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 | Rb2SeO4 | data_[Rb8Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.6259]
_cell_length_b [10.9704]
_cell_length_c [8.2801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2692]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Rb2SeO4]
_chemical_formula_sum '[Rb8 Se4 O16]'
_cell_volume [601.8588]
_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 0.4645 0.1741 0.2515 1
Rb Rb1 4 0.4862 0.4994 0.5056 1
Se Se2 4 0.0074 0.3384 0.2559 1
O O3 4 0.0207 0.2523 0.0902 1
O O4 4 0.0519 0.2509 0.4178 1
O O5 4 0.1876 0.4474 0.2472 1
O O6 4 0.2817 0.0912 0.7693 1
] | 3.608 | 0.014 | 0.5926 | 0.0199 |
MP | Na2PdSe2 | data_[Na8Pd4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7549]
_cell_length_b [10.8366]
_cell_length_c [11.4099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2PdSe2]
_chemical_formula_sum '[Na8 Pd4 Se8]'
_cell_volume [464.2710]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1755 0.0971 1
Na Na1 4 0.0000 0.4360 0.8714 1
Pd Pd2 4 0.0000 0.1363 0.7506 1
Se Se3 4 0.0000 0.2785 0.3725 1
Se Se4 4 0.0000 0.4506 0.1304 1
] | 0.625 | 0.0 | 0.2368 | 0.0 |
MP | Te2O3F2 | data_[Te4O6F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3443]
_cell_length_b [6.3125]
_cell_length_c [7.1269]
_cell_angle_alpha [99.4561]
_cell_angle_beta [108.9653]
_cell_angle_gamma [91.9503]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te2O3F2]
_chemical_formula_sum '[Te4 O6 F4]'
_cell_volume [223.3042]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.1235 0.4842 0.2362 1
Te Te1 2 0.4022 0.0970 0.7965 1
O O2 2 0.1158 0.3466 0.9346 1
O O3 2 0.3533 0.8221 0.9342 1
O O4 2 0.4597 0.6357 0.2814 1
F F5 2 0.0819 0.7060 0.4619 1
F F6 2 0.3330 0.0614 0.2910 1
] | 3.389 | 0.0 | 0.5774 | 0.0 |
MP | Cs3Hf2CuTe10 | data_[Cs6Hf4Cu2Te20]
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
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2142]
_cell_length_b [11.2682]
_cell_length_c [11.4830]
_cell_angle_alpha [89.5404]
_cell_angle_beta [89.3346]
_cell_angle_gamma [78.1201]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs3Hf2CuTe10]
_chemical_formula_sum '[Cs6 Hf4 Cu2 Te20]'
_cell_volume [1293.2413]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1154 0.1089 0.7385 1
Cs Cs1 2 0.3005 0.6250 0.8960 1
Cs Cs2 2 0.4455 0.7643 0.3900 1
Hf Hf3 2 0.1076 0.3773 0.3643 1
Hf Hf4 2 0.3078 0.1594 0.1429 1
Cu Cu5 2 0.0788 0.6219 0.4440 1
Te Te6 2 0.0444 0.1223 0.0681 1
Te Te7 2 0.0717 0.7928 0.5936 1
Te Te8 2 0.0800 0.3631 0.1098 1
Te Te9 2 0.1565 0.4405 0.6011 1
Te Te10 2 0.1929 0.5888 0.2418 1
Te Te11 2 0.2145 0.1175 0.3908 1
Te Te12 2 0.3318 0.9128 0.0705 1
Te Te13 2 0.3903 0.3575 0.2902 1
Te Te14 2 0.4089 0.2450 0.9307 1
Te Te15 2 0.4762 0.9091 0.6965 1
] | 1.189 | 0.0 | 0.3473 | 0.0 |
MP | Li2ErPCO7 | data_[Li4Er2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9076]
_cell_length_b [6.7395]
_cell_length_c [9.0885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2ErPCO7]
_chemical_formula_sum '[Li4 Er2 P2 C2 O14]'
_cell_volume [300.0871]
_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 0.2030 0.5136 0.7993 1
Er Er1 2 0.2571 0.7500 0.3635 1
P P2 2 0.2753 0.2500 0.4072 1
C C3 2 0.2579 0.7500 0.0635 1
O O4 4 0.1460 0.0642 0.3335 1
O O5 2 0.0249 0.7500 0.1282 1
O O6 2 0.2324 0.2500 0.5774 1
O O7 2 0.2723 0.7500 0.9244 1
O O8 2 0.4095 0.7500 0.6031 1
O O9 2 0.4791 0.7500 0.1547 1
] | 5.067 | 0.09 | 0.6765 | 0.0857 |
MP | Ge2RuC4(Cl3O2)2 | data_[Ge4Ru2C8Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6607]
_cell_length_b [10.3502]
_cell_length_c [12.2121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.9176]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ge2RuC4(Cl3O2)2]
_chemical_formula_sum '[Ge4 Ru2 C8 Cl12 O8]'
_cell_volume [839.5964]
