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 | KAsO3 | data_[K8As8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.5879]
_cell_length_b [11.8308]
_cell_length_c [5.0290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [KAsO3]
_chemical_formula_sum '[K8 As8 O24]'
_cell_volume [689.4358]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1097 0.7500 1
K K1 4 0.0000 0.3119 0.2500 1
As As2 8 0.2305 0.4124 0.7783 1
O O3 8 0.1259 0.0997 0.2530 1
O O4 8 0.1387 0.3075 0.7123 1
O O5 8 0.1859 0.4588 0.1067 1
] | 3.012 | 0.0 | 0.5492 | 0.0 |
MP | Na3VO3 | data_[Na6V2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9003]
_cell_length_b [6.0212]
_cell_length_c [6.4806]
_cell_angle_alpha [63.8374]
_cell_angle_beta [89.2542]
_cell_angle_gamma [87.4427]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3VO3]
_chemical_formula_sum '[Na6 V2 O6]'
_cell_volume [206.4333]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0654 0.7611 0.4492 1
Na Na1 2 0.1375 0.7770 0.9841 1
Na Na2 2 0.4295 0.2677 0.7474 1
V V3 2 0.3727 0.1890 0.3101 1
O O4 2 0.2387 0.1055 0.0956 1
O O5 2 0.2553 0.4724 0.3418 1
O O6 2 0.3056 0.9253 0.6300 1
] | 0.404 | 0.066 | 0.1778 | 0.0675 |
MP | Cs3Re3(SI)4 | data_[Cs24Re24S32I32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [16.1911]
_cell_length_b [16.1911]
_cell_length_c [16.1911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3Re3(SI)4]
_chemical_formula_sum '[Cs24 Re24 S32 I32]'
_cell_volume [4244.5389]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 24 0.0000 0.2500 0.2500 1
Re Re1 24 0.0000 0.0000 0.3851 1
S S2 32 0.1057 0.3943 0.1057 1
I I3 24 0.0000 0.0000 0.2105 1
I I4 8 0.2500 0.2500 0.2500 1
] | 2.434 | 0.0 | 0.4994 | 0.0 |
MP | Li2MnVP2(HO5)2 | data_[Li6Mn3V3P6H6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
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 [5.4732]
_cell_length_b [7.3207]
_cell_length_c [14.3364]
_cell_angle_alpha [94.1640]
_cell_angle_beta [93.5691]
_cell_angle_gamma [106.6791]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2MnVP2(HO5)2]
_chemical_formula_sum '[Li6 Mn3 V3 P6 H6 O30]'
_cell_volume [546.7275]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0194 0.5866 0.4161 1
Li Li1 2 0.3116 0.7409 0.9185 1
Li Li2 2 0.3513 0.9273 0.7486 1
Mn Mn3 2 0.1671 0.6657 0.1665 1
Mn Mn4 1 0.5000 0.5000 0.5000 1
V V5 2 0.1686 0.1666 0.1665 1
V V6 1 0.5000 0.0000 0.5000 1
P P7 2 0.0277 0.1572 0.3931 1
P P8 2 0.3086 0.1753 0.9419 1
P P9 2 0.3572 0.4916 0.7245 1
H H10 2 0.1111 0.3871 0.0459 1
H H11 2 0.2236 0.9443 0.2864 1
H H12 2 0.4456 0.7132 0.3804 1
O O13 2 0.0350 0.2141 0.2905 1
O O14 2 0.0670 0.3937 0.7329 1
O O15 2 0.0686 0.3906 0.1129 1
O O16 2 0.1073 0.3394 0.4625 1
O O17 2 0.1461 0.3120 0.9298 1
O O18 2 0.2039 0.0281 0.4087 1
O O19 2 0.2091 0.9907 0.8712 1
O O20 2 0.2601 0.9534 0.6017 1
O O21 2 0.2672 0.9419 0.2199 1
O O22 2 0.3051 0.1134 0.0434 1
O O23 2 0.3613 0.5553 0.6235 1
O O24 2 0.3984 0.7143 0.4468 1
O O25 2 0.4014 0.7269 0.0661 1
O O26 2 0.4555 0.6756 0.7961 1
O O27 2 0.4802 0.6450 0.2633 1
] | 0.916 | 0.03 | 0.2992 | 0.0364 |
MP | LiTi2(PO4)3 | data_[Li6Ti12P18O72]
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 [R-3c]
_cell_length_a [8.6227]
_cell_length_b [8.6227]
_cell_length_c [21.0816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [LiTi2(PO4)3]
_chemical_formula_sum '[Li6 Ti12 P18 O72]'
_cell_volume [1357.4538]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.0000 1
Ti Ti1 12 0.0000 0.0000 0.1415 1
P P2 18 0.0000 0.2905 0.7500 1
O O3 36 0.0027 0.1883 0.6903 1
O O4 36 0.0239 0.1885 0.4196 1
] | 2.442 | 0.0 | 0.5002 | 0.0 |
MP | Ba3LiTi5Nb3O21 | data_[Ba6Li2Ti10Nb6O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2419]
_cell_length_b [9.2743]
_cell_length_c [11.6766]
_cell_angle_alpha [89.8595]
_cell_angle_beta [89.8519]
_cell_angle_gamma [60.3884]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba3LiTi5Nb3O21]
_chemical_formula_sum '[Ba6 Li2 Ti10 Nb6 O42]'
_cell_volume [870.1040]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0041 0.5931 0.7437 1
Ba Ba1 1 0.3986 0.9992 0.7540 1
Ba Ba2 1 0.4037 0.5961 0.2497 1
Ba Ba3 1 0.5979 0.9997 0.2429 1
Ba Ba4 1 0.6014 0.4045 0.7477 1
Ba Ba5 1 0.9918 0.4018 0.2529 1
Li Li6 1 0.0128 0.9978 0.7387 1
Li Li7 1 0.9889 0.0085 0.2462 1
Ti Ti8 1 0.0041 0.7367 0.4102 1
Ti Ti9 1 0.2488 0.0026 0.0866 1
Ti Ti10 1 0.2532 0.7471 0.9078 1
Ti Ti11 1 0.2682 0.7403 0.5908 1
Ti Ti12 1 0.6727 0.6547 0.4951 1
Ti Ti13 1 0.7391 0.2580 0.4095 1
Ti Ti14 1 0.7457 0.2664 0.0909 1
Ti Ti15 1 0.7469 0.0169 0.9098 1
Ti Ti16 1 0.9863 0.2609 0.5900 1
Ti Ti17 1 0.9965 0.2600 0.9097 1
Nb Nb18 1 0.0011 0.7456 0.0884 1
Nb Nb19 1 0.2561 0.9949 0.4118 1
Nb Nb20 1 0.3289 0.3363 0.5046 1
Nb Nb21 1 0.3378 0.3305 0.9996 1
Nb Nb22 1 0.6596 0.6768 0.9946 1
Nb Nb23 1 0.7466 0.9919 0.5887 1
O O24 1 0.0001 0.8013 0.2536 1
O O25 1 0.0058 0.2037 0.4289 1
O O26 1 0.0071 0.7808 0.9225 1
O O27 1 0.1655 0.3134 0.5989 1
O O28 1 0.1682 0.3142 0.8984 1
O O29 1 0.1690 0.5154 0.3964 1
O O30 1 0.1693 0.5096 0.1055 1
O O31 1 0.1975 0.9960 0.2496 1
O O32 1 0.2050 0.9947 0.9286 1
O O33 1 0.2060 0.7879 0.0724 1
O O34 1 0.2067 0.7911 0.7503 1
O O35 1 0.2078 0.9937 0.5777 1
O O36 1 0.2182 0.7849 0.4296 1
O O37 1 0.3092 0.5171 0.6054 1
O O38 1 0.3151 0.1627 0.1002 1
O O39 1 0.3213 0.1668 0.3967 1
O O40 1 0.3228 0.5149 0.9041 1
O O41 1 0.4772 0.8325 0.0995 1
O O42 1 0.4837 0.6878 0.8929 1
O O43 1 0.4883 0.6785 0.5991 1
O O44 1 0.4907 0.8320 0.4006 1
O O45 1 0.5128 0.1711 0.6061 1
O O46 1 0.5148 0.3238 0.4022 1
O O47 1 0.5184 0.1665 0.8951 1
O O48 1 0.5202 0.3066 0.1023 1
O O49 1 0.6800 0.4871 0.1029 1
O O50 1 0.6820 0.8292 0.6085 1
O O51 1 0.6841 0.8400 0.9054 1
O O52 1 0.6868 0.4860 0.3993 1
O O53 1 0.7771 0.0109 0.4240 1
O O54 1 0.7834 0.2127 0.9287 1
O O55 1 0.7928 0.2115 0.2509 1
O O56 1 0.7950 0.2087 0.5710 1
O O57 1 0.8060 0.0022 0.7518 1
O O58 1 0.8061 0.9928 0.0705 1
O O59 1 0.8281 0.6851 0.1085 1
O O60 1 0.8311 0.4838 0.6009 1
O O61 1 0.8332 0.4859 0.9008 1
O O62 1 0.8359 0.6826 0.4056 1
O O63 1 0.9943 0.7985 0.5685 1
O O64 1 0.9957 0.2074 0.7514 1
O O65 1 0.9969 0.2087 0.0712 1
] | 2.189 | 0.016 | 0.4753 | 0.0221 |
MP | V4OF11 | data_[V16O4F44]
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 [C2]
_cell_length_a [9.5823]
_cell_length_b [5.2571]
_cell_length_c [17.7010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1046]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V4OF11]
_chemical_formula_sum '[V16 O4 F44]'
_cell_volume [871.8516]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0607 0.5432 0.1942 1
V V1 4 0.0617 0.0700 0.6887 1
V V2 4 0.1877 0.5685 0.5625 1
V V3 4 0.1881 0.0506 0.0631 1
O O4 4 0.0193 0.3584 0.2661 1
F F5 4 0.0251 0.8579 0.7765 1
F F6 4 0.0975 0.2688 0.5996 1
F F7 4 0.0982 0.7536 0.1063 1
F F8 4 0.1202 0.4590 0.8771 1
F F9 4 0.1256 0.9663 0.3747 1
F F10 4 0.1489 0.7708 0.6498 1
F F11 4 0.1535 0.2626 0.1497 1
F F12 4 0.2223 0.3668 0.4747 1
F F13 4 0.2243 0.8521 0.9760 1
F F14 4 0.2483 0.6650 0.2506 1
F F15 2 0.0000 0.1499 0.0000 1
F F16 2 0.0000 0.6718 0.5000 1
] | 1.529 | 0.004 | 0.3976 | 0.0073 |
MP | TiS2 | data_[Ti2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.9237]
_cell_length_b [3.4202]
_cell_length_c [11.3273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4639]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiS2]
_chemical_formula_sum '[Ti2 S4]'
_cell_volume [228.4492]
_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
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
S S1 4 0.1896 0.5000 0.1255 1
] | 0.051 | 0.004 | 0.0383 | 0.0073 |
MP | Na2SrMg(PO4)2 | data_[Na8Sr4Mg4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2418]
_cell_length_b [5.3353]
_cell_length_c [13.6931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2SrMg(PO4)2]
_chemical_formula_sum '[Na8 Sr4 Mg4 P8 O32]'
_cell_volume [675.1682]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0836 0.2276 0.9073 1
Na Na1 4 0.4156 0.2302 0.5897 1
Sr Sr2 4 0.2535 0.6939 0.7500 1
Mg Mg3 4 0.2494 0.7468 0.4992 1
P P4 4 0.0829 0.2289 0.6317 1
P P5 4 0.4189 0.2342 0.8673 1
O O6 4 0.0767 0.7018 0.9043 1
O O7 4 0.0874 0.2117 0.2412 1
O O8 4 0.1549 0.0525 0.0738 1
O O9 4 0.1656 0.5191 0.1083 1
O O10 4 0.3303 0.5066 0.3909 1
O O11 4 0.3494 0.0387 0.4220 1
O O12 4 0.4214 0.2118 0.2573 1
O O13 4 0.4238 0.6996 0.5930 1
] | 5.243 | 0.0 | 0.685 | 0.0 |
MP | CaAlF5 | data_[Ca4Al4F20]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8194]
_cell_length_b [6.4070]
_cell_length_c [7.4398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaAlF5]
_chemical_formula_sum '[Ca4 Al4 F20]'
_cell_volume [380.8998]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.4585 0.7500 1
Al Al1 4 0.0000 0.0000 0.0000 1
F F2 8 0.0111 0.2836 0.4739 1
F F3 8 0.2221 0.0171 0.1136 1
F F4 4 0.0000 0.0580 0.7500 1
] | 7.154 | 0.009 | 0.7638 | 0.014 |
MP | Li4CoO3F | data_[Li8Co2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2250]
_cell_length_b [5.3471]
_cell_length_c [7.7588]
_cell_angle_alpha [70.0180]
_cell_angle_beta [82.9123]
_cell_angle_gamma [66.3504]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4CoO3F]
_chemical_formula_sum '[Li8 Co2 O6 F2]'
_cell_volume [186.5887]
_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 0.2295 0.9085 0.5783 1
Li Li1 1 0.2459 0.4848 0.4420 1
Li Li2 1 0.2602 0.7525 0.0062 1
Li Li3 1 0.2737 0.4001 0.7857 1
Li Li4 1 0.7163 0.5960 0.2193 1
Li Li5 1 0.7529 0.2529 0.9997 1
Li Li6 1 0.7552 0.4799 0.5729 1
Li Li7 1 0.7568 0.0948 0.4166 1
Co Co8 1 0.2593 0.2024 0.2059 1
Co Co9 1 0.6951 0.8451 0.7575 1
O O10 1 0.0162 0.2958 0.3930 1
O O11 1 0.1655 0.1472 0.0145 1
O O12 1 0.4985 0.3841 0.1989 1
O O13 1 0.4989 0.6189 0.8072 1
O O14 1 0.5400 0.2145 0.6244 1
O O15 1 0.9885 0.6993 0.6018 1
F F16 1 0.4934 0.8042 0.3787 1
F F17 1 0.8541 0.8188 0.9974 1
] | 1.365 | 0.106 | 0.3744 | 0.0971 |
MP | CaBiNO5 | data_[Ca2Bi2N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.7705]
_cell_length_b [4.5047]
_cell_length_c [14.6514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaBiNO5]
_chemical_formula_sum '[Ca2 Bi2 N2 O10]'
_cell_volume [248.8548]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.1774 1
Bi Bi1 2 0.0000 0.0000 0.8165 1
N N2 2 0.0000 0.0000 0.4938 1
O O3 4 0.0000 0.2424 0.4518 1
O O4 2 0.0000 0.0000 0.5815 1
O O5 2 0.0000 0.5000 0.2348 1
O O6 2 0.0000 0.5000 0.7613 1
