 As8 O80]'
_cell_volume [1533.9491]
_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
[
V V0 4 0.0088 0.5000 0.8743 1
V V1 4 0.0999 0.5000 0.5267 1
Co Co2 8 0.0424 0.2515 0.6914 1
Co Co3 8 0.1410 0.2518 0.0981 1
Co Co4 4 0.0934 0.0000 0.8971 1
Co Co5 4 0.1121 0.0000 0.5362 1
Co Co6 4 0.1914 0.5000 0.2985 1
Co Co7 4 0.2055 0.5000 0.7940 1
Co Co8 4 0.2500 0.2500 0.0000 1
Co Co9 4 0.2500 0.2500 0.5000 1
As As10 4 0.1064 0.0000 0.2767 1
As As11 4 0.2012 0.0000 0.7977 1
O O12 8 0.0523 0.2639 0.4564 1
O O13 8 0.0563 0.2678 0.9450 1
O O14 8 0.1502 0.2333 0.3439 1
O O15 8 0.1546 0.2172 0.8411 1
O O16 8 0.2484 0.2872 0.2358 1
O O17 4 0.0071 0.0000 0.2549 1
O O18 4 0.0111 0.5000 0.7572 1
O O19 4 0.0905 0.5000 0.1454 1
O O20 4 0.1016 0.5000 0.6513 1
O O21 4 0.1022 0.0000 0.1563 1
O O22 4 0.1065 0.0000 0.6684 1
O O23 4 0.1934 0.5000 0.5441 1
O O24 4 0.1955 0.0000 0.0515 1
O O25 4 0.2112 0.5000 0.0624 1
O O26 4 0.2153 0.0000 0.5526 1
] | 1.317 | 0.001 | 0.3673 | 0.0024 |
MP | LiMnSiO4 | data_[Li4Mn4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.8114]
_cell_length_b [6.0273]
_cell_length_c [10.0436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiMnSiO4]
_chemical_formula_sum '[Li4 Mn4 Si4 O16]'
_cell_volume [291.2597]
_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 0.0008 0.2652 0.2471 1
Mn Mn1 4 0.0198 0.4974 0.9759 1
Si Si2 4 0.0655 0.9804 0.8430 1
O O3 4 0.1848 0.9844 0.6891 1
O O4 4 0.2184 0.7596 0.9107 1
O O5 4 0.2274 0.5114 0.1461 1
O O6 4 0.2306 0.1856 0.9212 1
] | 1.212 | 0.025 | 0.351 | 0.0315 |
MP | MgHg3(Cl4O3)2 | data_[Mg1Hg3Cl8O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3509]
_cell_length_b [8.2594]
_cell_length_c [8.9802]
_cell_angle_alpha [79.5466]
_cell_angle_beta [87.5001]
_cell_angle_gamma [80.9660]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgHg3(Cl4O3)2]
_chemical_formula_sum '[Mg1 Hg3 Cl8 O6]'
_cell_volume [457.4307]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.5000 0.0000 0.5000 1
Hg Hg1 2 0.2527 0.4306 0.1409 1
Hg Hg2 1 0.0000 0.0000 0.0000 1
Cl Cl3 2 0.0145 0.8604 0.6602 1
Cl Cl4 2 0.2037 0.3746 0.8981 1
Cl Cl5 2 0.3159 0.4783 0.3821 1
Cl Cl6 2 0.3164 0.8189 0.0143 1
O O7 2 0.2596 0.2019 0.5301 1
O O8 2 0.2695 0.8602 0.6269 1
O O9 2 0.2829 0.0804 0.3233 1
] | 0.565 | 0.687 | 0.222 | 0.3625 |
MP | BaP2PdO7 | data_[Ba4P8Pd4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.0193]
_cell_length_b [6.2711]
_cell_length_c [7.6139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaP2PdO7]
_chemical_formula_sum '[Ba4 P8 Pd4 O28]'
_cell_volume [669.3828]
_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 0.2392 0.2500 0.7469 1
P P1 4 0.0848 0.7500 0.6825 1
P P2 4 0.1187 0.2500 0.2778 1
Pd Pd3 4 0.0000 0.0000 0.0000 1
O O4 8 0.0920 0.5428 0.7946 1
O O5 8 0.1157 0.0448 0.1624 1
O O6 4 0.0231 0.2500 0.3990 1
O O7 4 0.1565 0.7500 0.5365 1
O O8 4 0.2043 0.2500 0.3973 1
] | 0.716 | 0.0 | 0.2579 | 0.0 |