_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
[
Ge Ge0 4 0.2187 0.6692 0.5055 1
Ru Ru1 2 0.0000 0.0000 0.0000 1
C C2 4 0.1369 0.1341 0.9746 1
C C3 4 0.2029 0.0174 0.2095 1
Cl Cl4 4 0.1271 0.6296 0.9806 1
Cl Cl5 4 0.2432 0.6457 0.3389 1
Cl Cl6 4 0.4658 0.1677 0.7991 1
O O7 4 0.2155 0.2113 0.9583 1
O O8 4 0.3197 0.0270 0.3314 1
] | 3.1 | 0.092 | 0.556 | 0.0871 |
MP | Sn4P2O9 | data_[Sn16P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4831]
_cell_length_b [7.1108]
_cell_length_c [14.5949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn4P2O9]
_chemical_formula_sum '[Sn16 P8 O36]'
_cell_volume [948.7117]
_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 0.0373 0.2163 0.3525 1
Sn Sn1 4 0.2826 0.5196 0.6128 1
Sn Sn2 4 0.3197 0.0016 0.5909 1
Sn Sn3 4 0.3227 0.7288 0.3297 1
P P4 4 0.0315 0.7083 0.4016 1
P P5 4 0.3688 0.2329 0.8157 1
O O6 4 0.0331 0.0026 0.1121 1
O O7 4 0.0725 0.7316 0.8068 1
O O8 4 0.0833 0.1629 0.5767 1
O O9 4 0.1798 0.7113 0.4786 1
O O10 4 0.2384 0.7134 0.1745 1
O O11 4 0.2520 0.1019 0.8423 1
O O12 4 0.2931 0.0767 0.2792 1
O O13 4 0.4250 0.1291 0.7374 1
O O14 4 0.4965 0.7366 0.0978 1
] | 3.052 | 0.026 | 0.5523 | 0.0325 |
MP | ZnFe(SiO3)2 | data_[Zn4Fe4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [C2/c]
_cell_length_a [9.8600]
_cell_length_b [9.4308]
_cell_length_c [5.3989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnFe(SiO3)2]
_chemical_formula_sum '[Zn4 Fe4 Si8 O24]'
_cell_volume [468.9111]
_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 0.2352 0.2500 1
Fe Fe1 4 0.0000 0.1042 0.7500 1
Si Si2 8 0.1957 0.4170 0.7211 1
O O3 8 0.1166 0.2642 0.6232 1
O O4 8 0.1252 0.0835 0.1608 1
O O5 8 0.1438 0.4782 0.9590 1
] | 3.104 | 0.029 | 0.5563 | 0.0354 |
MP | Fe4O3F5 | data_[Fe8O6F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7626]
_cell_length_b [4.7704]
_cell_length_c [12.5599]
_cell_angle_alpha [91.2549]
_cell_angle_beta [90.4089]
_cell_angle_gamma [91.4214]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe4O3F5]
_chemical_formula_sum '[Fe8 O6 F10]'
_cell_volume [285.1870]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0169 0.0349 0.2407 1
Fe Fe1 2 0.4807 0.5394 0.8657 1
Fe Fe2 2 0.4816 0.4886 0.3886 1
Fe Fe3 1 0.0000 0.0000 0.0000 1
Fe Fe4 1 0.0000 0.0000 0.5000 1
O O5 2 0.1858 0.8054 0.8746 1
O O6 2 0.2875 0.2873 0.5048 1
O O7 2 0.3170 0.3078 0.2525 1
F F8 2 0.1886 0.8060 0.6287 1
F F9 2 0.1910 0.8128 0.3698 1
F F10 2 0.2179 0.7896 0.1314 1
F F11 2 0.2832 0.2933 0.7526 1
F F12 2 0.3192 0.3200 0.9990 1
] | 0.696 | 0.118 | 0.2534 | 0.1053 |
MP | KZn4(PO4)3 | data_[K4Zn16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [8.2690]
_cell_length_b [14.0655]
_cell_length_c [9.7887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [KZn4(PO4)3]
_chemical_formula_sum '[K4 Zn16 P12 O48]'
_cell_volume [1138.5007]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2500 0.7500 0.1940 1
Zn Zn1 8 0.0873 0.1452 0.4967 1
Zn Zn2 8 0.1055 0.0511 0.1921 1
P P3 8 0.2458 0.5648 0.4344 1
P P4 4 0.2500 0.2500 0.2540 1
O O5 8 0.0974 0.2372 0.3422 1
O O6 8 0.1186 0.5874 0.3241 1
O O7 8 0.1325 0.6486 0.9363 1
O O8 8 0.1590 0.0293 0.3913 1
O O9 8 0.1708 0.5515 0.5761 1
O O10 8 0.2355 0.1608 0.6564 1
] | 3.454 | 0.0 | 0.582 | 0.0 |
MP | Ni(N3O2)2 | data_[Ni2N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6447]
_cell_length_b [9.0755]
_cell_length_c [4.1161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni(N3O2)2]
_chemical_formula_sum '[Ni2 N12 O8]'
_cell_volume [312.9964]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
N N1 8 0.0336 0.2844 0.9002 1
N N2 4 0.1841 0.0000 0.4306 1
O O3 4 0.1678 0.0000 0.7341 1
O O4 4 0.1786 0.5000 0.5991 1
] | 2.152 | 0.251 | 0.4715 | 0.1839 |
MP | BaSb2Xe5F22 | data_[Ba4Sb8Xe20F88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [12.4239]
_cell_length_b [14.0553]