] | 2.288 | 0.094 | 0.4853 | 0.0886 |
MP | Na2UF8 | data_[Na4U2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.5434]
_cell_length_b [5.5434]
_cell_length_c [10.6576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Na2UF8]
_chemical_formula_sum '[Na4 U2 F16]'
_cell_volume [327.5032]
_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 0.0000 0.5000 0.2500 1
U U1 2 0.0000 0.0000 0.0000 1
F F2 16 0.2214 0.2214 0.1170 1
] | 2.596 | 0.0 | 0.5143 | 0.0 |
MP | Li4Ti3Ni3(TeO8)2 | data_[Li8Ti6Ni6Te4O32]
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
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3277]
_cell_length_b [5.9837]
_cell_length_c [10.0538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti3Ni3(TeO8)2]
_chemical_formula_sum '[Li8 Ti6 Ni6 Te4 O32]'
_cell_volume [621.2877]
_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 0.0027 0.0000 0.9835 1
Li Li1 2 0.1685 0.5000 0.4037 1
Li Li2 2 0.3375 0.0000 0.9092 1
Li Li3 2 0.4965 0.5000 0.4909 1
Ti Ti4 4 0.4072 0.2392 0.2185 1
Ti Ti5 2 0.3271 0.5000 0.7241 1
Ni Ni6 4 0.0855 0.2573 0.7205 1
Ni Ni7 2 0.1715 0.0000 0.2018 1
Te Te8 2 0.1628 0.5000 0.9853 1
Te Te9 2 0.3256 0.0000 0.5106 1
O O10 4 0.0852 0.2540 0.0842 1
O O11 4 0.2457 0.2851 0.8570 1
O O12 4 0.2651 0.2462 0.3225 1
O O13 4 0.4073 0.2511 0.6124 1
O O14 2 0.0211 0.5000 0.8554 1
O O15 2 0.1593 0.0000 0.5971 1
O O16 2 0.1785 0.5000 0.6109 1
O O17 2 0.3311 0.5000 0.0881 1
O O18 2 0.3446 0.0000 0.1037 1
O O19 2 0.4894 0.0000 0.3165 1
O O20 2 0.4934 0.5000 0.8032 1
O O21 2 0.4979 0.5000 0.2936 1
] | 1.45 | 0.031 | 0.3867 | 0.0374 |
MP | LiCd2HSe2O7 | data_[Li4Cd8H4Se8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9165]
_cell_length_b [10.4648]
_cell_length_c [11.7029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCd2HSe2O7]
_chemical_formula_sum '[Li4 Cd8 H4 Se8 O28]'
_cell_volume [724.5593]
_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 0.3710 0.6884 0.3607 1
Cd Cd1 4 0.1477 0.1181 0.7052 1
Cd Cd2 4 0.3809 0.1030 0.3954 1
H H3 4 0.1719 0.5827 0.0449 1
Se Se4 4 0.1044 0.1654 0.0016 1
Se Se5 4 0.3784 0.5894 0.6560 1
O O6 4 0.0587 0.2458 0.8736 1
O O7 4 0.0705 0.7493 0.4074 1
O O8 4 0.2046 0.5175 0.7576 1
O O9 4 0.2763 0.5121 0.0603 1
O O10 4 0.3651 0.2295 0.0380 1
O O11 4 0.3803 0.5029 0.3307 1
O O12 4 0.4787 0.7252 0.7239 1
] | 3.554 | 0.0 | 0.5889 | 0.0 |
MP | CaBiB | data_[Ca4Bi4B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.9059]
_cell_length_b [6.9059]
_cell_length_c [6.9059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CaBiB]
_chemical_formula_sum '[Ca4 Bi4 B4]'
_cell_volume [329.3504]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2500 0.2500 0.2500 1
Bi Bi1 4 0.0000 0.0000 0.5000 1
B B2 4 0.0000 0.0000 0.0000 1
] | 0.078 | 1.536 | 0.0532 | 0.5749 |
MP | Pr2P3(HO2)5 | data_[Pr8P12H20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7513]
_cell_length_b [8.0743]
_cell_length_c [13.6984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr2P3(HO2)5]
_chemical_formula_sum '[Pr8 P12 H20 O40]'
_cell_volume [992.4481]
_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
[
Pr Pr0 4 0.1806 0.0808 0.2318 1
Pr Pr1 4 0.4081 0.2115 0.0360 1
P P2 4 0.0558 0.2496 0.4464 1
P P3 4 0.2335 0.6959 0.3996 1
P P4 4 0.4623 0.6133 0.1758 1
H H5 4 0.0002 0.1135 0.4838 1
H H6 4 0.1407 0.0284 0.7455 1
H H7 4 0.2037 0.7363 0.9840 1
H H8 4 0.2305 0.0714 0.6714 1
H H9 4 0.3596 0.7384 0.1716 1
O O10 4 0.0788 0.6587 0.6307 1
O O11 4 0.0876 0.6252 0.3190 1
O O12 4 0.1584 0.1515 0.0452 1
O O13 4 0.1598 0.1155 0.7013 1
O O14 4 0.1630 0.1808 0.3966 1
O O15 4 0.3076 0.6669 0.8581 1
O O16 4 0.3549 0.5602 0.4483 1
O O17 4 0.3724 0.0423 0.6265 1
O O18 4 0.4314 0.0875 0.2064 1
O O19 4 0.4395 0.1730 0.3823 1
] | 5.674 | 0.022 | 0.7049 | 0.0285 |
MP | Sr4Sb2O | data_[Sr8Sb4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0099]
_cell_length_b [5.0099]
_cell_length_c [17.4160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr4Sb2O]
_chemical_formula_sum '[Sr8 Sb4 O2]'
_cell_volume [437.1207]
_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 0.0000 0.1685 1
Sr Sr1 4 0.0000 0.5000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.3622 1
O O3 2 0.0000 0.0000 0.0000 1
] | 0.712 | 0.0 | 0.257 | 0.0 |
MP | BaP6H16(N2O9)2 | data_[Ba2P12H32N8O36]
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
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [11.2328]
_cell_length_b [11.2328]
_cell_length_c [9.1329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [BaP6H16(N2O9)2]
_chemical_formula_sum '[Ba2 P12 H32 N8 O36]'
_cell_volume [997.9612]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.2449 1
P P1 6 0.0075 0.4553 0.5161 1
P P2 6 0.0173 0.2944 0.2626 1
H H3 6 0.0374 0.8384 0.9023 1
H H4 6 0.0527 0.8445 0.5683 1
H H5 6 0.0727 0.7449 0.4415 1
H H6 6 0.0744 0.7581 0.0362 1
H H7 6 0.2399 0.5887 0.7265 1
H H8 2 0.3333 0.6667 0.8770 1
N N9 6 0.0037 0.7703 0.4869 1
N N10 2 0.3333 0.6667 0.7639 1
O O11 6 0.0154 0.3329 0.9298 1
O O12 6 0.0563 0.4252 0.6749 1
O O13 6 0.0644 0.2063 0.7378 1
O O14 6 0.1286 0.5769 0.0282 1
O O15 6 0.1294 0.5836 0.4595 1
O O16 6 0.1691 0.3725 0.2346 1
] | 5.104 | 0.007 | 0.6783 | 0.0115 |
MP | PdI2 | data_[Pd2I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [7.0882]
_cell_length_b [9.0084]
_cell_length_c [3.9003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [PdI2]
_chemical_formula_sum '[Pd2 I4]'
_cell_volume [249.0507]
_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
[
Pd Pd0 2 0.0000 0.0000 0.0000 1
I I1 4 0.1919 0.8740 0.5000 1
] | 0.949 | 0.019 | 0.3055 | 0.0254 |
MP | Cu(N2O3)2 | data_[Cu4N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.5146]
_cell_length_b [9.5658]
_cell_length_c [11.1632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Cu(N2O3)2]
_chemical_formula_sum '[Cu4 N16 O24]'
_cell_volume [588.8787]
_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
[
Cu Cu0 4 0.0000 0.0000 0.0000 1
N N1 8 0.2306 0.0134 0.1291 1
N N2 8 0.2475 0.2077 0.8815 1
O O3 8 0.1110 0.7477 0.3053 1
O O4 8 0.1256 0.2214 0.4517 1
O O5 8 0.2311 0.0667 0.8883 1
] | 0.75 | 0.905 | 0.2653 | 0.4285 |
MP | Sc3Ge6N11 | data_[Sc6Ge12N22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [10.1991]
_cell_length_b [10.1991]
_cell_length_c [5.1074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Sc3Ge6N11]
_chemical_formula_sum '[Sc6 Ge12 N22]'
_cell_volume [531.2827]
_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
[
Sc Sc0 4 0.1957 0.3043 0.9414 1
Sc Sc1 2 0.0000 0.0000 0.9532 1
Ge Ge2 8 0.0806 0.7952 0.5254 1
Ge Ge3 4 0.1196 0.6196 0.0498 1
N N4 8 0.0775 0.1824 0.6875 1
N N5 8 0.0940 0.7944 0.1653 1
N N6 4 0.1545 0.6545 0.6984 1
N N7 2 0.0000 0.5000 0.1236 1
] | 2.389 | 0.233 | 0.4951 | 0.1743 |
MP | CsTc3(Se2Br)2 | data_[Cs4Tc12Se16Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tc 1.9000 1.3500 0.7417
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6643]
_cell_length_b [19.3568]
_cell_length_c [10.3077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsTc3(Se2Br)2]
_chemical_formula_sum '[Cs4 Tc12 Se16 Br8]'
_cell_volume [1201.4703]
_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 0.0491 0.1901 0.0519 1
Tc Tc1 4 0.1402 0.5785 0.1073 1
Tc Tc2 4 0.1733 0.0582 0.6528 1
Tc Tc3 4 0.2131 0.0047 0.4297 1
Se Se4 4 0.0980 0.5235 0.3173 1
Se Se5 4 0.1734 0.6234 0.8881 1
Se Se6 4 0.2362 0.1328 0.4738 1
Se Se7 4 0.4910 0.0154 0.3067 1
Br Br8 4 0.3149 0.6928 0.2465 1
Br Br9 4 0.4008 0.1416 0.8623 1
] | 1.022 | 0.0 | 0.3188 | 0.0 |
MP | ZnP3H12NO13 | data_[Zn2P6H24N2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4684]
_cell_length_b [8.8027]
_cell_length_c [10.3791]
_cell_angle_alpha [71.3883]
_cell_angle_beta [75.5395]
_cell_angle_gamma [69.1968]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnP3H12NO13]
_chemical_formula_sum '[Zn2 P6 H24 N2 O26]'
_cell_volume [597.2930]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Zn Zn1 1 0.5000 0.5000 0.5000 1
P P2 2 0.0747 0.5264 0.7572 1
P P3 2 0.1265 0.1214 0.2250 1
P P4 2 0.2999 0.2246 0.9321 1
H H5 2 0.0297 0.7517 0.3909 1
H H6 2 0.1612 0.3252 0.5720 1
H H7 2 0.1665 0.1765 0.4951 1
H H8 2 0.1785 0.1269 0.6645 1
H H9 2 0.1839 0.6691 0.0649 1
H H10 2 0.2866 0.5237 0.3034 1
H H11 2 0.3188 0.8367 0.7996 1
H H12 2 0.3308 0.7716 0.0433 1
H H13 2 0.3641 0.8424 0.4353 1
H H14 2 0.4050 0.6582 0.2541 1
H H15 2 0.4271 0.7794 0.5829 1
H H16 2 0.4797 0.1369 0.2751 1
N N17 2 0.1190 0.2205 0.5835 1
O O18 2 0.0510 0.0039 0.1914 1
O O19 2 0.0562 0.7114 0.7664 1
O O20 2 0.1210 0.4960 0.2239 1
O O21 2 0.1743 0.4214 0.8945 1
O O22 2 0.2064 0.1235 0.8922 1
O O23 2 0.2162 0.4902 0.6302 1
O O24 2 0.2226 0.0636 0.3509 1
O O25 2 0.2258 0.7659 0.0025 1
O O26 2 0.2781 0.1890 0.0967 1
O O27 2 0.3439 0.5869 0.3370 1
O O28 2 0.3954 0.8649 0.7088 1
O O29 2 0.4538 0.7490 0.4930 1
O O30 2 0.4901 0.7905 0.1225 1
] | 4.959 | 0.034 | 0.6711 | 0.0402 |
MP | CoO4 | data_[Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5002]
_cell_length_b [6.4767]
_cell_length_c [5.5161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CoO4]
_chemical_formula_sum '[Co2 O8]'
_cell_volume [196.4896]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.3246 0.7500 0.6680 1
O O1 4 0.1917 0.5446 0.7621 1
O O2 2 0.3210 0.7500 0.3721 1
O O3 2 0.3966 0.2500 0.2435 1
] | 0.016 | 0.599 | 0.0153 | 0.3325 |
MP | CaEu2WO6 | data_[Ca4Eu8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Eu 1.2000 1.8500 1.1985
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3464]
_cell_length_b [8.3464]
_cell_length_c [8.3464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaEu2WO6]
_chemical_formula_sum '[Ca4 Eu8 W4 O24]'
_cell_volume [581.4243]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.5000 1
Eu Eu1 8 0.2500 0.2500 0.2500 1
W W2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2331 1
] | 0.618 | 0.142 | 0.2351 | 0.1211 |
MP | Ba2HoCl7 | data_[Ba8Ho4Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ho 1.2300 1.7500 1.0410
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9030]
_cell_length_b [15.7091]
_cell_length_c [10.6315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2HoCl7]
_chemical_formula_sum '[Ba8 Ho4 Cl28]'
_cell_volume [1152.7853]
_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 0.2346 0.5609 0.8236 1
Ba Ba1 4 0.2351 0.2202 0.9508 1
Ho Ho2 4 0.2835 0.6268 0.2821 1