MP | RbTiAsO5 | data_[Rb8Ti8As8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.4817]
_cell_length_b [6.7916]
_cell_length_c [10.9130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [RbTiAsO5]
_chemical_formula_sum '[Rb8 Ti8 As8 O40]'
_cell_volume [999.2216]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1099 0.6942 0.9041 1
Rb Rb1 4 0.1181 0.2821 0.1533 1
Ti Ti2 4 0.1283 0.0050 0.4756 1
Ti Ti3 4 0.2478 0.2657 0.7261 1
As As4 4 0.0003 0.8314 0.2196 1
As As5 4 0.1793 0.5067 0.4674 1
O O6 4 0.0112 0.0355 0.5854 1
O O7 4 0.0134 0.9946 0.3364 1
O O8 4 0.1013 0.3206 0.7427 1
O O9 4 0.1047 0.6881 0.1968 1
O O10 4 0.1069 0.7074 0.5005 1
O O11 4 0.1092 0.3041 0.4303 1
O O12 4 0.2172 0.9465 0.3404 1
O O13 4 0.2177 0.0631 0.5886 1
O O14 4 0.2420 0.0435 0.8436 1
O O15 4 0.2427 0.9622 0.0894 1
] | 3.077 | 0.0 | 0.5543 | 0.0 |
MP | AlF3 | data_[Al2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.4592]
_cell_length_b [4.8223]
_cell_length_c [5.4506]
_cell_angle_alpha [73.2619]
_cell_angle_beta [71.6586]
_cell_angle_gamma [69.0690]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlF3]
_chemical_formula_sum '[Al2 F6]'
_cell_volume [79.0131]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.2858 0.4937 0.5050 1
Al Al1 1 0.3000 0.8712 0.9944 1
F F2 1 0.1078 0.8844 0.3468 1
F F3 1 0.1974 0.2827 0.8334 1
F F4 1 0.4577 0.4633 0.1567 1
F F5 1 0.4686 0.7750 0.6883 1
F F6 1 0.7809 0.9023 0.0045 1
F F7 1 0.8474 0.3704 0.4839 1
] | 6.777 | 0.272 | 0.75 | 0.1948 |
MP | Li2FeSiO4 | data_[Li8Fe4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1323]
_cell_length_b [11.0373]
_cell_length_c [6.2324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2FeSiO4]
_chemical_formula_sum '[Li8 Fe4 Si4 O16]'
_cell_volume [352.9536]
_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 0.0482 0.9268 0.0110 1
Li Li1 2 0.0579 0.1567 0.2517 1
Li Li2 2 0.4417 0.8394 0.2568 1
Li Li3 2 0.4537 0.0699 0.4985 1
Fe Fe4 2 0.0513 0.1667 0.7531 1
Fe Fe5 2 0.4489 0.8308 0.7564 1
Si Si6 2 0.0561 0.4091 0.4933 1
Si Si7 2 0.4427 0.5874 0.9971 1
O O8 2 0.0405 0.8328 0.7234 1
O O9 2 0.0454 0.8406 0.2868 1
O O10 2 0.0618 0.0478 0.5064 1
O O11 2 0.1200 0.5842 0.9952 1
O O12 2 0.3786 0.4123 0.4969 1
O O13 2 0.4399 0.9487 0.0028 1
O O14 2 0.4557 0.1558 0.2229 1
O O15 2 0.4609 0.1641 0.7856 1
] | 3.138 | 0.007 | 0.5589 | 0.0115 |
MP | Mg3B2P2(H9O10)2 | data_[Mg3B2P2H18O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3648]
_cell_length_b [6.3677]
_cell_length_c [9.9083]
_cell_angle_alpha [84.0637]
_cell_angle_beta [85.1921]
_cell_angle_gamma [73.2763]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg3B2P2(H9O10)2]
_chemical_formula_sum '[Mg3 B2 P2 H18 O20]'
_cell_volume [381.9142]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.3169 0.3422 0.3321 1
Mg Mg1 1 0.0000 0.0000 0.0000 1
B B2 2 0.2272 0.8788 0.2879 1
P P3 2 0.1430 0.7566 0.7215 1
H H4 2 0.1307 0.3496 0.8523 1
H H5 2 0.1570 0.1595 0.5667 1
H H6 2 0.1689 0.3898 0.6001 1