_cell_length_c [14.2898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [BaSb2Xe5F22]
_chemical_formula_sum '[Ba4 Sb8 Xe20 F88]'
_cell_volume [2495.3172]
_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 0.0000 0.0000 0.0000 1
Sb Sb1 8 0.2500 0.0000 0.2500 1
Xe Xe2 8 0.0000 0.2500 0.2500 1
Xe Xe3 8 0.2500 0.2500 0.0000 1
Xe Xe4 4 0.0000 0.0000 0.5000 1
F F5 32 0.1849 0.0970 0.3255 1
F F6 16 0.0000 0.1811 0.1211 1
F F7 16 0.1237 0.0000 0.1711 1
F F8 16 0.1840 0.1140 0.0000 1
F F9 8 0.0000 0.1474 0.5000 1
] | 2.575 | 0.0 | 0.5124 | 0.0 |
MP | Sr2Ca14Mn14Al2O47 | data_[Sr4Ca28Mn28Al4O94]
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 [10.7174]
_cell_length_b [10.8352]
_cell_length_c [15.1212]
_cell_angle_alpha [90.0019]
_cell_angle_beta [90.0076]
_cell_angle_gamma [90.4881]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2Ca14Mn14Al2O47]
_chemical_formula_sum '[Sr4 Ca28 Mn28 Al4 O94]'
_cell_volume [1755.8908]
_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 0.0027 0.4857 0.3759 1
Sr Sr1 1 0.2496 0.2393 0.3768 1
Sr Sr2 1 0.2517 0.2613 0.1248 1
Sr Sr3 1 0.5003 0.0142 0.1246 1
Ca Ca4 1 0.0015 0.9747 0.3793 1
Ca Ca5 1 0.0021 0.4762 0.8740 1
Ca Ca6 1 0.0060 0.9775 0.8746 1
Ca Ca7 1 0.2458 0.7293 0.3732 1
Ca Ca8 1 0.2459 0.7312 0.8734 1
Ca Ca9 1 0.2463 0.2280 0.8750 1
Ca Ca10 1 0.2538 0.2733 0.6258 1
Ca Ca11 1 0.2544 0.7722 0.6251 1
Ca Ca12 1 0.2545 0.7673 0.1217 1
Ca Ca13 1 0.4947 0.0238 0.6255 1
Ca Ca14 1 0.4951 0.5229 0.6248 1
Ca Ca15 1 0.4970 0.5245 0.1286 1
Ca Ca16 1 0.5033 0.9748 0.8748 1
Ca Ca17 1 0.5034 0.9783 0.3755 1
Ca Ca18 1 0.5046 0.4778 0.3751 1
Ca Ca19 1 0.5065 0.4799 0.8702 1
Ca Ca20 1 0.7443 0.7271 0.8756 1
Ca Ca21 1 0.7456 0.7282 0.3746 1
Ca Ca22 1 0.7458 0.2272 0.3757 1
Ca Ca23 1 0.7485 0.2287 0.8750 1
Ca Ca24 1 0.7511 0.2715 0.1251 1
Ca Ca25 1 0.7546 0.2729 0.6256 1
Ca Ca26 1 0.7549 0.7722 0.6252 1
Ca Ca27 1 0.7552 0.7725 0.1251 1
Ca Ca28 1 0.9916 0.0195 0.1199 1
Ca Ca29 1 0.9954 0.5255 0.1254 1
Ca Ca30 1 0.9968 0.0231 0.6254 1
Ca Ca31 1 0.9976 0.5214 0.6251 1
Mn Mn32 1 0.0002 0.2497 0.7501 1
Mn Mn33 1 0.0005 0.7513 0.5018 1
Mn Mn34 1 0.0012 0.2509 0.0013 1
Mn Mn35 1 0.0019 0.7545 0.2490 1
Mn Mn36 1 0.2493 0.0012 0.0008 1
Mn Mn37 1 0.2495 0.4997 0.2470 1
Mn Mn38 1 0.2497 0.0001 0.7499 1
Mn Mn39 1 0.2497 0.9995 0.4994 1
Mn Mn40 1 0.2507 0.5025 0.5024 1
Mn Mn41 1 0.2513 0.4999 0.7533 1
Mn Mn42 1 0.4981 0.7453 0.9991 1
Mn Mn43 1 0.4994 0.2509 0.7523 1
Mn Mn44 1 0.5004 0.7503 0.7495 1
Mn Mn45 1 0.5005 0.7504 0.5002 1
Mn Mn46 1 0.5007 0.2499 0.2484 1
Mn Mn47 1 0.5023 0.2499 0.5014 1
Mn Mn48 1 0.5029 0.7474 0.2506 1
Mn Mn49 1 0.7468 0.5028 0.2483 1
Mn Mn50 1 0.7478 0.5002 0.5006 1
Mn Mn51 1 0.7479 0.4983 0.9996 1
Mn Mn52 1 0.7491 0.9998 0.5006 1
Mn Mn53 1 0.7500 1.0000 0.7500 1
Mn Mn54 1 0.7506 0.5002 0.7497 1
Mn Mn55 1 0.7532 0.9974 0.9974 1
Mn Mn56 1 0.7544 0.0018 0.2501 1
Mn Mn57 1 0.9964 0.7511 0.9984 1
Mn Mn58 1 0.9985 0.2486 0.4995 1
Mn Mn59 1 0.9996 0.7499 0.7503 1
Al Al60 1 0.2288 0.5154 0.9974 1
Al Al61 1 0.2694 0.9824 0.2503 1
Al Al62 1 0.5156 0.2302 0.9941 1
Al Al63 1 0.9822 0.2703 0.2457 1
O O64 1 0.0278 0.2370 0.1288 1
O O65 1 0.0382 0.2394 0.6255 1
O O66 1 0.0387 0.7425 0.1242 1
O O67 1 0.0394 0.7407 0.6262 1
O O68 1 0.0970 0.6107 0.9790 1
O O69 1 0.1018 0.1017 0.4826 1
O O70 1 0.1031 0.1041 0.7702 1
O O71 1 0.1040 0.6046 0.7720 1
O O72 1 0.1049 0.1060 0.9816 1
O O73 1 0.1092 0.6103 0.4846 1
O O74 1 0.1097 0.6119 0.2646 1
O O75 1 0.1357 0.3562 0.2624 1
O O76 1 0.1386 0.8699 0.2706 1
O O77 1 0.1422 0.3581 0.4874 1
O O78 1 0.1450 0.8554 0.9800 1
O O79 1 0.1463 0.8541 0.7705 1
O O80 1 0.1464 0.8539 0.4798 1
O O81 1 0.1472 0.3539 0.7708 1
O O82 1 0.1491 0.3599 0.9819 1
O O83 1 0.2112 0.9890 0.6249 1
O O84 1 0.2129 0.4913 0.6276 1
O O85 1 0.2145 0.9967 0.1304 1
O O86 1 0.2226 0.4923 0.1198 1