Cl Cl3 4 0.0122 0.7432 0.8018 1
Cl Cl4 4 0.0139 0.6050 0.0865 1
Cl Cl5 4 0.2061 0.0394 0.7869 1
Cl Cl6 4 0.2099 0.6396 0.5273 1
Cl Cl7 4 0.3715 0.0710 0.1243 1
Cl Cl8 4 0.4982 0.7283 0.7945 1
Cl Cl9 4 0.4996 0.6045 0.0717 1
] | 4.919 | 0.0 | 0.669 | 0.0 |
MP | Rb8Zr6MnBr20 | data_[Rb32Zr24Mn4Br80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [17.0897]
_cell_length_b [17.0897]
_cell_length_c [17.0897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb8Zr6MnBr20]
_chemical_formula_sum '[Rb32 Zr24 Mn4 Br80]'
_cell_volume [4991.1792]
_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 32 0.1404 0.1404 0.3596 1
Zr Zr1 24 0.0000 0.0000 0.1427 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
Br Br3 48 0.0000 0.1617 0.1617 1
Br Br4 24 0.0000 0.0000 0.3148 1
Br Br5 8 0.2500 0.2500 0.2500 1
] | 0.16 | 0.0 | 0.0918 | 0.0 |
MP | TeH12(Cl2O3)2 | data_[Te4H48Cl16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.9063]
_cell_length_b [8.8171]
_cell_length_c [18.6897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [TeH12(Cl2O3)2]
_chemical_formula_sum '[Te4 H48 Cl16 O24]'
_cell_volume [1138.0820]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.2360 0.5903 0.0574 1
H H1 4 0.0045 0.0791 0.6963 1
H H2 4 0.0509 0.1791 0.9442 1
H H3 4 0.0738 0.7008 0.3070 1
H H4 4 0.2114 0.4575 0.8032 1
H H5 4 0.2138 0.6155 0.8491 1
H H6 4 0.2163 0.2623 0.1452 1
H H7 4 0.2350 0.2743 0.2284 1
H H8 4 0.2354 0.3169 0.0160 1
H H9 4 0.2396 0.1481 0.7409 1
H H10 4 0.2405 0.8875 0.4580 1
H H11 4 0.2428 0.0151 0.1998 1
H H12 4 0.2489 0.2652 0.8590 1
Cl Cl13 4 0.0077 0.5583 0.1583 1
Cl Cl14 4 0.0132 0.9052 0.8582 1
Cl Cl15 4 0.0454 0.0320 0.5270 1
Cl Cl16 4 0.0494 0.4182 0.4434 1
O O17 4 0.1620 0.5722 0.8041 1
O O18 4 0.1818 0.2092 0.1901 1
O O19 4 0.1903 0.2071 0.9460 1
O O20 4 0.1943 0.0867 0.6999 1
O O21 4 0.2165 0.6316 0.5615 1
O O22 4 0.2185 0.6988 0.3093 1
] | 3.377 | 0.017 | 0.5765 | 0.0232 |
MP | GaN2OF5 | data_[Ga4N8O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
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 [Pbcn]
_cell_length_a [9.4073]
_cell_length_b [8.4051]
_cell_length_c [6.7854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [GaN2OF5]
_chemical_formula_sum '[Ga4 N8 O4 F20]'
_cell_volume [536.5169]
_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
[
Ga Ga0 4 0.0000 0.0943 0.2500 1
N N1 8 0.1566 0.4038 0.7650 1
O O2 4 0.0000 0.1293 0.7500 1
F F3 8 0.0856 0.1305 0.9882 1
F F4 8 0.1658 0.1938 0.3357 1
F F5 4 0.0000 0.4991 0.2500 1
] | 1.83 | 1.331 | 0.4357 | 0.5328 |
MP | KCrPO4F | data_[K8Cr8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.9503]
_cell_length_b [6.4313]
_cell_length_c [10.7182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KCrPO4F]
_chemical_formula_sum '[K8 Cr8 P8 O32 F8]'
_cell_volume [892.6901]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1042 0.7024 0.1917 1
K K1 4 0.1192 0.2763 0.4472 1
Cr Cr2 4 0.1151 0.9990 0.7482 1
Cr Cr3 4 0.2468 0.2521 0.0001 1
P P4 4 0.0009 0.8296 0.4976 1
P P5 4 0.1817 0.5025 0.7481 1
O O6 4 0.0102 0.0326 0.8786 1
O O7 4 0.0157 0.9850 0.6078 1
O O8 4 0.0943 0.3107 0.0190 1
O O9 4 0.0986 0.6923 0.4804 1
O O10 4 0.1115 0.6917 0.7745 1
O O11 4 0.1122 0.3109 0.7190 1
O O12 4 0.2448 0.0401 0.1350 1
O O13 4 0.2456 0.9565 0.3606 1
F F14 4 0.2277 0.0278 0.8745 1
F F15 4 0.2289 0.9794 0.6212 1
] | 2.501 | 0.0 | 0.5057 | 0.0 |
MP | SiO2 | data_[Si6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [9.2110]
_cell_length_b [9.2110]
_cell_length_c [5.2546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si6 O12]'
_cell_volume [386.0842]
_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
[
Si Si0 6 0.1169 0.5585 0.7500 1
O O1 6 0.0000 0.5000 0.0000 1
O O2 6 0.2374 0.4747 0.7500 1
] | 5.489 | 0.042 | 0.6966 | 0.0474 |
MP | SnS8(N2Cl)4 | data_[Sn4S32N32Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.9630]
_cell_length_b [12.1158]
_cell_length_c [12.7627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [SnS8(N2Cl)4]
_chemical_formula_sum '[Sn4 S32 N32 Cl16]'
_cell_volume [2004.4621]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0698 0.7527 0.0011 1
S S1 4 0.0088 0.9781 0.4482 1
S S2 4 0.1044 0.9471 0.6576 1
S S3 4 0.1053 0.6125 0.3936 1
S S4 4 0.1480 0.4860 0.0595 1
S S5 4 0.1518 0.1335 0.3920 1
S S6 4 0.2041 0.6415 0.6020 1
S S7 4 0.2364 0.4413 0.8489 1
S S8 4 0.2421 0.1170 0.0972 1
N N9 4 0.0374 0.1121 0.4471 1
N N10 4 0.0425 0.9208 0.5554 1
N N11 4 0.1182 0.6397 0.5124 1
N N12 4 0.1711 0.0575 0.6648 1
N N13 4 0.1778 0.4220 0.9543 1
N N14 4 0.1788 0.6188 0.0522 1
N N15 4 0.1950 0.5493 0.3323 1
N N16 4 0.2416 0.1383 0.4775 1
Cl Cl17 4 0.0260 0.6526 0.8391 1
Cl Cl18 4 0.0707 0.3448 0.5906 1
Cl Cl19 4 0.1093 0.8555 0.1616 1
Cl Cl20 4 0.2114 0.8476 0.9119 1
] | 1.602 | 0.261 | 0.4073 | 0.1891 |
MP | Li2Co3SbO8 | data_[Li8Co12Sb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.2588]
_cell_length_b [8.2588]
_cell_length_c [8.2588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Li2Co3SbO8]
_chemical_formula_sum '[Li8 Co12 Sb4 O32]'
_cell_volume [563.3195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0039 0.4961 0.5039 1
Co Co1 12 0.1179 0.1321 0.6250 1
Sb Sb2 4 0.1250 0.8750 0.3750 1
O O3 24 0.1059 0.1197 0.3901 1
O O4 8 0.1122 0.6122 0.8878 1
] | 0.817 | 0.0 | 0.2795 | 0.0 |
MP | NaLi4(H2N)5 | data_[Na4Li16H40N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7323]
_cell_length_b [9.8837]
_cell_length_c [11.4459]
_cell_angle_alpha [83.3426]
_cell_angle_beta [80.2034]
_cell_angle_gamma [84.8192]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLi4(H2N)5]
_chemical_formula_sum '[Na4 Li16 H40 N20]'
_cell_volume [743.5029]
_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 1 0.0498 0.4501 0.3502 1
Na Na1 1 0.2501 0.2498 0.7499 1
Na Na2 1 0.4500 0.0499 0.1503 1
Na Na3 1 0.8497 0.6500 0.9497 1
Li Li4 1 0.1118 0.9053 0.1986 1
Li Li5 1 0.1874 0.7961 0.9015 1
Li Li6 1 0.1981 0.8016 0.4021 1
Li Li7 1 0.3208 0.7082 0.5981 1
Li Li8 1 0.3890 0.5946 0.3018 1
Li Li9 1 0.4032 0.6018 0.7980 1
Li Li10 1 0.5120 0.5050 0.9979 1
Li Li11 1 0.5883 0.3946 0.7018 1
Li Li12 1 0.6002 0.3997 0.1997 1
Li Li13 1 0.6508 0.8504 0.5500 1
Li Li14 1 0.7118 0.3046 0.3979 1
Li Li15 1 0.7883 0.1946 0.1016 1
Li Li16 1 0.7983 0.1967 0.6002 1
Li Li17 1 0.9119 0.1052 0.7980 1
Li Li18 1 0.9801 0.9916 0.5029 1
Li Li19 1 0.9996 0.0002 0.0000 1
H H20 1 0.0937 0.6848 0.1914 1
H H21 1 0.1241 0.0981 0.3303 1
H H22 1 0.1261 0.2191 0.9674 1
H H23 1 0.1561 0.4984 0.7189 1
H H24 1 0.1564 0.1881 0.5635 1
H H25 1 0.1616 0.4958 0.9489 1
H H26 1 0.1874 0.0357 0.6253 1
H H27 1 0.1963 0.5825 0.0528 1
H H28 1 0.2918 0.4853 0.5908 1
H H29 1 0.3252 0.0183 0.3682 1
H H30 1 0.3326 0.8987 0.7262 1
H H31 1 0.3565 0.2981 0.1190 1
H H32 1 0.3577 0.9880 0.9635 1
H H33 1 0.3600 0.2950 0.3501 1
H H34 1 0.3887 0.8355 0.0261 1
H H35 1 0.3948 0.3811 0.4544 1
H H36 1 0.4922 0.2847 0.9909 1
H H37 1 0.5252 0.6989 0.1290 1
H H38 1 0.5355 0.8208 0.7638 1
H H39 1 0.5503 0.0928 0.5216 1
H H40 1 0.5612 0.7932 0.3654 1
H H41 1 0.5615 0.0946 0.7496 1
H H42 1 0.5887 0.6405 0.4284 1
H H43 1 0.5951 0.1812 0.8541 1
H H44 1 0.6889 0.0798 0.3941 1
H H45 1 0.7251 0.4973 0.5289 1
H H46 1 0.7265 0.6195 0.1673 1
H H47 1 0.7560 0.5880 0.7633 1
H H48 1 0.7577 0.8984 0.9192 1
H H49 1 0.7604 0.8947 0.1498 1
H H50 1 0.7880 0.4354 0.8259 1
H H51 1 0.7945 0.9811 0.2538 1
H H52 1 0.8912 0.8845 0.7907 1
H H53 1 0.9249 0.2985 0.9293 1
H H54 1 0.9250 0.4170 0.5672 1
H H55 1 0.9505 0.6929 0.5496 1
H H56 1 0.9565 0.3879 0.1640 1
H H57 1 0.9593 0.6994 0.3198 1
H H58 1 0.9879 0.2352 0.2258 1
H H59 1 0.9890 0.7812 0.6515 1
N N60 1 0.0838 0.1186 0.6268 1
N N61 1 0.1076 0.6914 0.2785 1
N N62 1 0.1999 0.0033 0.3320 1
N N63 1 0.2118 0.5876 0.9616 1
N N64 1 0.2843 0.9179 0.0258 1
N N65 1 0.3047 0.4936 0.6777 1
N N66 1 0.4126 0.3859 0.3632 1
N N67 1 0.4167 0.8067 0.7221 1
N N68 1 0.4936 0.7279 0.4338 1
N N69 1 0.5050 0.2924 0.0779 1
N N70 1 0.5989 0.6033 0.1339 1
N N71 1 0.6104 0.1866 0.7630 1
N N72 1 0.6847 0.5184 0.8271 1
N N73 1 0.6985 0.0773 0.4830 1
N N74 1 0.7988 0.4016 0.5321 1
N N75 1 0.8114 0.9861 0.1626 1
N N76 1 0.8843 0.3180 0.2272 1
N N77 1 0.9059 0.8919 0.8775 1
N N78 1 0.9863 0.7886 0.5615 1
N N79 1 0.9995 0.2032 0.9328 1
] | 2.994 | 0.003 | 0.5478 | 0.0058 |
MP | Rb4Mo5H4Se2O23 | data_[Rb16Mo20H16Se8O92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3596]
_cell_length_b [24.1947]
_cell_length_c [11.6494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb4Mo5H4Se2O23]
_chemical_formula_sum '[Rb16 Mo20 H16 Se8 O92]'
_cell_volume [2511.7670]
_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 0.1434 0.6085 0.5488 1
Rb Rb1 4 0.3223 0.0371 0.3210 1
Rb Rb2 4 0.3644 0.5773 0.2871 1
Rb Rb3 4 0.4089 0.7456 0.4758 1
Mo Mo4 4 0.0848 0.7083 0.0401 1
Mo Mo5 4 0.1398 0.0399 0.8664 1
Mo Mo6 4 0.2055 0.6045 0.9153 1
Mo Mo7 4 0.2996 0.1961 0.6004 1
Mo Mo8 4 0.4265 0.0870 0.8240 1
H H9 4 0.0470 0.1459 0.2743 1
H H10 4 0.1671 0.1514 0.2340 1
H H11 4 0.2861 0.1290 0.0955 1
H H12 4 0.3863 0.1728 0.2019 1
Se Se13 4 0.0881 0.0672 0.5173 1
Se Se14 4 0.1391 0.1874 0.8138 1
O O15 4 0.0136 0.6676 0.8428 1
O O16 4 0.0685 0.5597 0.7616 1
O O17 4 0.0868 0.1272 0.2243 1
O O18 4 0.0876 0.1380 0.4874 1
O O19 4 0.0879 0.5562 0.0129 1
O O20 4 0.1211 0.2377 0.5553 1
O O21 4 0.1317 0.7089 0.2070 1
O O22 4 0.1343 0.5295 0.3230 1
O O23 4 0.1412 0.1348 0.9116 1
O O24 4 0.1412 0.0344 0.0165 1
O O25 4 0.1645 0.7314 0.5218 1
O O26 4 0.1895 0.0635 0.6939 1
O O27 4 0.2380 0.6540 0.0609 1
O O28 4 0.2805 0.6441 0.8383 1
O O29 4 0.2914 0.1720 0.7950 1
O O30 4 0.3066 0.1996 0.4539 1
O O31 4 0.3504 0.5566 0.0072 1
O O32 4 0.3509 0.0570 0.9355 1
O O33 4 0.3600 0.1334 0.1914 1
O O34 4 0.3990 0.1254 0.6664 1
O O35 4 0.4218 0.6231 0.5456 1
O O36 4 0.4339 0.2459 0.7008 1
O O37 4 0.4895 0.5286 0.6987 1
] | 2.955 | 0.003 | 0.5446 | 0.0058 |
MP | SrMn2O11 | data_[Sr4Mn8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.6957]
_cell_length_b [9.6957]
_cell_length_c [9.6957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SrMn2O11]
_chemical_formula_sum '[Sr4 Mn8 O44]'
_cell_volume [911.4671]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2329 0.7329 0.7671 1
Mn Mn1 4 0.0140 0.0140 0.0140 1
Mn Mn2 4 0.0500 0.9500 0.4500 1
O O3 12 0.0219 0.1701 0.6531 1
O O4 12 0.0780 0.1136 0.4174 1
O O5 12 0.0806 0.6108 0.5838 1
O O6 4 0.1102 0.1102 0.1102 1