H H7 2 0.2974 0.6944 0.1232 1
H H8 2 0.3102 0.6821 0.4621 1
H H9 2 0.3186 0.3442 0.0548 1
H H10 2 0.3318 0.1382 0.8624 1
H H11 2 0.4451 0.6616 0.8927 1
H H12 2 0.4956 0.0897 0.6341 1
O O13 2 0.0025 0.0112 0.3372 1
O O14 2 0.0181 0.5821 0.7124 1
O O15 2 0.1844 0.7726 0.8714 1
O O16 2 0.2057 0.2239 0.9162 1
O O17 2 0.2240 0.8490 0.1423 1
O O18 2 0.2459 0.2650 0.5442 1
O O19 2 0.2768 0.6668 0.3676 1
O O20 2 0.3560 0.7085 0.6314 1
O O21 2 0.3870 0.0024 0.3086 1
O O22 2 0.3900 0.4029 0.1212 1
] | 5.223 | 0.009 | 0.6841 | 0.014 |
MP | Li3V2P4(HO8)2 | data_[Li6V4P8H4O32]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.9036]
_cell_length_b [9.3983]
_cell_length_c [9.4577]
_cell_angle_alpha [117.7182]
_cell_angle_beta [101.3388]
_cell_angle_gamma [101.3564]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3V2P4(HO8)2]
_chemical_formula_sum '[Li6 V4 P8 H4 O32]'
_cell_volume [575.1334]
_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 0.1514 0.2071 0.3368 1
Li Li1 1 0.3435 0.9136 0.5502 1
Li Li2 1 0.3450 0.4117 0.0455 1
Li Li3 1 0.6563 0.5964 0.9589 1
Li Li4 1 0.6589 0.0949 0.4591 1
Li Li5 1 0.8448 0.7883 0.6570 1
V V6 1 0.4974 0.7506 0.7518 1
V V7 1 0.5108 0.2502 0.2474 1
V V8 1 0.9956 0.4957 0.9963 1
V V9 1 0.9981 0.9995 0.5001 1
P P10 1 0.2353 0.5091 0.3536 1
P P11 1 0.2387 0.0092 0.8578 1
P P12 1 0.2607 0.3952 0.7389 1
P P13 1 0.2610 0.8914 0.2380 1
P P14 1 0.7316 0.6048 0.2575 1
P P15 1 0.7322 0.1075 0.7558 1
P P16 1 0.7694 0.9935 0.1454 1
P P17 1 0.7727 0.4929 0.6425 1
H H18 1 0.0121 0.4939 0.4859 1
H H19 1 0.0134 0.9950 0.9830 1
H H20 1 0.4851 0.2669 0.7575 1
H H21 1 0.4883 0.7659 0.2538 1
O O22 1 0.0498 0.9408 0.8733 1
O O23 1 0.0595 0.4312 0.3777 1
O O24 1 0.1436 0.7270 0.0674 1
O O25 1 0.1503 0.2364 0.5621 1
O O26 1 0.1576 0.4094 0.8659 1
O O27 1 0.1642 0.9144 0.3690 1
O O28 1 0.1856 0.5108 0.1873 1
O O29 1 0.1911 0.0147 0.6952 1
O O30 1 0.3114 0.0548 0.2317 1
O O31 1 0.3163 0.5546 0.7318 1
O O32 1 0.3464 0.3823 0.3315 1
O O33 1 0.3502 0.8918 0.8448 1
O O34 1 0.3506 0.6879 0.5064 1
O O35 1 0.3513 0.1898 0.0176 1
O O36 1 0.4444 0.3750 0.8193 1
O O37 1 0.4484 0.8752 0.3130 1
O O38 1 0.5517 0.1284 0.6872 1
O O39 1 0.5535 0.6258 0.1820 1
O O40 1 0.6452 0.3121 0.4860 1
O O41 1 0.6454 0.1136 0.1639 1
O O42 1 0.6502 0.8161 0.9915 1
O O43 1 0.6623 0.6169 0.6652 1
O O44 1 0.6812 0.4441 0.2695 1
O O45 1 0.6937 0.9478 0.7684 1
O O46 1 0.8073 0.9936 0.3116 1
O O47 1 0.8132 0.4834 0.8069 1
O O48 1 0.8374 0.0896 0.6304 1
O O49 1 0.8406 0.5868 0.1328 1
O O50 1 0.8500 0.7607 0.4359 1
O O51 1 0.8567 0.2733 0.9294 1
O O52 1 0.9464 0.5606 0.6154 1
O O53 1 0.9478 0.0649 0.1268 1
] | 0.833 | 0.069 | 0.2828 | 0.0698 |
MP | AgF3 | data_[Ag6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_122]
_cell_length_a [5.1955]
_cell_length_b [5.1955]
_cell_length_c [15.4298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [178]
_chemical_formula_structural [AgF3]
_chemical_formula_sum '[Ag6 F18]'