O O87 1 0.2771 0.0075 0.3727 1
O O88 1 0.2852 0.5075 0.3750 1
O O89 1 0.2880 0.0091 0.8747 1
O O90 1 0.2883 0.5068 0.8802 1
O O91 1 0.3529 0.1465 0.7304 1
O O92 1 0.3540 0.6460 0.7307 1
O O93 1 0.3547 0.6443 0.2291 1
O O94 1 0.3548 0.6460 0.5215 1
O O95 1 0.3555 0.1443 0.5215 1
O O96 1 0.3559 0.1357 0.2378 1
O O97 1 0.3600 0.6304 0.0200 1
O O98 1 0.3622 0.1442 0.0118 1
O O99 1 0.3888 0.8869 0.0178 1
O O100 1 0.3960 0.3958 0.2331 1
O O101 1 0.3961 0.3947 0.5195 1
O O102 1 0.3968 0.8956 0.7298 1
O O103 1 0.3970 0.8831 0.2338 1
O O104 1 0.3972 0.8962 0.5189 1
O O105 1 0.3974 0.3964 0.7310 1
O O106 1 0.4604 0.7582 0.8745 1
O O107 1 0.4618 0.7582 0.3759 1
O O108 1 0.4627 0.2633 0.8788 1
O O109 1 0.4725 0.2601 0.3754 1
O O110 1 0.5245 0.2574 0.1186 1
O O111 1 0.5398 0.2409 0.6265 1
O O112 1 0.5399 0.7408 0.6252 1
O O113 1 0.5404 0.7409 0.1247 1
O O114 1 0.6011 0.6027 0.2685 1
O O115 1 0.6017 0.6023 0.9789 1
O O116 1 0.6022 0.6042 0.4812 1
O O117 1 0.6029 0.1045 0.7716 1
O O118 1 0.6039 0.1034 0.4802 1
O O119 1 0.6048 0.6053 0.7691 1
O O120 1 0.6085 0.1067 0.2683 1
O O121 1 0.6128 0.1000 0.9784 1
O O122 1 0.6354 0.3584 0.9803 1
O O123 1 0.6459 0.8527 0.9802 1
O O124 1 0.6468 0.8546 0.7711 1
O O125 1 0.6469 0.8539 0.4793 1
O O126 1 0.6471 0.3547 0.7712 1
O O127 1 0.6474 0.3530 0.2678 1
O O128 1 0.6478 0.8550 0.2702 1
O O129 1 0.6479 0.3534 0.4814 1
O O130 1 0.7081 0.4912 0.1241 1
O O131 1 0.7097 0.9889 0.6252 1
O O132 1 0.7098 0.4897 0.6253 1
O O133 1 0.7226 0.9902 0.1246 1
O O134 1 0.7791 0.5107 0.3749 1
O O135 1 0.7888 0.5100 0.8749 1
O O136 1 0.7892 0.0096 0.3758 1
O O137 1 0.7926 0.0097 0.8737 1
O O138 1 0.8507 0.6457 0.0208 1
O O139 1 0.8519 0.1456 0.5207 1
O O140 1 0.8528 0.1464 0.7298 1
O O141 1 0.8534 0.6480 0.2304 1
O O142 1 0.8536 0.1464 0.0187 1
O O143 1 0.8538 0.6454 0.7291 1
O O144 1 0.8545 0.6447 0.5205 1
O O145 1 0.8644 0.1413 0.2320 1
O O146 1 0.8865 0.4008 0.2287 1
O O147 1 0.8937 0.3934 0.5195 1
O O148 1 0.8950 0.3956 0.0209 1
O O149 1 0.8967 0.8958 0.7289 1
O O150 1 0.8967 0.8951 0.0179 1
O O151 1 0.8970 0.3960 0.7300 1
O O152 1 0.8976 0.8964 0.5196 1
O O153 1 0.8992 0.8975 0.2311 1
O O154 1 0.9578 0.7621 0.8742 1
O O155 1 0.9621 0.7562 0.3757 1
O O156 1 0.9623 0.2600 0.8758 1
O O157 1 0.9736 0.2422 0.3698 1
] | 0.151 | 0.065 | 0.0879 | 0.0667 |
MP | K2GdCl5 | data_[K8Gd4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.0736]
_cell_length_b [8.6865]
_cell_length_c [8.1235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2GdCl5]
_chemical_formula_sum '[K8 Gd4 Cl20]'
_cell_volume [922.5382]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1722 0.0048 0.9487 1
Gd Gd1 4 0.0038 0.2500 0.4269 1
Cl Cl2 8 0.0740 0.5413 0.3406 1
Cl Cl3 4 0.0100 0.2500 0.0887 1
Cl Cl4 4 0.1731 0.2500 0.6193 1
Cl Cl5 4 0.1972 0.7500 0.6585 1
] | 2.572 | 0.0 | 0.5121 | 0.0 |
MP | Cs2BrCl6F | data_[Cs8Br4Cl24F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4525]
_cell_length_b [10.4525]
_cell_length_c [10.4525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2BrCl6F]
_chemical_formula_sum '[Cs8 Br4 Cl24 F4]'
_cell_volume [1142.0011]
_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
Br Br1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2371 1
F F3 4 0.0000 0.0000 0.5000 1
] | 0.949 | 0.0 | 0.3055 | 0.0 |
MP | LiB2H11N2 | data_[Li4B8H44N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1197]
_cell_length_b [15.0413]
_cell_length_c [5.1799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiB2H11N2]
_chemical_formula_sum '[Li4 B8 H44 N8]'
_cell_volume [550.6680]
_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 0.0864 0.5802 0.2073 1
B B1 4 0.0544 0.0871 0.7596 1
B B2 4 0.4231 0.6453 0.1271 1
H H3 4 0.0763 0.6992 0.5791 1
H H4 4 0.0839 0.5400 0.8234 1
H H5 4 0.1038 0.1290 0.5710 1
H H6 4 0.1282 0.1757 0.0749 1