O O7 4 0.1447 0.8553 0.3553 1
] | 0.425 | 0.502 | 0.184 | 0.2965 |
MP | Mg2Cr3WS8 | data_[Mg6Cr9W3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2597]
_cell_length_b [7.2597]
_cell_length_c [17.9866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg2Cr3WS8]
_chemical_formula_sum '[Mg6 Cr9 W3 S24]'
_cell_volume [820.9434]
_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
[
Mg Mg0 6 0.0000 0.0000 0.1258 1
Cr Cr1 9 0.0000 0.5000 0.0000 1
W W2 3 -0.0000 -0.0000 0.5000 1
S S3 18 0.0324 0.5162 0.2559 1
S S4 6 0.0000 0.0000 0.2634 1
] | 0.018 | 0.143 | 0.0168 | 0.1217 |
MP | Sr2Ca14Mn14Al2O43 | data_[Sr4Ca28Mn28Al4O86]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.8864]
_cell_length_b [10.9585]
_cell_length_c [15.3363]
_cell_angle_alpha [89.9832]
_cell_angle_beta [89.7806]
_cell_angle_gamma [88.4058]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2Ca14Mn14Al2O43]
_chemical_formula_sum '[Sr4 Ca28 Mn28 Al4 O86]'
_cell_volume [1828.8679]
_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 1 0.2342 0.7449 0.8731 1
Sr Sr1 1 0.2510 0.7563 0.6267 1
Sr Sr2 1 0.5023 0.0008 0.8819 1
Sr Sr3 1 0.9966 0.4948 0.6359 1
Ca Ca4 1 0.0003 0.0302 0.1185 1
Ca Ca5 1 0.0070 0.0365 0.6184 1
Ca Ca6 1 0.0075 0.9941 0.8865 1
Ca Ca7 1 0.2479 0.2568 0.6387 1
Ca Ca8 1 0.2531 0.2448 0.1151 1
Ca Ca9 1 0.2538 0.2157 0.3765 1
Ca Ca10 1 0.2564 0.2374 0.8796 1
Ca Ca11 1 0.2590 0.7642 0.1090 1
Ca Ca12 1 0.2655 0.7668 0.3810 1
Ca Ca13 1 0.4868 0.4715 0.3638 1
Ca Ca14 1 0.4901 0.4865 0.6395 1
Ca Ca15 1 0.4949 0.4635 0.8749 1
Ca Ca16 1 0.5016 0.0402 0.6142 1
Ca Ca17 1 0.5050 0.9917 0.3757 1
Ca Ca18 1 0.5065 0.0296 0.1283 1
Ca Ca19 1 0.5179 0.5193 0.1226 1
Ca Ca20 1 0.7258 0.7713 0.3635 1
Ca Ca21 1 0.7414 0.2739 0.1201 1
Ca Ca22 1 0.7460 0.7733 0.1266 1
Ca Ca23 1 0.7533 0.2504 0.6374 1
Ca Ca24 1 0.7571 0.2221 0.8785 1
Ca Ca25 1 0.7578 0.2231 0.3745 1
Ca Ca26 1 0.7624 0.7684 0.6070 1
Ca Ca27 1 0.7656 0.7361 0.8851 1
Ca Ca28 1 0.9872 0.4995 0.1112 1
Ca Ca29 1 0.9892 0.4590 0.3688 1
Ca Ca30 1 0.9952 0.9876 0.3789 1
Ca Ca31 1 0.9989 0.4686 0.8758 1
Mn Mn32 1 0.0014 0.7463 0.0032 1
Mn Mn33 1 0.0051 0.2376 0.7549 1
Mn Mn34 1 0.0160 0.7594 0.4979 1
Mn Mn35 1 0.2364 0.4873 0.5083 1
Mn Mn36 1 0.2475 0.4984 0.7580 1
Mn Mn37 1 0.2518 0.9964 0.9981 1
Mn Mn38 1 0.2551 0.0044 0.5069 1
Mn Mn39 1 0.2586 0.0043 0.2468 1
Mn Mn40 1 0.2587 0.4811 0.2341 1
Mn Mn41 1 0.4851 0.7449 0.7568 1
Mn Mn42 1 0.4878 0.7505 0.2457 1
Mn Mn43 1 0.4976 0.2580 0.4960 1
Mn Mn44 1 0.5000 0.2552 0.0021 1
Mn Mn45 1 0.5035 0.2494 0.2517 1
Mn Mn46 1 0.5047 0.2474 0.7511 1
Mn Mn47 1 0.5162 0.7579 0.5037 1
Mn Mn48 1 0.7298 0.4957 0.5112 1
Mn Mn49 1 0.7449 0.5007 0.2495 1
Mn Mn50 1 0.7471 0.5046 0.9958 1
Mn Mn51 1 0.7503 0.0077 0.2477 1
Mn Mn52 1 0.7527 0.0002 0.0039 1
Mn Mn53 1 0.7528 0.4892 0.7578 1
Mn Mn54 1 0.7537 0.0071 0.5026 1
Mn Mn55 1 0.7645 0.9917 0.7498 1
Mn Mn56 1 0.9710 0.7311 0.2639 1
Mn Mn57 1 0.9968 0.2485 0.0002 1
Mn Mn58 1 0.9977 0.2490 0.2474 1
Mn Mn59 1 0.9988 0.2515 0.4967 1
Al Al60 1 0.2316 0.4858 0.0018 1
Al Al61 1 0.2722 0.0175 0.7512 1
Al Al62 1 0.5199 0.7728 0.0032 1
Al Al63 1 0.9727 0.7250 0.7486 1
O O64 1 0.0162 0.7925 0.8500 1
O O65 1 0.0378 0.2513 0.3704 1
O O66 1 0.0415 0.2468 0.8780 1
O O67 1 0.0502 0.7656 0.3704 1
O O68 1 0.0881 0.4019 0.5003 1
O O69 1 0.0985 0.4103 0.2334 1
O O70 1 0.1063 0.8859 0.0198 1
O O71 1 0.1077 0.3816 0.0190 1
O O72 1 0.1167 0.9048 0.5235 1
O O73 1 0.1186 0.3813 0.7411 1
O O74 1 0.1343 0.1358 0.0201 1
O O75 1 0.1347 0.6377 0.7387 1
O O76 1 0.1408 0.1397 0.2244 1
O O77 1 0.1418 0.1221 0.7297 1
O O78 1 0.1472 0.6379 0.0113 1
O O79 1 0.1530 0.1509 0.5190 1
O O80 1 0.1624 0.6429 0.4949 1
O O81 1 0.2196 0.5090 0.8809 1
O O82 1 0.2205 0.9947 0.3730 1
O O83 1 0.2240 0.0058 0.8715 1
O O84 1 0.2814 0.4971 0.6279 1
O O85 1 0.2839 0.9907 0.1224 1
O O86 1 0.2882 0.0000 0.6281 1
O O87 1 0.2924 0.5170 0.1129 1
O O88 1 0.3289 0.8419 0.2506 1
O O89 1 0.3479 0.3688 0.4672 1
O O90 1 0.3494 0.5989 0.2899 1
O O91 1 0.3513 0.3461 0.2788 1
O O92 1 0.3536 0.8665 0.7579 1
O O93 1 0.3610 0.3571 0.7718 1
O O94 1 0.3616 0.3715 0.9803 1
O O95 1 0.3630 0.8465 0.5007 1
O O96 1 0.3668 0.8480 0.9838 1
O O97 1 0.3824 0.1209 0.9903 1
O O98 1 0.3961 0.5961 0.7727 1
O O99 1 0.3968 0.1175 0.7628 1
O O100 1 0.4000 0.1083 0.4812 1
O O101 1 0.4070 0.1066 0.2672 1
O O102 1 0.4629 0.2598 0.6220 1
O O103 1 0.4656 0.2527 0.1280 1
O O104 1 0.4682 0.7319 0.1191 1
O O105 1 0.5060 0.7665 0.3754 1
O O106 1 0.5148 0.7133 0.6334 1
O O107 1 0.5401 0.2482 0.8757 1
O O108 1 0.5411 0.7630 0.8731 1
O O109 1 0.5445 0.2576 0.3743 1
O O110 1 0.5774 0.4162 0.5044 1
O O111 1 0.5981 0.4039 0.2400 1
O O112 1 0.6070 0.3998 0.0145 1
O O113 1 0.6116 0.9024 0.0250 1
O O114 1 0.6122 0.8990 0.2351 1
O O115 1 0.6136 0.3845 0.7341 1
O O116 1 0.6172 0.9053 0.5222 1
O O117 1 0.6366 0.6448 0.2418 1
O O118 1 0.6372 0.1250 0.7283 1
O O119 1 0.6379 0.6484 0.0162 1
O O120 1 0.6434 0.1451 0.0198 1
O O121 1 0.6488 0.1560 0.5225 1
O O122 1 0.6505 0.1535 0.2283 1
O O123 1 0.6654 0.6528 0.4874 1
O O124 1 0.6978 0.5234 0.8719 1
O O125 1 0.7162 0.0097 0.3757 1
O O126 1 0.7290 0.9971 0.8751 1
O O127 1 0.7659 0.5260 0.6306 1
O O128 1 0.7773 0.4950 0.1196 1
O O129 1 0.7916 0.9946 0.1260 1
O O130 1 0.7959 0.9921 0.6249 1
O O131 1 0.8138 0.8222 0.7492 1
O O132 1 0.8451 0.3748 0.4763 1
O O133 1 0.8512 0.3592 0.2751 1
O O134 1 0.8533 0.8507 0.9961 1
O O135 1 0.8545 0.3591 0.9740 1
O O136 1 0.8614 0.8690 0.2672 1
O O137 1 0.8625 0.3400 0.7696 1
O O138 1 0.8627 0.8477 0.4776 1
O O139 1 0.8645 0.6043 0.3072 1
O O140 1 0.8897 0.5914 0.7749 1
O O141 1 0.8918 0.1075 0.9840 1
O O142 1 0.8963 0.6028 0.9782 1
O O143 1 0.8986 0.1092 0.4829 1
O O144 1 0.9003 0.1071 0.2682 1
O O145 1 0.9077 0.0956 0.7669 1
O O146 1 0.9555 0.2511 0.1237 1
O O147 1 0.9690 0.2514 0.6254 1
O O148 1 0.9790 0.7344 0.6243 1
O O149 1 0.9815 0.7109 0.1455 1
] | 0.062 | 0.087 | 0.0446 | 0.0835 |
MP | K4SrU3O12 | data_[K8Sr2U6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.7755]
_cell_length_b [8.7755]
_cell_length_c [8.7755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [K4SrU3O12]
_chemical_formula_sum '[K8 Sr2 U6 O24]'
_cell_volume [675.7909]
_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 8 0.2500 0.2500 0.2500 1
Sr Sr1 2 0.0000 0.0000 0.0000 1
U U2 6 0.0000 0.0000 0.5000 1
O O3 12 0.0000 0.0000 0.2783 1
O O4 12 0.0000 0.2500 0.5000 1
] | 2.068 | 0.0 | 0.4626 | 0.0 |
MP | Li2TiV2O6 | data_[Li4Ti2V4O12]
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
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 [13.0152]
_cell_length_b [2.9872]
_cell_length_c [6.0676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2TiV2O6]
_chemical_formula_sum '[Li4 Ti2 V4 O12]'
_cell_volume [229.2284]
_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 0.1624 0.5000 0.3192 1
Ti Ti1 2 0.0000 0.0000 0.5000 1
V V2 4 0.1622 0.5000 0.8466 1
O O3 4 0.0014 0.5000 0.7157 1
O O4 4 0.1559 0.0000 0.5988 1
O O5 4 0.1786 0.0000 0.0835 1
] | 1.29 | 0.036 | 0.3632 | 0.042 |
MP | Ba5B3CNO9 | data_[Ba20B12C4N4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
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 [C222_1]
_cell_length_a [10.5845]
_cell_length_b [15.0052]
_cell_length_c [8.0952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Ba5B3CNO9]
_chemical_formula_sum '[Ba20 B12 C4 N4 O36]'
_cell_volume [1285.7056]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1360 0.3706 0.0649 1
Ba Ba1 4 0.0000 0.1384 0.2500 1
Ba Ba2 4 0.0000 0.1451 0.7500 1
Ba Ba3 4 0.2410 0.5000 0.5000 1
B B4 8 0.1948 0.2902 0.4684 1
B B5 4 0.1274 0.0000 0.5000 1
C C6 4 0.0000 0.3842 0.7500 1
N N7 4 0.0000 0.4630 0.7500 1
O O8 8 0.1214 0.3514 0.3822 1
O O9 8 0.1450 0.2070 0.5079 1
O O10 8 0.1800 0.1879 0.0107 1
O O11 8 0.1915 0.0008 0.3492 1
O O12 4 0.0053 0.0000 0.0000 1
] | 3.335 | 0.023 | 0.5735 | 0.0295 |
MP | CsCrNiF6 | data_[Cs4Cr4Ni4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3798]
_cell_length_b [7.3852]
_cell_length_c [10.5089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsCrNiF6]
_chemical_formula_sum '[Cs4 Cr4 Ni4 F24]'
_cell_volume [572.7455]
_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 0.2500 0.1213 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
Ni Ni2 4 0.2500 0.2500 0.7500 1
F F3 16 0.1899 0.0508 0.6222 1
F F4 4 0.0000 0.2500 0.4348 1
F F5 4 0.0000 0.2500 0.8227 1
] | 3.202 | 0.0 | 0.5638 | 0.0 |
MP | Li2Si2NiO6 | data_[Li8Si8Ni4O24]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.8035]
_cell_length_b [9.5008]
_cell_length_c [9.4320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Si2NiO6]
_chemical_formula_sum '[Li8 Si8 Ni4 O24]'
_cell_volume [519.7588]
_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 0.0684 0.3290 0.8809 1
Si Si1 8 0.1682 0.0285 0.8685 1
Ni Ni2 4 0.0000 0.2570 0.2500 1
O O3 8 0.1295 0.3600 0.0863 1
O O4 8 0.2457 0.3803 0.6994 1
O O5 4 0.0000 0.0000 0.0000 1
O O6 4 0.0000 0.1152 0.7500 1
] | 3.546 | 0.073 | 0.5883 | 0.0729 |
MP | Li2Sn(BO3)2 | data_[Li4Sn2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1330]
_cell_length_b [6.7242]
_cell_length_c [8.2176]
_cell_angle_alpha [71.5573]
_cell_angle_beta [89.8327]
_cell_angle_gamma [89.4096]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Sn(BO3)2]
_chemical_formula_sum '[Li4 Sn2 B4 O12]'
_cell_volume [269.0523]
_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 0.1821 0.0747 0.1019 1
Li Li1 2 0.3691 0.2149 0.4031 1
Sn Sn2 2 0.1210 0.4237 0.7486 1
B B3 2 0.1439 0.8136 0.4496 1
B B4 2 0.3285 0.6563 0.1135 1
O O5 2 0.1022 0.2674 0.5793 1
O O6 2 0.1244 0.7972 0.0528 1
O O7 2 0.2445 0.4625 0.2216 1
O O8 2 0.2553 0.9822 0.3420 1
O O9 2 0.2720 0.6980 0.6042 1
O O10 2 0.4112 0.2951 0.9181 1
] | 2.498 | 0.108 | 0.5054 | 0.0985 |
MP | Cs2InSbCl6 | data_[Cs8In4Sb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3421]
_cell_length_b [11.3421]
_cell_length_c [11.3421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2InSbCl6]
_chemical_formula_sum '[Cs8 In4 Sb4 Cl24]'
_cell_volume [1459.0998]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2360 1
] | 1.373 | 0.061 | 0.3756 | 0.0635 |
MP | Li4ScFe3(SiO3)8 | data_[Li8Sc2Fe6Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
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 [P1]
_cell_length_a [7.3567]
_cell_length_b [9.5547]
_cell_length_c [13.9224]
_cell_angle_alpha [106.1796]