_cell_volume [360.7054]
_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
[
Ag Ag0 6 0.2909 0.7091 0.9167 1
F F1 12 0.1074 0.4445 0.6643 1
F F2 6 0.0000 0.2573 0.3333 1
] | 0.208 | 0.0 | 0.1113 | 0.0 |
MP | YTa3O9 | data_[Y2Ta6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3176]
_cell_length_b [7.5444]
_cell_length_c [8.3182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [YTa3O9]
_chemical_formula_sum '[Y2 Ta6 O18]'
_cell_volume [333.3587]
_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
[
Y Y0 2 0.0368 0.2500 0.4353 1
Ta Ta1 4 0.4698 0.0061 0.6955 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1490 0.5637 0.7849 1
O O4 4 0.2577 0.5413 0.4680 1
O O5 4 0.3246 0.5503 0.1215 1
O O6 2 0.0907 0.2500 0.9788 1
O O7 2 0.3406 0.2500 0.6561 1
O O8 2 0.4232 0.2500 0.3157 1
] | 3.327 | 0.006 | 0.573 | 0.0101 |
MP | Cs2NaIrF6 | data_[Cs8Na4Ir4F24]
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
Ir 2.2000 1.3500 0.7650
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9142]
_cell_length_b [8.9142]
_cell_length_c [8.9142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaIrF6]
_chemical_formula_sum '[Cs8 Na4 Ir4 F24]'
_cell_volume [708.3468]
_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
Ir Ir2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2306 1
] | 2.261 | 0.01 | 0.4826 | 0.0152 |
MP | Cs2Pb2O3 | data_[Cs8Pb8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [9.2912]
_cell_length_b [9.2912]
_cell_length_c [9.2912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Cs2Pb2O3]
_chemical_formula_sum '[Cs8 Pb8 O12]'
_cell_volume [802.0836]
_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 0.2445 0.2445 0.2445 1
Pb Pb1 8 0.0133 0.0133 0.0133 1
O O2 12 0.0000 0.2500 0.9873 1
] | 2.076 | 0.0 | 0.4634 | 0.0 |
MP | Cs3La(MoO4)3 | data_[Cs12La4Mo12O48]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5754]
_cell_length_b [6.5672]
_cell_length_c [26.5754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3La(MoO4)3]
_chemical_formula_sum '[Cs12 La4 Mo12 O48]'
_cell_volume [1671.1729]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0251 0.2500 0.5921 1
Cs Cs1 4 0.1033 0.2500 0.1797 1
Cs Cs2 4 0.1881 0.2500 0.7588 1
La La3 4 0.1829 0.7500 0.9589 1
Mo Mo4 4 0.0204 0.7500 0.1002 1
Mo Mo5 4 0.1148 0.2500 0.3252 1
Mo Mo6 4 0.2453 0.7500 0.5246 1
O O7 8 0.0219 0.0249 0.3066 1
O O8 8 0.0847 0.0230 0.9050 1
O O9 8 0.1759 0.5285 0.4927 1
O O10 4 0.0672 0.2500 0.0183 1
O O11 4 0.0964 0.7500 0.1617 1
O O12 4 0.1456 0.2500 0.3930 1
O O13 4 0.1588 0.7500 0.0547 1
O O14 4 0.1988 0.7500 0.5889 1
O O15 4 0.2217 0.7500 0.7921 1
] | 3.728 | 0.0 | 0.6005 | 0.0 |
MP | VNi3Sb2(PO4)6 | data_[V3Ni9Sb6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6560]
_cell_length_b [8.6560]
_cell_length_c [21.8090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [VNi3Sb2(PO4)6]
_chemical_formula_sum '[V3 Ni9 Sb6 P18 O72]'
_cell_volume [1415.1483]