H H7 4 0.1860 0.0368 0.8389 1
H H8 4 0.2773 0.6891 0.1119 1
H H9 4 0.3754 0.5907 0.7323 1
H H10 4 0.3955 0.1023 0.6673 1
H H11 4 0.4032 0.5728 0.2269 1
H H12 4 0.4455 0.1853 0.2512 1
H H13 4 0.4742 0.6907 0.7432 1
N N14 4 0.0067 0.1464 0.9871 1
N N15 4 0.4730 0.6304 0.8383 1
] | 4.509 | 0.072 | 0.6473 | 0.0722 |
MP | PbWO4 | data_[Pb4W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4487]
_cell_length_b [11.7537]
_cell_length_c [5.1336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PbWO4]
_chemical_formula_sum '[Pb4 W4 O16]'
_cell_volume [358.2488]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0000 0.1371 0.7500 1
W W1 4 0.0000 0.4035 0.2500 1
O O2 8 0.1488 0.6999 0.6772 1
O O3 8 0.2081 0.5326 0.1791 1
] | 2.9 | 0.061 | 0.5402 | 0.0635 |
MP | Ca2Nb2O7 | data_[Ca16Nb16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [27.0003]
_cell_length_b [7.7755]
_cell_length_c [5.5515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ca2Nb2O7]
_chemical_formula_sum '[Ca16 Nb16 O56]'
_cell_volume [1165.4930]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0327 0.1238 0.6678 1
Ca Ca1 4 0.0497 0.6166 0.7398 1
Ca Ca2 4 0.1880 0.6239 0.2627 1
Ca Ca3 4 0.2073 0.1247 0.2459 1
Nb Nb4 4 0.0871 0.3695 0.2259 1
Nb Nb5 4 0.0886 0.8786 0.2299 1
Nb Nb6 4 0.1909 0.3788 0.7494 1
Nb Nb7 4 0.1923 0.8714 0.7478 1
O O8 4 0.0308 0.3979 0.4317 1
O O9 4 0.0367 0.8460 0.4531 1
O O10 4 0.0472 0.9039 0.9612 1
O O11 4 0.0566 0.3385 0.9346 1
O O12 4 0.0966 0.1251 0.3345 1
O O13 4 0.0987 0.6240 0.1611 1
O O14 4 0.1361 0.4364 0.5603 1
O O15 4 0.1378 0.8143 0.5571 1
O O16 4 0.1598 0.9039 0.0710 1
O O17 4 0.1606 0.3467 0.0734 1
O O18 4 0.1946 0.1253 0.6815 1
O O19 4 0.2069 0.6249 0.8551 1
O O20 4 0.2392 0.4217 0.4807 1
O O21 4 0.2397 0.8281 0.4803 1
] | 3.065 | 0.0 | 0.5533 | 0.0 |
MP | Cs3Nb2AsSe11 | data_[Cs12Nb8As4Se44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.6503]
_cell_length_b [14.3621]
_cell_length_c [10.4352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cs3Nb2AsSe11]
_chemical_formula_sum '[Cs12 Nb8 As4 Se44]'
_cell_volume [2326.9086]
_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 0.1359 0.4231 0.4326 1
Cs Cs1 4 0.2782 0.0769 0.3452 1
Cs Cs2 4 0.3871 0.4317 0.1036 1
Nb Nb3 4 0.0069 0.2015 0.0164 1
Nb Nb4 4 0.1887 0.2693 0.8306 1
As As5 4 0.4203 0.1681 0.7725 1
Se Se6 4 0.0242 0.3257 0.8184 1
Se Se7 4 0.0660 0.2424 0.6369 1
Se Se8 4 0.0856 0.1014 0.8576 1
Se Se9 4 0.0901 0.0466 0.0739 1
Se Se10 4 0.1798 0.2885 0.0807 1
Se Se11 4 0.2536 0.4103 0.7751 1
Se Se12 4 0.2715 0.1645 0.6749 1
Se Se13 4 0.2934 0.1940 0.0148 1
Se Se14 4 0.3623 0.3320 0.4360 1
Se Se15 4 0.4888 0.3178 0.7646 1
Se Se16 4 0.4949 0.1164 0.5889 1
] | 0.959 | 0.0 | 0.3073 | 0.0 |
MP | BaO10 | data_[Ba2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mcc]
_cell_length_a [5.7108]
_cell_length_b [5.7108]
_cell_length_c [10.2541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [124]
_chemical_formula_structural [BaO10]
_chemical_formula_sum '[Ba2 O20]'
_cell_volume [334.4208]
_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 0.2500 1
O O1 16 0.0684 0.4107 0.3987 1
O O2 4 0.5000 0.5000 0.0594 1
] | 0.167 | 0.041 | 0.0947 | 0.0465 |
MP | Na2Nd2Ti3O10 | data_[Na4Nd4Ti6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [I4/mmm]
_cell_length_a [3.8510]
_cell_length_b [3.8510]
_cell_length_c [28.7714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Na2Nd2Ti3O10]
_chemical_formula_sum '[Na4 Nd4 Ti6 O20]'
_cell_volume [426.6846]
_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 0.0000 0.2880 1
Nd Nd1 4 0.0000 0.0000 0.4247 1
Ti Ti2 4 0.0000 0.0000 0.1467 1
Ti Ti3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0000 0.5000 0.1318 1
O O5 4 0.0000 0.0000 0.0673 1
O O6 4 0.0000 0.0000 0.2080 1
O O7 4 0.0000 0.5000 0.0000 1
] | 1.712 | 0.032 | 0.4214 | 0.0383 |