_cell_angle_beta [90.0653]
_cell_angle_gamma [110.1147]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4ScFe3(SiO3)8]
_chemical_formula_sum '[Li8 Sc2 Fe6 Si16 O48]'
_cell_volume [877.4192]
_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 0.0641 0.9365 0.3146 1
Li Li1 1 0.1886 0.8095 0.9358 1
Li Li2 1 0.3118 0.6861 0.5620 1
Li Li3 1 0.4380 0.5631 0.1883 1
Li Li4 1 0.5615 0.4384 0.8104 1
Li Li5 1 0.6884 0.3130 0.4370 1
Li Li6 1 0.8132 0.1890 0.0627 1
Li Li7 1 0.9393 0.0593 0.6842 1
Sc Sc8 1 0.0110 0.9892 0.1145 1
Sc Sc9 1 0.7621 0.2380 0.8627 1
Fe Fe10 1 0.2406 0.7596 0.1363 1
Fe Fe11 1 0.2603 0.7394 0.3648 1
Fe Fe12 1 0.4894 0.5112 0.3861 1
Fe Fe13 1 0.5113 0.4886 0.6133 1
Fe Fe14 1 0.7392 0.2607 0.6340 1
Fe Fe15 1 0.9905 0.0089 0.8840 1
Si Si16 1 0.0561 0.3553 0.2649 1
Si Si17 1 0.0921 0.3152 0.4772 1
Si Si18 1 0.1600 0.4350 0.7713 1
Si Si19 1 0.1984 0.3987 0.9871 1
Si Si20 1 0.3055 0.1007 0.5127 1
Si Si21 1 0.3402 0.0643 0.7252 1
Si Si22 1 0.4082 0.1845 0.0234 1
Si Si23 1 0.4458 0.1491 0.2388 1
Si Si24 1 0.5548 0.8482 0.7622 1
Si Si25 1 0.5891 0.8160 0.9765 1
Si Si26 1 0.6559 0.9347 0.2749 1
Si Si27 1 0.6918 0.8989 0.4879 1
Si Si28 1 0.8054 0.6026 0.0143 1
Si Si29 1 0.8409 0.5670 0.2284 1
Si Si30 1 0.9076 0.6854 0.5228 1
Si Si31 1 0.9443 0.6484 0.7362 1
O O32 1 0.0082 0.2868 0.3614 1
O O33 1 0.0160 0.7505 0.0450 1
O O34 1 0.0517 0.2169 0.1659 1
O O35 1 0.0532 0.7140 0.2557 1
O O36 1 0.0793 0.6597 0.4555 1
O O37 1 0.1182 0.5897 0.7633 1
O O38 1 0.1322 0.1598 0.4853 1
O O39 1 0.1683 0.0894 0.7926 1
O O40 1 0.1981 0.0363 0.9921 1
O O41 1 0.2044 0.5393 0.0859 1
O O42 1 0.2409 0.9958 0.2090 1
O O43 1 0.2411 0.4627 0.8880 1
O O44 1 0.2531 0.0327 0.6093 1
O O45 1 0.2641 0.5066 0.2967 1
O O46 1 0.3000 0.9604 0.4142 1
O O47 1 0.3036 0.4632 0.5051 1
O O48 1 0.3340 0.4110 0.7055 1
O O49 1 0.3731 0.3412 0.0141 1
O O50 1 0.3848 0.9116 0.7356 1
O O51 1 0.4175 0.8412 0.0443 1
O O52 1 0.4445 0.7869 0.2465 1
O O53 1 0.4522 0.2908 0.3369 1
O O54 1 0.4850 0.7465 0.4561 1
O O55 1 0.4880 0.2139 0.1404 1
O O56 1 0.5027 0.7821 0.8598 1
O O57 1 0.5130 0.2528 0.5443 1
O O58 1 0.5465 0.7082 0.6629 1
O O59 1 0.5487 0.2140 0.7513 1
O O60 1 0.5807 0.1579 0.9581 1
O O61 1 0.6209 0.0916 0.2656 1
O O62 1 0.6335 0.6643 0.9888 1
O O63 1 0.6683 0.5927 0.2952 1
O O64 1 0.6965 0.5367 0.4949 1
O O65 1 0.6983 0.0392 0.5867 1
O O66 1 0.7370 0.4961 0.7040 1
O O67 1 0.7400 0.9665 0.3912 1
O O68 1 0.7575 0.5360 0.1119 1
O O69 1 0.7648 0.9970 0.7926 1
O O70 1 0.7978 0.4643 0.9146 1
O O71 1 0.7986 0.9647 0.0019 1
O O72 1 0.8257 0.9062 0.2079 1
O O73 1 0.8660 0.8403 0.5149 1
O O74 1 0.8806 0.4126 0.2385 1
O O75 1 0.9192 0.3409 0.5436 1
O O76 1 0.9501 0.2861 0.7408 1
O O77 1 0.9505 0.7877 0.8356 1
O O78 1 0.9928 0.7152 0.6388 1
O O79 1 0.9931 0.2456 0.9570 1
] | 2.765 | 0.01 | 0.529 | 0.0152 |
MP | Zn2InCuS4 | data_[Zn4In2Cu2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.5092]
_cell_length_b [5.5092]
_cell_length_c [11.0270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Zn2InCuS4]
_chemical_formula_sum '[Zn4 In2 Cu2 S8]'
_cell_volume [334.6814]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.5000 0.2500 1
In In1 2 0.0000 0.0000 0.5000 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
S S3 8 0.2358 0.7642 0.8714 1
] | 0.725 | 0.006 | 0.2599 | 0.0101 |
MP | K2Cr2Cd(H2O5)2 | data_[K2Cr2Cd1H4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
Cd 1.6900 1.5500 1.0900
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 [6.0445]
_cell_length_b [6.5093]
_cell_length_c [7.7446]
_cell_angle_alpha [109.8295]
_cell_angle_beta [96.4742]
_cell_angle_gamma [109.8701]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2Cr2Cd(H2O5)2]
_chemical_formula_sum '[K2 Cr2 Cd1 H4 O10]'
_cell_volume [260.4713]
_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 0.3517 0.7053 0.2442 1
Cr Cr1 2 0.3237 0.6508 0.7598 1
Cd Cd2 1 0.0000 0.0000 0.0000 1
H H3 2 0.0645 0.1498 0.6863 1
H H4 2 0.1217 0.1270 0.4005 1
O O5 2 0.0644 0.9723 0.2875 1
O O6 2 0.1147 0.6828 0.8813 1
O O7 2 0.2341 0.3598 0.6205 1
O O8 2 0.3564 0.8084 0.6320 1
O O9 2 0.4101 0.2634 0.0859 1
] | 2.79 | 0.0 | 0.5311 | 0.0 |
MP | SiO2 | data_[Si32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5192]
_cell_length_b [14.1986]
_cell_length_c [16.0499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si32 O64]'
_cell_volume [1941.3989]
_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
[
Si Si0 8 0.0561 0.1412 0.4677 1
Si Si1 8 0.0902 0.0266 0.6296 1
Si Si2 8 0.1125 0.0304 0.2209 1
Si Si3 8 0.1749 0.6418 0.8406 1
O O4 8 0.0240 0.5720 0.8397 1
O O5 8 0.0360 0.5350 0.2942 1
O O6 8 0.0608 0.1137 0.5660 1
O O7 8 0.0690 0.5743 0.5815 1
O O8 8 0.2083 0.1184 0.2625 1
O O9 8 0.2315 0.5336 0.1656 1
O O10 8 0.2317 0.1272 0.4284 1
O O11 4 0.0013 0.7500 0.5420 1
O O12 4 0.1153 0.7500 0.8317 1
] | 5.883 | 0.024 | 0.7141 | 0.0305 |
MP | Sr11(Ge2N3)2 | data_[Sr22Ge8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [7.3271]
_cell_length_b [7.3271]
_cell_length_c [18.8533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [Sr11(Ge2N3)2]
_chemical_formula_sum '[Sr22 Ge8 N12]'
_cell_volume [1012.1729]
_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 8 0.1721 0.3279 0.5990 1
Sr Sr1 8 0.2211 0.2789 0.1298 1
Sr Sr2 4 0.0000 0.0000 0.2738 1
Sr Sr3 2 0.0000 0.0000 0.0000 1
Ge Ge4 4 0.0000 0.5000 0.2584 1
Ge Ge5 2 0.0000 0.0000 0.5000 1
Ge Ge6 2 0.0000 0.5000 0.0000 1
N N7 8 0.1446 0.3554 0.3170 1
N N8 4 0.0000 0.0000 0.1440 1
] | 0.177 | 0.018 | 0.0989 | 0.0243 |
MP | SrH6C2S2N2O3 | data_[Sr4H24C8S8N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5412]
_cell_length_b [7.1638]
_cell_length_c [15.9640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrH6C2S2N2O3]
_chemical_formula_sum '[Sr4 H24 C8 S8 N8 O12]'
_cell_volume [921.8855]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.3428 0.7469 0.9515 1
H H1 4 0.0233 0.6808 0.7407 1
H H2 4 0.0498 0.2133 0.6922 1
H H3 4 0.1572 0.7360 0.5747 1
H H4 4 0.2364 0.5650 0.0923 1
H H5 4 0.3220 0.5096 0.7698 1
H H6 4 0.4385 0.6835 0.7959 1
C C7 4 0.2386 0.2379 0.4571 1
C C8 4 0.3867 0.1037 0.8071 1
S S9 4 0.1028 0.1009 0.9349 1
S S10 4 0.3036 0.2066 0.6993 1
N N11 4 0.3400 0.1222 0.4734 1
N N12 4 0.4463 0.0323 0.8864 1
O O13 4 0.0528 0.6858 0.8098 1
O O14 4 0.2218 0.6839 0.0580 1
O O15 4 0.3450 0.6353 0.7991 1
] | 4.398 | 0.111 | 0.6412 | 0.1005 |
MP | ZnGeP2 | data_[Zn4Ge4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.5041]
_cell_length_b [5.5041]
_cell_length_c [10.8434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [ZnGeP2]
_chemical_formula_sum '[Zn4 Ge4 P8]'
_cell_volume [328.4995]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Ge Ge1 4 0.0000 0.0000 0.5000 1
P P2 8 0.2459 0.2500 0.6250 1
] | 1.178 | 0.0 | 0.3455 | 0.0 |
MP | BaBSbS4 | data_[Ba4B4Sb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9533]
_cell_length_b [6.2639]
_cell_length_c [11.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaBSbS4]
_chemical_formula_sum '[Ba4 B4 Sb4 S16]'
_cell_volume [741.8034]
_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 0.0160 0.7500 0.8330 1
B B1 4 0.1922 0.2500 0.5495 1
Sb Sb2 4 0.1899 0.7500 0.4597 1
S S3 8 0.2078 0.0024 0.6284 1
S S4 4 0.0753 0.2500 0.9086 1
S S5 4 0.1699 0.2500 0.3999 1
] | 2.342 | 0.0 | 0.4906 | 0.0 |
MP | Na2Sr(PO3)4 | data_[Na4Sr2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [9.9736]
_cell_length_b [9.9736]
_cell_length_c [5.0562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [Na2Sr(PO3)4]
_chemical_formula_sum '[Na4 Sr2 P8 O24]'
_cell_volume [502.9538]
_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 0.5000 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
P P2 8 0.0000 0.2879 0.0000 1
O O3 16 0.0606 0.2137 0.7718 1
O O4 8 0.1099 0.3901 0.1304 1
] | 5.333 | 0.002 | 0.6893 | 0.0042 |
MP | LiY(MoO4)2 | data_[Li2Y2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0483]
_cell_length_b [6.7480]
_cell_length_c [9.9047]
_cell_angle_alpha [98.1153]
_cell_angle_beta [100.9672]
_cell_angle_gamma [110.3883]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiY(MoO4)2]
_chemical_formula_sum '[Li2 Y2 Mo4 O16]'
_cell_volume [302.5069]
_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 0.3184 0.1649 0.9508 1
Y Y1 2 0.1913 0.3158 0.5670 1
Mo Mo2 2 0.0515 0.3898 0.1879 1
Mo Mo3 2 0.4423 0.0699 0.2994 1
O O4 2 0.0417 0.3806 0.7641 1
O O5 2 0.1626 0.0558 0.1513 1
O O6 2 0.2130 0.6896 0.5978 1
O O7 2 0.2283 0.0169 0.4313 1
O O8 2 0.2369 0.4326 0.0564 1
O O9 2 0.3068 0.8302 0.8833 1
O O10 2 0.3333 0.4210 0.3572 1
O O11 2 0.4372 0.1478 0.7305 1
] | 2.972 | 0.072 | 0.546 | 0.0722 |
MP | NaNiO2 | data_[Na2Ni2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [2.8555]
_cell_length_b [10.6543]
_cell_length_c [3.0489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaNiO2]
_chemical_formula_sum '[Na2 Ni2 O4]'
_cell_volume [82.0628]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3081 0.7500 0.6328 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
O O2 4 0.3621 0.0980 0.7220 1
] | 0.691 | 0.013 | 0.2522 | 0.0188 |
MP | Li3Ti(PO4)2 | data_[Li12Ti4P8O32]
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 [P2_1/c]
_cell_length_a [4.9939]
_cell_length_b [18.0280]
_cell_length_c [7.8352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Ti(PO4)2]
_chemical_formula_sum '[Li12 Ti4 P8 O32]'
_cell_volume [570.2247]
_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 0.0345 0.0508 0.2933 1
Li Li1 4 0.2850 0.6225 0.0040 1
Li Li2 4 0.3793 0.1988 0.6894 1
Ti Ti3 4 0.1939 0.1268 0.9886 1
P P4 4 0.1038 0.7146 0.2858 1
P P5 4 0.4972 0.5364 0.7263 1
O O6 4 0.0290 0.6719 0.0949 1
O O7 4 0.1300 0.6995 0.7604 1
O O8 4 0.1683 0.5658 0.5242 1
O O9 4 0.1768 0.1988 0.1850 1
O O10 4 0.2003 0.0603 0.7757 1
O O11 4 0.4468 0.6917 0.4898 1
O O12 4 0.4571 0.0662 0.5776 1
O O13 4 0.4952 0.5511 0.2734 1
] | 0.235 | 0.075 | 0.1216 | 0.0745 |
MP | LiIn2CuTe4 | data_[Li2In4Cu2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.3786]
_cell_length_b [6.3786]
_cell_length_c [12.7370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiIn2CuTe4]
_chemical_formula_sum '[Li2 In4 Cu2 Te8]'
_cell_volume [518.2229]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
In In1 2 0.0000 0.0000 0.5000 1
In In2 2 0.0000 0.5000 0.2500 1
Cu Cu3 2 0.0000 0.5000 0.7500 1
Te Te4 8 0.2269 0.2592 0.8709 1