_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 0.8569 1
Ni Ni1 3 0.0000 0.0000 0.1526 1
Ni Ni2 3 0.0000 0.0000 0.3527 1
Ni Ni3 3 0.0000 0.0000 0.6464 1
Sb Sb4 3 0.0000 0.0000 0.0189 1
Sb Sb5 3 0.0000 0.0000 0.5045 1
P P6 9 0.0412 0.6679 0.9136 1
P P7 9 0.0480 0.3794 0.4169 1
O O8 9 0.0010 0.2025 0.6903 1
O O9 9 0.0079 0.8331 0.9096 1
O O10 9 0.0080 0.1859 0.8080 1
O O11 9 0.0131 0.8054 0.1888 1
O O12 9 0.0301 0.1915 0.4256 1
O O13 9 0.1353 0.6899 0.9743 1
O O14 9 0.1653 0.6764 0.2452 1
O O15 9 0.1673 0.4816 0.7503 1
] | 0.013 | 0.096 | 0.013 | 0.09 |
MP | Co5Te3O16 | data_[Co10Te6O32]
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 [Cm]
_cell_length_a [10.3015]
_cell_length_b [5.9758]
_cell_length_c [8.9547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Co5Te3O16]
_chemical_formula_sum '[Co10 Te6 O32]'
_cell_volume [551.1836]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.4149 0.2458 0.7146 1
Co Co1 2 0.1827 0.5000 0.5065 1
Co Co2 2 0.3298 0.5000 0.2038 1
Co Co3 2 0.3482 0.0000 0.9725 1
Te Te4 4 0.0810 0.2528 0.2107 1
Te Te5 2 0.1637 0.0000 0.7114 1
O O6 4 0.0803 0.2462 0.6061 1
O O7 4 0.2319 0.2754 0.3341 1
O O8 4 0.2682 0.2132 0.8441 1
O O9 4 0.4221 0.2471 0.0977 1
O O10 2 0.0051 0.0000 0.3243 1
O O11 2 0.0122 0.5000 0.3388 1
O O12 2 0.1530 0.5000 0.0851 1
O O13 2 0.1634 0.0000 0.0956 1
O O14 2 0.3326 0.0000 0.6036 1
O O15 2 0.3363 0.5000 0.6108 1
O O16 2 0.4774 0.0000 0.8316 1
O O17 2 0.4983 0.5000 0.8187 1
] | 0.326 | 0.171 | 0.1534 | 0.139 |
MP | LiSi6Bi9O26 | data_[Li2Si12Bi18O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [9.7182]
_cell_length_b [9.7182]
_cell_length_c [14.1493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [LiSi6Bi9O26]
_chemical_formula_sum '[Li2 Si12 Bi18 O52]'
_cell_volume [1157.2773]
_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 0.3333 0.6667 0.2422 1
Si Si1 6 0.0246 0.6242 0.8744 1
Si Si2 6 0.0295 0.6278 0.3724 1
Bi Bi3 6 0.0109 0.2413 0.8740 1
Bi Bi4 6 0.0121 0.2410 0.3732 1
Bi Bi5 2 0.3333 0.6667 0.0197 1
Bi Bi6 2 0.3333 0.6667 0.4865 1
Bi Bi7 2 0.3333 0.6667 0.7447 1
O O8 6 0.0795 0.7593 0.2860 1
O O9 6 0.0898 0.7484 0.9655 1
O O10 6 0.0900 0.7505 0.7841 1
O O11 6 0.0959 0.7491 0.4654 1
O O12 6 0.1215 0.5257 0.8719 1
O O13 6 0.1323 0.5347 0.3709 1
O O14 6 0.1618 0.4976 0.6263 1
O O15 6 0.1685 0.4930 0.1279 1
O O16 2 0.0000 0.0000 0.1269 1
O O17 2 0.0000 0.0000 0.3778 1
] | 3.119 | 0.029 | 0.5575 | 0.0354 |
MP | USeO6 | data_[U4Se4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
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 [6.9805]
_cell_length_b [5.7406]
_cell_length_c [13.4938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [USeO6]
_chemical_formula_sum '[U4 Se4 O24]'
_cell_volume [523.9261]
_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 0.3368 0.2111 0.1497 1
Se Se1 4 0.2023 0.5497 0.8872 1
O O2 4 0.0179 0.1431 0.6033 1
O O3 4 0.1755 0.1048 0.2798 1
O O4 4 0.2673 0.5642 0.5890 1