MP | LiLuO2 | data_[Li3Lu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2738]
_cell_length_b [3.2738]
_cell_length_c [15.0976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiLuO2]
_chemical_formula_sum '[Li3 Lu3 O6]'
_cell_volume [140.1366]
_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 3 0.0000 0.0000 0.0000 1
Lu Lu1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2439 1
] | 4.814 | 0.068 | 0.6637 | 0.069 |
MP | Na4VS3O13 | data_[Na32V8S24O104]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7474]
_cell_length_b [16.1841]
_cell_length_c [15.6798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na4VS3O13]
_chemical_formula_sum '[Na32 V8 S24 O104]'
_cell_volume [2219.7710]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1469 0.7210 0.0303 1
Na Na1 4 0.1649 0.0701 0.5088 1
Na Na2 4 0.1861 0.2164 0.3198 1
Na Na3 4 0.2117 0.5788 0.7719 1
Na Na4 4 0.3062 0.5481 0.5098 1
Na Na5 4 0.3162 0.2195 0.0321 1
Na Na6 4 0.3224 0.7173 0.3114 1
Na Na7 4 0.3528 0.0872 0.7548 1
V V8 4 0.0270 0.0789 0.1311 1
V V9 4 0.4731 0.5745 0.1392 1
S S10 4 0.0546 0.2211 0.6591 1
S S11 4 0.0620 0.5471 0.1599 1
S S12 4 0.0918 0.1015 0.9254 1
S S13 4 0.4272 0.0756 0.1609 1
S S14 4 0.4386 0.7210 0.6346 1
S S15 4 0.4603 0.6126 0.9386 1
O O16 4 0.0087 0.5303 0.2500 1
O O17 4 0.0235 0.5104 0.8963 1
O O18 4 0.0324 0.6336 0.1350 1
O O19 4 0.0423 0.5428 0.5856 1
O O20 4 0.0427 0.1849 0.9025 1
O O21 4 0.0634 0.2070 0.5655 1
O O22 4 0.0951 0.1879 0.1776 1
O O23 4 0.1002 0.7060 0.8076 1
O O24 4 0.1383 0.1023 0.0201 1
O O25 4 0.1468 0.6075 0.3959 1
O O26 4 0.1700 0.1739 0.7059 1
O O27 4 0.2243 0.0701 0.8797 1
O O28 4 0.2292 0.5271 0.1557 1
O O29 4 0.2706 0.0426 0.1799 1
O O30 4 0.3451 0.6875 0.5641 1
O O31 4 0.3485 0.1036 0.3702 1
O O32 4 0.3508 0.6773 0.9159 1
O O33 4 0.3802 0.6908 0.1544 1
O O34 4 0.3853 0.1434 0.5461 1
O O35 4 0.3986 0.2246 0.8889 1
O O36 4 0.3991 0.5674 0.0162 1
O O37 4 0.4168 0.6724 0.7141 1
O O38 4 0.4291 0.1665 0.1563 1
O O39 4 0.4662 0.5505 0.8658 1
O O40 4 0.4669 0.5495 0.2667 1
O O41 4 0.4848 0.0372 0.0823 1
] | 2.628 | 0.0 | 0.5171 | 0.0 |
MP | RbFeO2 | data_[Rb16Fe16O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.8277]
_cell_length_b [11.7261]
_cell_length_c [16.6836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [RbFeO2]
_chemical_formula_sum '[Rb16 Fe16 O32]'
_cell_volume [1140.0909]
_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
[
Rb Rb0 8 0.1997 0.7394 0.8146 1
Rb Rb1 8 0.2482 0.5108 0.4380 1
Fe Fe2 8 0.2147 0.7390 0.5636 1
Fe Fe3 8 0.2454 0.5056 0.1887 1
O O4 8 0.0576 0.0205 0.7810 1
O O5 8 0.0822 0.2105 0.9811 1
O O6 8 0.1679 0.0976 0.6041 1
O O7 8 0.1935 0.6576 0.1516 1
] | 1.556 | 0.031 | 0.4012 | 0.0374 |
MP | Ca2Mn2Si4H6O17 | data_[Ca2Mn2Si4H6O17]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3555]
_cell_length_b [5.5821]
_cell_length_c [12.0917]
_cell_angle_alpha [88.2710]
_cell_angle_beta [87.3862]
_cell_angle_gamma [68.4332]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2Mn2Si4H6O17]
_chemical_formula_sum '[Ca2 Mn2 Si4 H6 O17]'
_cell_volume [335.7895]
_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
[
Ca Ca0 1 0.3023 0.3001 0.2668 1
Ca Ca1 1 0.6935 0.7020 0.7339 1
Mn Mn2 1 0.4973 0.0041 0.0000 1
Mn Mn3 1 0.9960 0.5033 0.0004 1
Si Si4 1 0.0153 0.0577 0.8483 1
Si Si5 1 0.0824 0.1198 0.6036 1
Si Si6 1 0.8867 0.9106 0.3963 1
Si Si7 1 0.9787 0.9487 0.1518 1
H H8 1 0.0545 0.5303 0.4922 1
H H9 1 0.2949 0.4363 0.6854 1
H H10 1 0.4023 0.4000 0.8100 1
H H11 1 0.4743 0.9443 0.5078 1
H H12 1 0.5655 0.6918 0.3142 1
H H13 1 0.5995 0.5945 0.1894 1
O O14 1 0.0201 0.0019 0.2832 1
O O15 1 0.0280 0.4224 0.6153 1
O O16 1 0.0690 0.5998 0.4137 1
O O17 1 0.0887 0.6390 0.1333 1
O O18 1 0.1547 0.1024 0.0858 1
O O19 1 0.3381 0.9222 0.8722 1
O O20 1 0.3625 0.3517 0.9511 1