] | 1.058 | 0.005 | 0.3252 | 0.0088 |
MP | BaSrMn2O6 | data_[Ba2Sr2Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6460]
_cell_length_b [5.6460]
_cell_length_c [9.2762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaSrMn2O6]
_chemical_formula_sum '[Ba2 Sr2 Mn4 O12]'
_cell_volume [256.0825]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Sr Sr1 2 0.3333 0.6667 0.7500 1
Mn Mn2 4 0.3333 0.6667 0.1116 1
O O3 6 0.0000 0.5000 0.0000 1
O O4 6 0.1851 0.3702 0.2500 1
] | 0.789 | 0.013 | 0.2737 | 0.0188 |
MP | Au3F8 | data_[Au6F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5971]
_cell_length_b [10.9413]
_cell_length_c [8.0061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.1791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Au3F8]
_chemical_formula_sum '[Au6 F16]'
_cell_volume [363.3289]
_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
[
Au Au0 4 0.3460 0.1800 0.5364 1
Au Au1 2 0.5000 0.0000 0.0000 1
F F2 4 0.0881 0.2343 0.7494 1
F F3 4 0.1472 0.0238 0.3887 1
F F4 4 0.3668 0.5978 0.6597 1
F F5 4 0.4566 0.6575 0.3143 1
] | 0.543 | 0.0 | 0.2164 | 0.0 |
MP | Rb3InS3 | data_[Rb12In4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0584]
_cell_length_b [13.8087]
_cell_length_c [8.0351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3InS3]
_chemical_formula_sum '[Rb12 In4 S12]'
_cell_volume [984.9767]
_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 0.2528 0.0000 1
Rb Rb1 4 0.0000 0.3207 0.5000 1
Rb Rb2 4 0.1127 0.0000 0.3535 1
In In3 4 0.1753 0.5000 0.1466 1
S S4 8 0.1986 0.1468 0.7256 1
S S5 4 0.1011 0.5000 0.8228 1
] | 2.267 | 0.0 | 0.4832 | 0.0 |
MP | Fe3Ni2Sb(PO4)6 | data_[Fe9Ni6Sb3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [8.6347]
_cell_length_b [8.6347]
_cell_length_c [20.6736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Fe3Ni2Sb(PO4)6]
_chemical_formula_sum '[Fe9 Ni6 Sb3 P18 O72]'
_cell_volume [1334.8687]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 3 0.0000 0.0000 0.1453 1
Fe Fe1 3 0.0000 0.0000 0.3553 1
Fe Fe2 3 0.0000 0.0000 0.6431 1
Ni Ni3 3 0.0000 0.0000 0.0063 1
Ni Ni4 3 0.0000 0.0000 0.4995 1
Sb Sb5 3 0.0000 0.0000 0.8572 1
P P6 9 0.0044 0.7079 0.2490 1
P P7 9 0.0358 0.3668 0.4150 1
O O8 9 0.0015 0.8012 0.3107 1
O O9 9 0.0020 0.2011 0.8127 1
O O10 9 0.0156 0.1805 0.4252 1
O O11 9 0.0158 0.8372 0.9241 1
O O12 9 0.1395 0.6758 0.8546 1
O O13 9 0.1435 0.4679 0.3565 1
O O14 9 0.1659 0.6788 0.2409 1
O O15 9 0.1673 0.4841 0.7424 1
] | 2.381 | 0.027 | 0.4944 | 0.0335 |
MP | Li3V2F8 | data_[Li6V4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1240]
_cell_length_b [5.4439]
_cell_length_c [9.4946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3V2F8]
_chemical_formula_sum '[Li6 V4 F16]'
_cell_volume [315.6754]
_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 0.1249 0.0208 0.2236 1
Li Li1 2 0.5000 0.0000 0.0000 1
V V2 4 0.3737 0.5107 0.1278 1
F F3 4 0.1007 0.1376 0.6909 1
F F4 4 0.2391 0.6613 0.5754 1
F F5 4 0.3339 0.1527 0.4317 1
F F6 4 0.4575 0.6811 0.3169 1
] | 0.475 | 0.068 | 0.1982 | 0.069 |
MP | LiZnSO4F | data_[Li4Zn4S4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5648]
_cell_length_b [6.3750]
_cell_length_c [7.5792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiZnSO4F]
_chemical_formula_sum '[Li4 Zn4 S4 O16 F4]'
_cell_volume [365.5161]
_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
Zn Zn1 4 0.1419 0.2500 0.2945 1
S S2 4 0.1317 0.7500 0.3585 1
O O3 8 0.1318 0.5631 0.2387 1
O O4 4 0.0304 0.2500 0.5341 1
O O5 4 0.2067 0.2500 0.9704 1
F F6 4 0.0995 0.7500 0.8638 1
] | 4.207 | 0.0 | 0.6302 | 0.0 |
MP | Ga2Te2Br7 | data_[Ga8Te8Br28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4732]
_cell_length_b [11.7388]
_cell_length_c [14.3764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8659]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ga2Te2Br7]
_chemical_formula_sum '[Ga8 Te8 Br28]'
_cell_volume [1746.3588]
_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 0.0945 0.1831 0.1805 1
Ga Ga1 4 0.2836 0.6083 0.3358 1
Te Te2 4 0.3505 0.0575 0.5485 1
Te Te3 4 0.4196 0.0363 0.3733 1
Br Br4 4 0.0138 0.1456 0.6155 1
Br Br5 4 0.0703 0.5325 0.3669 1
Br Br6 4 0.1332 0.1772 0.3475 1
Br Br7 4 0.2548 0.7420 0.2159 1
Br Br8 4 0.2758 0.1185 0.1203 1
Br Br9 4 0.3806 0.0605 0.7846 1
Br Br10 4 0.3874 0.6703 0.4806 1
] | 1.008 | 0.0 | 0.3163 | 0.0 |
MP | Zr2Bi2O7 | data_[Zr16Bi16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.8264]
_cell_length_b [10.8264]
_cell_length_c [10.8264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zr2Bi2O7]
_chemical_formula_sum '[Zr16 Bi16 O56]'
_cell_volume [1268.9612]
_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
[
Zr Zr0 16 0.1250 0.1250 0.6250 1
Bi Bi1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2906 1
O O3 8 0.0000 0.0000 0.0000 1
] | 2.86 | 0.057 | 0.5369 | 0.0602 |
MP | YNbO4 | data_[Y4Nb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.2595]
_cell_length_b [5.2595]
_cell_length_c [11.1666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [YNbO4]
_chemical_formula_sum '[Y4 Nb4 O16]'
_cell_volume [308.8965]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.0000 1
Nb Nb1 4 0.0000 0.0000 0.5000 1
O O2 16 0.1754 0.2530 0.4110 1
] | 3.649 | 0.003 | 0.5953 | 0.0058 |
MP | Li2MnF4 | data_[Li4Mn2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.2862]
_cell_length_b [8.7686]
_cell_length_c [8.7529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li2MnF4]
_chemical_formula_sum '[Li4 Mn2 F8]'
_cell_volume [252.2185]
_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 0.0187 0.2542 1
Li Li1 2 0.0000 0.4956 0.7311 1
Mn Mn2 2 0.5000 0.2493 0.4998 1
F F3 2 0.0000 0.1345 0.6113 1
F F4 2 0.0000 0.3613 0.3842 1
F F5 2 0.5000 0.0801 0.3245 1
F F6 2 0.5000 0.4245 0.6690 1
] | 3.741 | 0.069 | 0.6014 | 0.0698 |
MP | Rb2FeC5N6O | data_[Rb8Fe4C20N24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
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_12_12_1]
_cell_length_a [5.6478]
_cell_length_b [12.5475]
_cell_length_c [15.9806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Rb2FeC5N6O]
_chemical_formula_sum '[Rb8 Fe4 C20 N24 O4]'
_cell_volume [1132.4833]
_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 0.0213 0.1833 0.6076 1
Rb Rb1 4 0.0284 0.1317 0.1468 1
Fe Fe2 4 0.2315 0.5305 0.6202 1
C C3 4 0.0539 0.5882 0.1140 1
C C4 4 0.0642 0.4139 0.2065 1
C C5 4 0.0684 0.4009 0.0385 1
C C6 4 0.0742 0.4548 0.5320 1
C C7 4 0.0848 0.4433 0.7043 1
N N8 4 0.0052 0.3883 0.7567 1
N N9 4 0.0166 0.9084 0.0230 1
N N10 4 0.0390 0.6299 0.6251 1
N N11 4 0.0526 0.8549 0.5091 1
N N12 4 0.0557 0.8779 0.2406 1
N N13 4 0.0695 0.1632 0.3900 1
O O14 4 0.0913 0.2003 0.8707 1
] | 2.806 | 0.527 | 0.5324 | 0.3061 |
MP | CsZn4P3 | data_[Cs1Zn4P3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.1012]
_cell_length_b [4.1012]
_cell_length_c [10.4097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsZn4P3]
_chemical_formula_sum '[Cs1 Zn4 P3]'
_cell_volume [175.0881]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.5000 1
Zn Zn1 4 0.0000 0.5000 0.1530 1
P P2 2 0.5000 0.5000 0.2765 1
P P3 1 0.0000 0.0000 0.0000 1
] | 0.12 | 0.0 | 0.074 | 0.0 |
MP | Cs2HfCl6 | data_[Cs8Hf4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hf 1.3000 1.5500 0.8500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.7007]
_cell_length_b [10.7007]
_cell_length_c [10.7007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2HfCl6]
_chemical_formula_sum '[Cs8 Hf4 Cl24]'
_cell_volume [1225.2992]
_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
Hf Hf1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2307 1
] | 4.228 | 0.0 | 0.6314 | 0.0 |
MP | Li6Sn5(P2O7)4 | data_[Li12Sn10P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6267]
_cell_length_b [11.4198]
_cell_length_c [13.6526]
_cell_angle_alpha [77.4493]
_cell_angle_beta [74.8376]
_cell_angle_gamma [67.1007]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6Sn5(P2O7)4]
_chemical_formula_sum '[Li12 Sn10 P16 O56]'
_cell_volume [1323.1683]
_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 0.0400 0.8716 0.5755 1
Li Li1 2 0.0505 0.8728 0.0510 1
Li Li2 2 0.1747 0.0572 0.2476 1
Li Li3 2 0.4189 0.7043 0.1559 1
Li Li4 2 0.4379 0.6540 0.6720 1
Li Li5 1 0.0000 0.5000 0.0000 1
Li Li6 1 0.0000 0.5000 0.5000 1
Sn Sn7 2 0.1942 0.0021 0.7521 1
Sn Sn8 2 0.2602 0.2678 0.5712 1
Sn Sn9 2 0.2657 0.2580 0.0783 1
Sn Sn10 2 0.4032 0.7059 0.4029 1
Sn Sn11 2 0.4136 0.6945 0.8990 1
P P12 2 0.1028 0.7024 0.2828 1
P P13 2 0.1056 0.6991 0.7830 1
P P14 2 0.2243 0.5813 0.5954 1
P P15 2 0.2251 0.5804 0.0943 1
P P16 2 0.2819 0.9921 0.4863 1
P P17 2 0.2863 0.9850 0.0050 1
P P18 2 0.3207 0.2100 0.3407 1
P P19 2 0.3352 0.1875 0.8421 1
O O20 2 0.0021 0.3338 0.6198 1
O O21 2 0.0037 0.3298 0.1192 1
O O22 2 0.0356 0.8428 0.2305 1
O O23 2 0.0460 0.8359 0.7267 1
O O24 2 0.1141 0.6080 0.2051 1
O O25 2 0.1174 0.6002 0.7079 1
O O26 2 0.1482 0.9992 0.9600 1
O O27 2 0.1593 0.9953 0.4320 1
O O28 2 0.1792 0.4876 0.0568 1
O O29 2 0.1816 0.4879 0.5548 1
O O30 2 0.1834 0.7130 0.5283 1
O O31 2 0.1908 0.7098 0.0241 1
O O32 2 0.2011 0.2976 0.4193 1
O O33 2 0.2077 0.0681 0.5811 1
O O34 2 0.2197 0.2825 0.9145 1
O O35 2 0.2349 0.0604 0.0967 1
O O36 2 0.2502 0.1865 0.2627 1
O O37 2 0.2586 0.1635 0.7651 1
O O38 2 0.2686 0.6741 0.2929 1
O O39 2 0.2727 0.6630 0.7969 1
O O40 2 0.3840 0.8446 0.0292 1
O O41 2 0.3882 0.8563 0.5148 1
O O42 2 0.3888 0.0679 0.4083 1
O O43 2 0.3943 0.5363 0.6050 1
O O44 2 0.3948 0.5343 0.1065 1
O O45 2 0.3956 0.0476 0.9132 1
O O46 2 0.4595 0.2517 0.2944 1
O O47 2 0.4781 0.2198 0.7869 1
] | 2.678 | 0.067 | 0.5215 | 0.0682 |
MP | K2NaAg3(CN)6 | data_[K2Na1Ag3C6N6]
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
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [7.1888]
_cell_length_b [7.1888]
_cell_length_c [8.6501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [K2NaAg3(CN)6]
_chemical_formula_sum '[K2 Na1 Ag3 C6 N6]'
_cell_volume [387.1304]
_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 0.3333 0.6667 0.5000 1
Na Na1 1 0.0000 0.0000 0.5000 1
Ag Ag2 3 0.0000 0.5000 0.0000 1
C C3 6 0.0000 0.3664 0.2100 1
N N4 6 0.0000 0.2961 0.3325 1
] | 2.726 | 0.209 | 0.5257 | 0.1611 |
MP | Ni5Te4(ClO6)2 | data_[Ni20Te16Cl8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.8550]
_cell_length_b [5.3106]
_cell_length_c [16.4166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ni5Te4(ClO6)2]