O O5 4 0.2990 0.1224 0.4861 1
O O6 4 0.3475 0.7177 0.3862 1
O O7 4 0.4293 0.0179 0.7202 1
] | 2.019 | 0.0 | 0.4572 | 0.0 |
MP | K5Na3Ta8O24 | data_[K5Na3Ta8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.0309]
_cell_length_b [8.0309]
_cell_length_c [8.0297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [K5Na3Ta8O24]
_chemical_formula_sum '[K5 Na3 Ta8 O24]'
_cell_volume [517.8829]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.0000 1
K K1 1 0.0000 0.0000 0.0000 1
K K2 1 0.5000 0.5000 0.0000 1
K K3 1 0.5000 0.5000 0.5000 1
Na Na4 2 0.0000 0.5000 0.5000 1
Na Na5 1 0.0000 0.0000 0.5000 1
Ta Ta6 8 0.2496 0.2496 0.2511 1
O O7 8 0.0000 0.2499 0.2521 1
O O8 8 0.2490 0.5000 0.2513 1
O O9 4 0.2490 0.2490 0.5000 1
O O10 4 0.2499 0.2499 0.0000 1
] | 2.151 | 0.006 | 0.4714 | 0.0101 |
MP | Li2Fe2(MoO4)3 | data_[Li8Fe8Mo12O48]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.2103]
_cell_length_b [9.6691]
_cell_length_c [9.4810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2Fe2(MoO4)3]
_chemical_formula_sum '[Li8 Fe8 Mo12 O48]'
_cell_volume [1211.0308]
_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 0.1899 0.2773 0.2337 1
Fe Fe1 8 0.1220 0.2462 0.5348 1
Mo Mo2 8 0.1430 0.4028 0.8976 1
Mo Mo3 4 0.0000 0.0370 0.2500 1
O O4 8 0.0154 0.3589 0.9321 1
O O5 8 0.0638 0.0689 0.6245 1
O O6 8 0.0932 0.1477 0.3328 1
O O7 8 0.1616 0.4109 0.3926 1
O O8 8 0.1798 0.3290 0.7309 1
O O9 8 0.2200 0.3287 0.0355 1
] | 2.656 | 0.0 | 0.5196 | 0.0 |
MP | Na2TbCuCl6 | data_[Na8Tb4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2773]
_cell_length_b [10.2773]
_cell_length_c [10.2773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2TbCuCl6]
_chemical_formula_sum '[Na8 Tb4 Cu4 Cl24]'
_cell_volume [1085.5169]
_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 8 0.2500 0.2500 0.2500 1
Tb Tb1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2559 1
] | 1.643 | 0.157 | 0.4126 | 0.1305 |
MP | Na3Be3B3P6O25 | data_[Na12Be12B12P24O100]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [12.5651]
_cell_length_b [12.5651]
_cell_length_c [12.5651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [Na3Be3B3P6O25]
_chemical_formula_sum '[Na12 Be12 B12 P24 O100]'
_cell_volume [1983.7774]
_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 8 0.0910 0.9090 0.4090 1
Na Na1 4 0.1250 0.3750 0.6250 1
Be Be2 12 0.0652 0.8750 0.6848 1
B B3 12 0.1139 0.1250 0.8639 1
P P4 24 0.0874 0.3946 0.3384 1
O O5 24 0.0002 0.6056 0.6207 1
O O6 24 0.0194 0.1229 0.3862 1
O O7 24 0.0352 0.8994 0.1822 1
O O8 24 0.0617 0.3654 0.8270 1
O O9 4 0.1250 0.6250 0.8750 1
] | 1.01 | 0.077 | 0.3167 | 0.076 |
MP | Li3Bi2(PO4)3 | data_[Li24Bi16P24O96]
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 [C2/c]
_cell_length_a [17.6601]
_cell_length_b [8.1123]
_cell_length_c [17.3878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Bi2(PO4)3]
_chemical_formula_sum '[Li24 Bi16 P24 O96]'
_cell_volume [2180.7033]