O O21 1 0.4061 0.9379 0.5883 1
O O22 1 0.4438 0.4381 0.7320 1
O O23 1 0.5718 0.9671 0.3823 1
O O24 1 0.5852 0.5404 0.2679 1
O O25 1 0.6291 0.6569 0.0493 1
O O26 1 0.6573 0.0885 0.1268 1
O O27 1 0.8406 0.9029 0.9145 1
O O28 1 0.9030 0.3669 0.8680 1
O O29 1 0.9246 0.0736 0.4994 1
O O30 1 0.9811 0.9979 0.7168 1
] | 0.074 | 0.057 | 0.0511 | 0.0602 |
MP | Li6CrNiP2(CO7)2 | data_[Li6Cr1Ni1P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9961]
_cell_length_b [6.4440]
_cell_length_c [8.5151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li6CrNiP2(CO7)2]
_chemical_formula_sum '[Li6 Cr1 Ni1 P2 C2 O14]'
_cell_volume [273.2577]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2497 0.2292 0.7260 1
Li Li1 2 0.7473 0.2712 0.2749 1
Li Li2 1 0.2340 0.5000 0.0977 1
Li Li3 1 0.7656 0.0000 0.8979 1
Cr Cr4 1 0.2118 0.0000 0.3354 1
Ni Ni5 1 0.7930 0.5000 0.6675 1
P P6 1 0.2804 0.5000 0.4163 1
P P7 1 0.7211 0.0000 0.5899 1
C C8 1 0.2952 0.0000 0.0323 1
C C9 1 0.7024 0.5000 0.9615 1
O O10 2 0.1753 0.3140 0.3113 1
O O11 2 0.8309 0.1886 0.6893 1
O O12 1 0.0466 0.0000 0.0622 1
O O13 1 0.1742 0.5000 0.5812 1
O O14 1 0.3660 0.0000 0.8894 1
O O15 1 0.4092 0.0000 0.5790 1
O O16 1 0.4805 0.0000 0.1503 1
O O17 1 0.5148 0.5000 0.8458 1
O O18 1 0.5937 0.5000 0.4367 1
O O19 1 0.6387 0.5000 0.1069 1
O O20 1 0.8168 0.0000 0.4209 1
O O21 1 0.9498 0.5000 0.9266 1
] | 1.861 | 0.303 | 0.4394 | 0.2102 |
MP | H5PbC2SN6Cl | data_[H20Pb4C8S4N24Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6737]
_cell_length_b [11.9326]
_cell_length_c [7.5966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5PbC2SN6Cl]
_chemical_formula_sum '[H20 Pb4 C8 S4 N24 Cl4]'
_cell_volume [847.0487]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0399 0.1015 0.1438 1
H H1 4 0.0552 0.5994 0.7439 1
H H2 4 0.0755 0.6949 0.0780 1
H H3 4 0.1506 0.0783 0.3493 1
H H4 4 0.2206 0.6273 0.1938 1
Pb Pb5 4 0.3407 0.1552 0.0627 1
C C6 4 0.2345 0.6039 0.6425 1
C C7 4 0.3845 0.7333 0.5965 1
S S8 4 0.4611 0.6380 0.0870 1
N N9 4 0.1172 0.5543 0.6763 1
N N10 4 0.1324 0.0621 0.2116 1
N N11 4 0.1655 0.7019 0.1867 1
N N12 4 0.2554 0.7170 0.6421 1
N N13 4 0.3407 0.5522 0.5937 1
N N14 4 0.4355 0.6336 0.5679 1
Cl Cl15 4 0.1387 0.1463 0.6574 1
] | 3.081 | 0.193 | 0.5546 | 0.152 |
MP | B2Pb4O7 | data_[B16Pb32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [15.7628]
_cell_length_b [11.0989]
_cell_length_c [10.2074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [B2Pb4O7]
_chemical_formula_sum '[B16 Pb32 O56]'
_cell_volume [1785.7723]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 8 0.0080 0.1120 0.4851 1
B B1 8 0.2454 0.3773 0.9864 1
Pb Pb2 8 0.0820 0.1240 0.0274 1
Pb Pb3 8 0.1178 0.4538 0.2270 1
Pb Pb4 8 0.1236 0.3019 0.7227 1
Pb Pb5 8 0.2000 0.1251 0.3934 1
O O6 8 0.0298 0.2908 0.9266 1
O O7 8 0.0539 0.1188 0.5993 1
O O8 8 0.1591 0.1272 0.8356 1
O O9 8 0.2343 0.4848 0.0557 1
O O10 8 0.2377 0.2700 0.5522 1
O O11 8 0.2414 0.3803 0.8502 1
O O12 4 0.0000 0.0000 0.4191 1
O O13 4 0.0000 0.0000 0.9102 1
] | 2.454 | 0.0 | 0.5013 | 0.0 |
MP | NaMn2FeAg(PO4)3 | data_[Na4Mn8Fe4Ag4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.2175]
_cell_length_b [12.8588]
_cell_length_c [6.5926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3908]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaMn2FeAg(PO4)3]
_chemical_formula_sum '[Na4 Mn8 Fe4 Ag4 P12 O48]'
_cell_volume [943.2798]
_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 0.0001 0.5006 0.7488 1
Mn Mn1 4 0.2201 0.1540 0.3876 1
Mn Mn2 2 0.0000 0.2658 0.5000 1
Mn Mn3 2 0.0000 0.7301 0.0000 1
Fe Fe4 4 0.2226 0.8413 0.8832 1
Ag Ag5 2 0.0000 0.0147 0.0000 1
Ag Ag6 2 0.0000 0.9898 0.5000 1
P P7 4 0.2376 0.8895 0.3792 1
P P8 4 0.2395 0.1095 0.8810 1
P P9 2 0.0000 0.2884 0.0000 1
P P10 2 0.0000 0.7146 0.5000 1
O O11 4 0.0390 0.2198 0.2116 1
O O12 4 0.0503 0.7868 0.7145 1