_chemical_formula_sum '[Ni20 Te16 Cl8 O48]'
_cell_volume [1416.4219]
_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
[
Ni Ni0 8 0.0088 0.2180 0.1210 1
Ni Ni1 8 0.0906 0.2137 0.9732 1
Ni Ni2 4 0.0000 0.2403 0.7500 1
Te Te3 8 0.1256 0.3214 0.6380 1
Te Te4 8 0.1478 0.2900 0.3799 1
Cl Cl5 8 0.2362 0.3137 0.0930 1
O O6 8 0.0404 0.1658 0.6433 1
O O7 8 0.0645 0.4910 0.8687 1
O O8 8 0.0704 0.3779 0.0692 1
O O9 8 0.0769 0.0121 0.3552 1
O O10 8 0.0973 0.1486 0.5201 1
O O11 8 0.1163 0.3363 0.2499 1
] | 3.04 | 0.001 | 0.5514 | 0.0024 |
MP | YP5O14 | data_[Y8P40O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0498]
_cell_length_b [12.9427]
_cell_length_c [12.6228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [YP5O14]
_chemical_formula_sum '[Y8 P40 O112]'
_cell_volume [2131.2294]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0321 0.7500 1
Y Y1 4 0.0000 0.4788 0.7500 1
P P2 8 0.0240 0.1510 0.0335 1
P P3 8 0.1460 0.4673 0.5003 1
P P4 8 0.1483 0.3319 0.1047 1
P P5 8 0.1784 0.2510 0.7586 1
P P6 8 0.1819 0.1364 0.3904 1
O O7 8 0.0248 0.1039 0.9267 1
O O8 8 0.0595 0.0952 0.1314 1
O O9 8 0.0765 0.4355 0.5865 1
O O10 8 0.0854 0.2604 0.0246 1
O O11 8 0.0892 0.3726 0.1935 1
O O12 8 0.0920 0.1974 0.4443 1
O O13 8 0.1146 0.4644 0.3870 1
O O14 8 0.1166 0.3440 0.7821 1
O O15 8 0.1299 0.1504 0.7310 1
O O16 8 0.1518 0.0495 0.3207 1
O O17 8 0.1936 0.4167 0.0287 1
O O18 8 0.2414 0.2273 0.3363 1
O O19 8 0.2432 0.2628 0.1384 1
O O20 8 0.2494 0.1018 0.4906 1
] | 5.448 | 0.0 | 0.6947 | 0.0 |
MP | LiCuCO3 | data_[Li4Cu4C4O12]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2652]
_cell_length_b [7.9252]
_cell_length_c [7.2769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCuCO3]
_chemical_formula_sum '[Li4 Cu4 C4 O12]'
_cell_volume [277.1117]
_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 0.1426 0.7407 0.2529 1
Cu Cu1 4 0.2958 0.0156 0.0524 1
C C2 4 0.2481 0.1403 0.6747 1
O O3 4 0.0923 0.2418 0.0589 1
O O4 4 0.1293 0.0304 0.7483 1
O O5 4 0.4856 0.6361 0.7777 1
] | 1.754 | 0.109 | 0.4266 | 0.0992 |
MP | K3Al3Si3O16 | data_[K6Al6Si6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2885]
_cell_length_b [9.3025]
_cell_length_c [9.3314]
_cell_angle_alpha [89.6497]
_cell_angle_beta [89.4973]
_cell_angle_gamma [89.1589]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K3Al3Si3O16]
_chemical_formula_sum '[K6 Al6 Si6 O32]'
_cell_volume [806.1598]
_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 1 0.2010 0.8255 0.8060 1
K K1 1 0.2115 0.1842 0.1643 1
K K2 1 0.3576 0.3289 0.6578 1
K K3 1 0.6981 0.3263 0.3074 1
K K4 1 0.7088 0.6753 0.6726 1
K K5 1 0.8513 0.8309 0.1652 1
Al Al6 1 0.0270 0.5055 0.2366 1
Al Al7 1 0.0310 0.5020 0.7361 1
Al Al8 1 0.2782 0.9989 0.4859 1
Al Al9 1 0.5211 0.7565 0.9956 1
Al Al10 1 0.5380 0.2535 0.9799 1
Al Al11 1 0.7746 0.0066 0.4922 1
Si Si12 1 0.0236 0.2565 0.4888 1
Si Si13 1 0.0314 0.7531 0.4849 1
Si Si14 1 0.2786 0.5045 0.9836 1
Si Si15 1 0.5242 0.0036 0.7372 1
Si Si16 1 0.5315 0.0046 0.2370 1
Si Si17 1 0.7804 0.5060 0.9907 1
O O18 1 0.0527 0.6592 0.3392 1
O O19 1 0.0628 0.3545 0.6252 1
O O20 1 0.1067 0.1242 0.8720 1
O O21 1 0.1579 0.1453 0.4572 1
O O22 1 0.1685 0.4686 0.1165 1
O O23 1 0.1753 0.8456 0.5169 1
O O24 1 0.1893 0.5301 0.8341 1
O O25 1 0.3669 0.6514 0.0135 1
O O26 1 0.3790 0.0299 0.6406 1
O O27 1 0.3793 0.4582 0.3420 1
O O28 1 0.3839 0.3644 0.9595 1
O O29 1 0.3842 0.9929 0.3315 1
O O30 1 0.4115 0.6433 0.4857 1
O O31 1 0.4159 0.5917 0.3568 1
O O32 1 0.4931 0.8674 0.8443 1
O O33 1 0.5096 0.1447 0.1317 1
O O34 1 0.5537 0.1523 0.8228 1
O O35 1 0.5610 0.8576 0.1468 1
O O36 1 0.6601 0.9604 0.6335 1
O O37 1 0.6602 0.3512 0.5940 1
O O38 1 0.6728 0.6451 0.9605 1
O O39 1 0.6742 0.0335 0.3347 1
O O40 1 0.6832 0.3644 0.0186 1
O O41 1 0.8679 0.5374 0.1387 1
O O42 1 0.8761 0.1637 0.5184 1
O O43 1 0.8836 0.4882 0.8514 1
O O44 1 0.8919 0.8603 0.4592 1
O O45 1 0.8972 0.8715 0.8697 1
O O46 1 0.9073 0.1220 0.0024 1
O O47 1 0.9662 0.1290 0.8762 1
O O48 1 0.9974 0.3513 0.3423 1
O O49 1 0.9993 0.6549 0.6274 1
] | 0.029 | 0.505 | 0.0246 | 0.2977 |
MP | Pb2BrOF | data_[Pb8Br4O4F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [5.9103]
_cell_length_b [13.1875]
_cell_length_c [5.9385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [Pb2BrOF]
_chemical_formula_sum '[Pb8 Br4 O4 F4]'
_cell_volume [462.8567]
_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 8 0.0000 0.0985 0.7809 1
Br Br1 4 0.0000 0.2500 0.2291 1
O O2 4 0.2500 0.0000 0.0000 1
F F3 4 0.2500 0.0000 0.5000 1
] | 2.333 | 0.0 | 0.4897 | 0.0 |
MP | Li2MnFe(BO3)2 | data_[Li4Mn2Fe2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2156]
_cell_length_b [5.2379]
_cell_length_c [10.4858]
_cell_angle_alpha [90.8705]
_cell_angle_beta [90.9953]
_cell_angle_gamma [119.7495]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MnFe(BO3)2]
_chemical_formula_sum '[Li4 Mn2 Fe2 B4 O12]'
_cell_volume [248.5722]
_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 0.3360 0.3452 0.9173 1
Li Li1 1 0.3526 0.3418 0.4169 1
Li Li2 1 0.6524 0.6752 0.1694 1
Li Li3 1 0.6774 0.6521 0.6665 1
Mn Mn4 1 0.0017 0.3269 0.6322 1
Mn Mn5 1 0.6683 0.0039 0.8854 1
Fe Fe6 1 0.0183 0.6745 0.3795 1
Fe Fe7 1 0.3156 0.0018 0.1327 1
B B8 1 0.0017 0.6652 0.8777 1
B B9 1 0.3401 0.9979 0.6242 1
B B10 1 0.6687 0.0058 0.3740 1
B B11 1 0.9959 0.3366 0.1282 1
O O12 1 0.0364 0.4228 0.8469 1
O O13 1 0.0685 0.7479 0.5936 1
O O14 1 0.2439 0.9289 0.9211 1
O O15 1 0.2708 0.3587 0.1146 1
O O16 1 0.3698 0.2734 0.6096 1
O O17 1 0.4171 0.0305 0.3450 1
O O18 1 0.5786 0.9682 0.6671 1
O O19 1 0.6535 0.7364 0.3607 1
O O20 1 0.7270 0.6408 0.8615 1
O O21 1 0.7407 0.0678 0.0995 1
O O22 1 0.9292 0.2567 0.4145 1
O O23 1 0.9763 0.5818 0.1657 1
] | 3.155 | 0.005 | 0.5602 | 0.0088 |
MP | Li2V3O8 | data_[Li8V12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.3150]
_cell_length_b [8.3682]
_cell_length_c [8.3850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li2V3O8]
_chemical_formula_sum '[Li8 V12 O32]'
_cell_volume [583.4401]
_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 0.0024 0.4991 0.9957 1
Li Li1 4 0.2500 0.7501 0.2462 1
V V2 4 0.1242 0.3768 0.3830 1
V V3 4 0.1354 0.8889 0.8750 1
V V4 4 0.1442 0.6327 0.6164 1
O O5 4 0.0951 0.8593 0.1005 1
O O6 4 0.1072 0.8438 0.6485 1
O O7 4 0.1080 0.0939 0.8580 1
O O8 4 0.1168 0.3925 0.6163 1
O O9 4 0.1346 0.6142 0.4059 1
O O10 4 0.1422 0.6362 0.8639 1
O O11 4 0.1464 0.3838 0.1456 1
O O12 4 0.1553 0.1343 0.3867 1
] | 1.67 | 0.047 | 0.4161 | 0.0518 |
MP | Nd2Ti4O11 | data_[Nd8Ti16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7069]
_cell_length_b [5.1281]
_cell_length_c [12.8432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8879]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd2Ti4O11]
_chemical_formula_sum '[Nd8 Ti16 O44]'
_cell_volume [854.1485]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1994 0.0015 0.5943 1
Ti Ti1 8 0.0324 0.4486 0.4031 1
Ti Ti2 8 0.1087 0.0519 0.8108 1
O O3 8 0.0429 0.1442 0.1679 1
O O4 8 0.0678 0.3552 0.5570 1
O O5 8 0.1404 0.2755 0.9390 1
O O6 8 0.1599 0.2306 0.4024 1
O O7 8 0.2165 0.8362 0.2765 1
O O8 4 0.0000 0.3430 0.7500 1
] | 3.091 | 0.0 | 0.5553 | 0.0 |
MP | Ba2NdAlO5 | data_[Ba4Nd2Al2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.4342]
_cell_length_b [6.2196]
_cell_length_c [7.6209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7695]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba2NdAlO5]
_chemical_formula_sum '[Ba4 Nd2 Al2 O10]'
_cell_volume [311.7918]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1359 0.7402 0.3960 1
Ba Ba1 2 0.3078 0.2442 0.1435 1
Nd Nd2 2 0.4019 0.2388 0.6640 1
Al Al3 2 0.1683 0.7270 0.8365 1
O O4 2 0.0932 0.2603 0.3443 1
O O5 2 0.2246 0.7521 0.0904 1
O O6 2 0.2351 0.4629 0.7929 1
O O7 2 0.3051 0.9244 0.7747 1
O O8 2 0.4994 0.5020 0.5118 1
] | 3.691 | 0.013 | 0.5981 | 0.0188 |
MP | C18BrF13 | data_[C72Br4F52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [21.2823]
_cell_length_b [15.2797]
_cell_length_c [5.6528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [C18BrF13]
_chemical_formula_sum '[C72 Br4 F52]'
_cell_volume [1838.2128]
_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
[
C C0 8 0.0186 0.1715 0.0360 1
C C1 8 0.0790 0.1695 0.1332 1
C C2 8 0.0919 0.0331 0.3771 1
C C3 8 0.1086 0.0835 0.1806 1
C C4 8 0.1185 0.5490 0.4193 1
C C5 8 0.1532 0.0483 0.0261 1
C C6 8 0.1631 0.5824 0.2620 1
C C7 8 0.1806 0.5333 0.0643 1
C C8 4 0.0121 0.7500 0.0116 1
C C9 4 0.1086 0.2500 0.1802 1
Br Br10 4 0.1896 0.2500 0.3182 1
F F11 8 0.0116 0.5959 0.0120 1
F F12 8 0.0494 0.0647 0.5331 1
F F13 8 0.1013 0.5960 0.6108 1
F F14 8 0.1708 0.0937 0.8316 1
F F15 8 0.1894 0.6610 0.3016 1
F F16 8 0.2231 0.5647 0.9091 1
F F17 4 0.0708 0.7500 0.1015 1
] | 3.803 | 0.271 | 0.6054 | 0.1943 |
MP | Mg14AlFeO16 | data_[Mg14Al1Fe1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.2426]
_cell_length_b [8.5015]
_cell_length_c [8.5486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mg14AlFeO16]
_chemical_formula_sum '[Mg14 Al1 Fe1 O16]'
_cell_volume [308.3320]
_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 4 0.0000 0.2474 0.2547 1
Mg Mg1 2 0.5000 0.0000 0.2557 1
Mg Mg2 2 0.5000 0.2486 0.5000 1
Mg Mg3 2 0.5000 0.2496 0.0000 1
Mg Mg4 2 0.5000 0.5000 0.2515 1
Mg Mg5 1 0.0000 0.5000 0.0000 1
Mg Mg6 1 0.0000 0.5000 0.5000 1
Al Al7 1 0.0000 0.0000 0.0000 1
Fe Fe8 1 0.0000 0.0000 0.5000 1
O O9 4 0.5000 0.2490 0.2493 1
O O10 2 0.0000 0.0000 0.2155 1
O O11 2 0.0000 0.2366 0.0000 1
O O12 2 0.0000 0.2620 0.5000 1
O O13 2 0.0000 0.5000 0.2441 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 0.172 | 0.092 | 0.0968 | 0.0871 |
MP | BaNb4O11 | data_[Ba2Nb8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [6.4032]
_cell_length_b [6.4032]
_cell_length_c [12.6641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [BaNb4O11]
_chemical_formula_sum '[Ba2 Nb8 O22]'
_cell_volume [449.6765]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.7500 1
Nb Nb1 6 0.0000 0.3544 0.0000 1
Nb Nb2 2 0.3333 0.6667 0.2500 1
O O3 12 0.0710 0.4351 0.1522 1
O O4 6 0.0000 0.2435 0.5000 1
O O5 4 0.3333 0.6667 0.9665 1
] | 2.66 | 0.024 | 0.5199 | 0.0305 |
MP | NiTeO4 | data_[Ni1Te1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1264]
_cell_length_b [3.0959]
_cell_length_c [5.3653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NiTeO4]