_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 0.1357 0.6322 0.6455 1
Li Li1 8 0.1788 0.0463 0.0509 1
Li Li2 4 0.0000 0.4654 0.7500 1
Li Li3 4 0.2500 0.2500 0.5000 1
Bi Bi4 8 0.0396 0.2416 0.5300 1
Bi Bi5 8 0.1592 0.0918 0.8353 1
P P6 8 0.0020 0.0612 0.3631 1
P P7 8 0.1421 0.4714 0.9610 1
P P8 8 0.2120 0.2804 0.6888 1
O O9 8 0.0486 0.2107 0.1314 1
O O10 8 0.0540 0.0061 0.9619 1
O O11 8 0.0561 0.0863 0.6902 1
O O12 8 0.0698 0.1057 0.3352 1
O O13 8 0.0939 0.4151 0.8644 1
O O14 8 0.1154 0.6346 0.5191 1
O O15 8 0.1266 0.3422 0.4734 1
O O16 8 0.1340 0.3974 0.6638 1
O O17 8 0.1767 0.1321 0.6230 1
O O18 8 0.2150 0.1384 0.3231 1
O O19 8 0.2434 0.4627 0.9979 1
O O20 8 0.2493 0.7814 0.2847 1
] | 3.544 | 0.09 | 0.5882 | 0.0857 |
MP | WN18 | data_[W2N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [9.5166]
_cell_length_b [9.5166]
_cell_length_c [7.3153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [WN18]
_chemical_formula_sum '[W2 N36]'
_cell_volume [573.7483]
_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
[
W W0 2 0.3333 0.6667 0.0078 1
N N1 6 0.0001 0.2073 0.8262 1
N N2 6 0.0922 0.6902 0.5559 1
N N3 6 0.1143 0.7808 0.1626 1
N N4 6 0.1190 0.6471 0.6925 1
N N5 6 0.1411 0.5982 0.8365 1
N N6 6 0.2278 0.4651 0.1570 1
] | 1.792 | 0.647 | 0.4312 | 0.3491 |
MP | Mo2W(Se2S)2 | data_[Mo2W1Se4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2743]
_cell_length_b [3.2743]
_cell_length_c [30.2193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo2W(Se2S)2]
_chemical_formula_sum '[Mo2 W1 Se4 S2]'
_cell_volume [280.5740]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 1 0.0000 0.0000 0.1156 1
Mo Mo1 1 0.3333 0.6667 0.3470 1
W W2 1 0.0000 0.0000 0.5783 1
Se Se3 1 0.0000 0.0000 0.2910 1
Se Se4 1 0.0000 0.0000 0.4029 1
Se Se5 1 0.3333 0.6667 0.0597 1
Se Se6 1 0.3333 0.6667 0.1716 1
S S7 1 0.3333 0.6667 0.5272 1
S S8 1 0.3333 0.6667 0.6294 1
] | 0.915 | 0.073 | 0.299 | 0.0729 |
MP | CaSiO3 | data_[Ca8Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.2175]
_cell_length_b [7.2175]
_cell_length_c [7.2175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [CaSiO3]
_chemical_formula_sum '[Ca8 Si8 O24]'
_cell_volume [375.9787]
_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 6 0.0000 0.0000 0.5000 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
Si Si2 8 0.2500 0.2500 0.2500 1
O O3 24 0.0000 0.2406 0.2591 1
] | 3.53 | 0.244 | 0.5873 | 0.1802 |
MP | USeO5 | data_[U2Se2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.2775]
_cell_length_b [9.5562]
_cell_length_c [5.8351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [USeO5]
_chemical_formula_sum '[U2 Se2 O10]'
_cell_volume [235.5847]
_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
[
U U0 2 0.0000 0.0000 0.0000 1
Se Se1 2 0.3640 0.7500 0.7085 1
O O2 4 0.0543 0.5869 0.2765 1
O O3 4 0.4891 0.6062 0.8828 1
O O4 2 0.0061 0.2500 0.2027 1
] | 1.733 | 0.014 | 0.424 | 0.0199 |
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