_chemical_formula_sum '[Ni1 Te1 O4]'
_cell_volume [80.0338]
_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
[
Ni Ni0 1 0.5000 0.5000 0.5000 1
Te Te1 1 0.5000 0.0000 0.0000 1
O O2 2 0.2758 0.5000 0.7835 1
O O3 2 0.3104 0.0000 0.2482 1
] | 0.445 | 0.099 | 0.1898 | 0.0922 |
MP | YTlSe2 | data_[Y3Tl3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1919]
_cell_length_b [4.1919]
_cell_length_c [23.4227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [YTlSe2]
_chemical_formula_sum '[Y3 Tl3 Se6]'
_cell_volume [356.4456]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 3 -0.0000 -0.0000 0.5000 1
Tl Tl1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.2347 1
] | 1.231 | 0.0 | 0.354 | 0.0 |
MP | Rb5Th(PS4)3 | data_[Rb20Th4P12S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5752]
_cell_length_b [10.1851]
_cell_length_c [18.6502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb5Th(PS4)3]
_chemical_formula_sum '[Rb20 Th4 P12 S48]'
_cell_volume [2525.9391]
_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 0.1478 0.1448 0.5493 1
Rb Rb1 4 0.1538 0.1158 0.3074 1
Rb Rb2 4 0.1961 0.6640 0.2831 1
Rb Rb3 4 0.4807 0.1818 0.8707 1
Rb Rb4 4 0.4852 0.1188 0.6255 1
Th Th5 4 0.1826 0.6004 0.5362 1
P P6 4 0.0300 0.0888 0.8687 1
P P7 4 0.2834 0.6359 0.9816 1
P P8 4 0.3534 0.0999 0.1794 1
S S9 4 0.0229 0.0887 0.7603 1
S S10 4 0.0299 0.0721 0.0865 1
S S11 4 0.0446 0.7484 0.1023 1
S S12 4 0.1342 0.6689 0.9342 1
S S13 4 0.1782 0.0958 0.9228 1
S S14 4 0.2707 0.5675 0.6930 1
S S15 4 0.2887 0.6499 0.0928 1
S S16 4 0.2939 0.2321 0.7114 1
S S17 4 0.3383 0.0360 0.4531 1
S S18 4 0.3389 0.0994 0.0662 1
S S19 4 0.3533 0.6947 0.4580 1
S S20 4 0.4999 0.0851 0.2301 1
] | 2.071 | 0.0 | 0.4629 | 0.0 |
MP | InRe2(CO)9 | data_[In4Re8C36O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9551]
_cell_length_b [16.8115]
_cell_length_c [14.5351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InRe2(CO)9]
_chemical_formula_sum '[In4 Re8 C36 O36]'
_cell_volume [1503.9910]
_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 4 0.2276 0.5614 0.3556 1
Re Re1 4 0.0722 0.1265 0.3401 1
Re Re2 4 0.4814 0.0820 0.9297 1
C C3 4 0.0939 0.7290 0.2045 1
C C4 4 0.1353 0.5832 0.1131 1
C C5 4 0.2179 0.0201 0.3653 1
C C6 4 0.2549 0.1611 0.2742 1
C C7 4 0.2662 0.1206 0.9734 1
C C8 4 0.2722 0.1678 0.4785 1
C C9 4 0.2860 0.1058 0.7851 1
C C10 4 0.3021 0.5340 0.6061 1
C C11 4 0.3639 0.6824 0.5363 1
O O12 4 0.1403 0.1432 0.9991 1
O O13 4 0.1727 0.1238 0.6986 1
O O14 4 0.1746 0.5062 0.6278 1
O O15 4 0.1875 0.7115 0.7299 1
O O16 4 0.2563 0.5562 0.0875 1
O O17 4 0.2786 0.7445 0.5227 1
O O18 4 0.3037 0.5408 0.8778 1
O O19 4 0.3622 0.1799 0.2363 1
O O20 4 0.3875 0.1922 0.5604 1
] | 1.917 | 0.262 | 0.4458 | 0.1897 |
MP | KCr(CO2)4 | data_[K2Cr2C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.9521]
_cell_length_b [5.7258]
_cell_length_c [13.7129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [KCr(CO2)4]
_chemical_formula_sum '[K2 Cr2 C8 O16]'
_cell_volume [593.1867]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.1696 0.2500 1
Cr Cr1 2 0.5000 0.0000 0.0000 1
C C2 4 0.2195 0.0368 0.5819 1
C C3 4 0.3144 0.2047 0.1207 1
O O4 4 0.0981 0.1062 0.6120 1
O O5 4 0.2616 0.3319 0.1769 1
O O6 4 0.2882 0.1400 0.5181 1
O O7 4 0.4479 0.2395 0.0860 1
] | 0.584 | 0.197 | 0.2268 | 0.1543 |
MP | Cs3TlNi3F10 | data_[Cs12Tl4Ni12F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5286]
_cell_length_b [6.1587]
_cell_length_c [13.8595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3TlNi3F10]
_chemical_formula_sum '[Cs12 Tl4 Ni12 F40]'
_cell_volume [1240.1067]
_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 0.0472 0.5000 0.8600 1
Cs Cs1 4 0.0477 0.0000 0.6394 1
Cs Cs2 4 0.2445 0.0000 0.8887 1
Tl Tl3 4 0.2491 0.5000 0.6109 1
Ni Ni4 4 0.1189 0.0000 0.1540 1
Ni Ni5 4 0.1194 0.5000 0.3471 1
Ni Ni6 2 0.0000 0.0000 0.0000 1
Ni Ni7 2 0.0000 0.5000 0.5000 1
F F8 8 0.0991 0.2150 0.0385 1
F F9 8 0.1008 0.2842 0.4617 1
F F10 8 0.1148 0.2488 0.2511 1
F F11 4 0.0260 0.0000 0.8559 1
F F12 4 0.0264 0.5000 0.6433 1
F F13 4 0.2463 0.0000 0.6472 1
F F14 4 0.2467 0.5000 0.8509 1
] | 4.91 | 0.012 | 0.6686 | 0.0176 |
MP | HgAsO3 | data_[Hg2As2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [4.9587]
_cell_length_b [4.9587]
_cell_length_c [7.7762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [HgAsO3]
_chemical_formula_sum '[Hg2 As2 O6]'
_cell_volume [165.5914]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.0000 0.0000 0.1675 1
As As1 2 0.3333 0.6667 0.5000 1
O O2 6 0.0000 0.3802 0.6348 1
] | 1.235 | 0.0 | 0.3546 | 0.0 |
MP | Co(HO)2 | data_[Co2H4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.4944]
_cell_length_b [3.2375]
_cell_length_c [4.8098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Co(HO)2]
_chemical_formula_sum '[Co2 H4 O4]'
_cell_volume [85.4443]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0219 0.0000 1
H H1 4 0.2057 0.6105 0.4149 1
O O2 4 0.1839 0.5355 0.2194 1
] | 2.445 | 0.05 | 0.5004 | 0.0544 |
MP | HgC4NCl3 | data_[Hg4C16N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.9227]
_cell_length_b [15.5053]
_cell_length_c [9.4219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [HgC4NCl3]
_chemical_formula_sum '[Hg4 C16 N4 Cl12]'
_cell_volume [1137.6227]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.0720 0.4587 0.2723 1
Hg Hg1 2 0.3836 0.9023 0.6920 1
C C2 2 0.0189 0.3506 0.4649 1
C C3 2 0.0548 0.2991 0.7169 1
C C4 2 0.0635 0.2513 0.8301 1
C C5 2 0.0755 0.2081 0.9446 1
C C6 2 0.4206 0.6230 0.0311 1
C C7 2 0.4419 0.1455 0.4654 1
C C8 2 0.4485 0.6273 0.9037 1
C C9 2 0.4644 0.6286 0.7703 1
N N10 2 0.0381 0.3252 0.5882 1
N N11 2 0.4846 0.1376 0.3488 1
Cl Cl12 2 0.0565 0.1442 0.0739 1
Cl Cl13 2 0.0675 0.0676 0.6190 1
Cl Cl14 2 0.2420 0.3869 0.1294 1
Cl Cl15 2 0.2890 0.9067 0.9114 1
Cl Cl16 2 0.4283 0.6318 0.2022 1
Cl Cl17 2 0.4615 0.8908 0.4688 1
] | 0.66 | 0.781 | 0.2451 | 0.3923 |
MP | Li2HN | data_[Li32H16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1000]
_cell_length_b [7.1299]
_cell_length_c [10.0889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2HN]
_chemical_formula_sum '[Li32 H16 N16]'
_cell_volume [510.7262]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.2333 0.0076 0.1156 1
Li Li1 4 0.0000 0.2500 0.1236 1
Li Li2 4 0.0000 0.2500 0.6172 1
Li Li3 4 0.0000 0.2500 0.8941 1
Li Li4 4 0.2500 0.2500 0.7500 1
H H5 8 0.0000 0.0819 0.3054 1
H H6 8 0.1410 0.2500 0.4495 1
N N7 8 0.0000 0.0308 0.7594 1
N N8 8 0.2398 0.2500 0.9913 1
] | 2.79 | 0.008 | 0.5311 | 0.0128 |
MP | Al(HO)3 | data_[Al8H24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.2375]
_cell_length_b [9.4238]
_cell_length_c [8.7802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Al(HO)3]
_chemical_formula_sum '[Al8 H24 O24]'
_cell_volume [433.3615]
_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
[
Al Al0 8 0.0169 0.0018 0.3306 1
H H1 8 0.1455 0.6987 0.3649 1
H H2 8 0.1770 0.6947 0.6465 1
H H3 8 0.1982 0.1139 0.0124 1
O O4 8 0.1162 0.6175 0.0044 1
O O5 8 0.1702 0.6043 0.3223 1
O O6 8 0.2165 0.6037 0.6923 1
] | 4.779 | 0.046 | 0.6618 | 0.0509 |
MP | K2NiP2O7 | data_[K16Ni8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.4412]
_cell_length_b [17.8663]
_cell_length_c [9.3795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K2NiP2O7]
_chemical_formula_sum '[K16 Ni8 P16 O56]'
_cell_volume [1414.1116]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0601 0.4318 0.2503 1
K K1 2 0.1984 0.0422 0.2029 1
K K2 2 0.2084 0.7975 0.9997 1
K K3 2 0.2478 0.1786 0.5026 1
K K4 2 0.2735 0.5359 0.9952 1
K K5 2 0.3062 0.1048 0.8766 1
K K6 2 0.3173 0.2748 0.0948 1
K K7 2 0.4454 0.8901 0.2483 1
Ni Ni8 2 0.0993 0.7917 0.4128 1
Ni Ni9 2 0.1162 0.5375 0.5812 1
Ni Ni10 2 0.3959 0.7944 0.5793 1
Ni Ni11 2 0.4021 0.5398 0.4237 1
P P12 2 0.0884 0.3993 0.8145 1
P P13 2 0.0932 0.6281 0.2605 1
P P14 2 0.0942 0.6989 0.7235 1
P P15 2 0.2456 0.3667 0.5462 1
P P16 2 0.2517 0.9642 0.5406 1
P P17 2 0.4017 0.7007 0.2596 1
P P18 2 0.4143 0.6372 0.7365 1
P P19 2 0.4223 0.9323 0.8123 1
O O20 2 0.0013 0.1939 0.6806 1
O O21 2 0.0060 0.5823 0.1468 1
O O22 2 0.0074 0.2399 0.1713 1
O O23 2 0.0081 0.6299 0.6613 1
O O24 2 0.0641 0.8574 0.2313 1
O O25 2 0.0833 0.4832 0.7757 1
O O26 2 0.0940 0.0012 0.5090 1
O O27 2 0.0985 0.3270 0.4863 1
O O28 2 0.1378 0.3872 0.9698 1
O O29 2 0.1693 0.7484 0.6088 1
O O30 2 0.1726 0.5781 0.3769 1
O O31 2 0.2349 0.3644 0.7210 1
O O32 2 0.2465 0.6636 0.1762 1
O O33 2 0.2515 0.4497 0.5020 1
O O34 2 0.2537 0.6692 0.8154 1
O O35 2 0.2576 0.8814 0.4961 1
O O36 2 0.2697 0.9661 0.7155 1
O O37 2 0.3297 0.7561 0.3661 1
O O38 2 0.3454 0.5805 0.6274 1
O O39 2 0.3743 0.9464 0.9658 1
O O40 2 0.3895 0.0086 0.4789 1
O O41 2 0.3978 0.3255 0.5165 1
O O42 2 0.4323 0.8486 0.7763 1
O O43 2 0.4338 0.4789 0.2329 1
O O44 2 0.4847 0.1024 0.1441 1
O O45 2 0.4923 0.7393 0.1422 1
O O46 2 0.4956 0.6366 0.3312 1
O O47 2 0.4982 0.2030 0.3313 1
] | 3.4 | 0.067 | 0.5782 | 0.0682 |
MP | RbTeHOF4 | data_[Rb8Te8H8O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.1078]
_cell_length_b [4.9834]
_cell_length_c [14.0756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [RbTeHOF4]
_chemical_formula_sum '[Rb8 Te8 H8 O8 F32]'
_cell_volume [1126.6876]
_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 0.2362 0.4043 0.4870 1
Rb Rb1 4 0.4421 0.0823 0.7505 1
Te Te2 4 0.1807 0.0170 0.7456 1
Te Te3 4 0.4983 0.4790 0.5034 1
H H4 4 0.2724 0.3775 0.2457 1
H H5 4 0.4066 0.1280 0.9935 1
O O6 4 0.2804 0.1922 0.2725 1
O O7 4 0.3987 0.3171 0.9696 1
F F8 4 0.0581 0.3302 0.4890 1
F F9 4 0.1196 0.3199 0.2774 1
F F10 4 0.1845 0.1235 0.1092 1
F F11 4 0.1977 0.1112 0.8863 1
F F12 4 0.2703 0.3049 0.7159 1
F F13 4 0.4099 0.1845 0.5328 1
F F14 4 0.4886 0.4080 0.1421 1
F F15 4 0.4899 0.4017 0.3607 1
] | 4.883 | 0.0 | 0.6672 | 0.0 |
MP | Mg(NiO2)4 | data_[Mg3Ni12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7031]
_cell_length_b [5.7031]
_cell_length_c [14.8375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg(NiO2)4]
_chemical_formula_sum '[Mg3 Ni12 O24]'
_cell_volume [417.9376]
_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
[
Mg Mg0 3 -0.0000 -0.0000 0.5000 1
Ni Ni1 9 0.0000 0.5000 0.0000 1
Ni Ni2 3 -0.0000 -0.0000 0.0000 1
O O3 18 0.0262 0.5131 0.2649 1
O O4 6 0.0000 0.0000 0.2693 1
] | 0.769 | 0.037 | 0.2694 | 0.0429 |
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