O O13 4 0.0936 0.6435 0.4736 1
O O14 4 0.1015 0.3632 0.0029 1
O O15 4 0.1272 0.6001 0.0755 1
O O16 4 0.1285 0.4020 0.5690 1
O O17 4 0.1600 0.1593 0.6517 1
O O18 4 0.1689 0.9944 0.3549 1
O O19 4 0.1724 0.8305 0.1495 1
O O20 4 0.1858 0.9974 0.8814 1
O O21 4 0.2239 0.8271 0.5704 1
O O22 4 0.2289 0.1794 0.0660 1
] | 1.142 | 0.008 | 0.3396 | 0.0128 |
MP | Nd2SO2 | data_[Nd2S1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9828]
_cell_length_b [3.9828]
_cell_length_c [6.8492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Nd2SO2]
_chemical_formula_sum '[Nd2 S1 O2]'
_cell_volume [94.0909]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.3333 0.6667 0.2805 1
S S1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6294 1
] | 2.867 | 0.0 | 0.5375 | 0.0 |
MP | La3TiGa5O14 | data_[La3Ti1Ga5O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.2936]
_cell_length_b [8.2936]
_cell_length_c [5.1531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [La3TiGa5O14]
_chemical_formula_sum '[La3 Ti1 Ga5 O14]'
_cell_volume [306.9649]
_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
[
La La0 3 0.0000 0.5763 0.0000 1
Ti Ti1 1 0.0000 0.0000 0.0000 1
Ga Ga2 3 0.0000 0.2389 0.5000 1
Ga Ga3 2 0.3333 0.6667 0.5297 1
O O4 6 0.0756 0.8579 0.2342 1
O O5 6 0.1469 0.4559 0.6974 1
O O6 2 0.3333 0.6667 0.1776 1
] | 3.124 | 0.0 | 0.5579 | 0.0 |
MP | Sr2AgBi | data_[Sr4Ag2Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.2630]
_cell_length_b [13.6247]
_cell_length_c [19.3097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr2AgBi]
_chemical_formula_sum '[Sr4 Ag2 Bi2]'
_cell_volume [3226.2421]
_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 0.2424 0.5000 0.5000 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.0000 0.5000 0.5000 1
] | 0.233 | 1.455 | 0.1209 | 0.5588 |
MP | K4Zr5O12 | data_[K4Zr5O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9040]
_cell_length_b [5.9040]
_cell_length_c [10.5967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K4Zr5O12]
_chemical_formula_sum '[K4 Zr5 O12]'
_cell_volume [319.8877]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.1789 1
K K1 2 0.3333 0.6667 0.3868 1
Zr Zr2 2 0.3333 0.6667 0.0241 1
Zr Zr3 2 0.3333 0.6667 0.7166 1
Zr Zr4 1 0.0000 0.0000 0.5000 1
O O5 6 0.0192 0.5096 0.8776 1
O O6 6 0.1650 0.3299 0.6214 1
] | 3.19 | 0.0 | 0.5629 | 0.0 |
MP | LiFeF4 | data_[Li4Fe4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.1270]
_cell_length_b [4.7209]
_cell_length_c [10.0960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li4 Fe4 F16]'
_cell_volume [291.8769]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2174 0.2492 0.7235 1
Li Li1 2 0.7413 0.2256 0.2720 1
Fe Fe2 2 0.4895 0.2537 0.9954 1
Fe Fe3 2 0.9888 0.2526 0.9969 1
F F4 2 0.2337 0.4768 0.9260 1
F F5 2 0.2398 0.0119 0.0654 1
F F6 2 0.4770 0.0575 0.8316 1
F F7 2 0.5036 0.4399 0.1605 1
F F8 2 0.7375 0.4923 0.9260 1
F F9 2 0.7440 0.0243 0.0644 1
F F10 2 0.9789 0.0516 0.8323 1
F F11 2 0.9976 0.4510 0.1605 1
] | 3.159 | 0.061 | 0.5605 | 0.0635 |
MP | CdGeO3 | data_[Cd1Ge1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7825]
_cell_length_b [3.7825]
_cell_length_c [3.7825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CdGeO3]
_chemical_formula_sum '[Cd1 Ge1 O3]'
_cell_volume [54.1170]
_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
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
Ge Ge1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.102 | 0.324 | 0.0654 | 0.2203 |
MP | GdErO3 | data_[Gd1Er1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2411]
_cell_length_b [4.2411]
_cell_length_c [4.2411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [GdErO3]
_chemical_formula_sum '[Gd1 Er1 O3]'
_cell_volume [76.2868]
_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
[
Gd Gd0 1 0.0000 0.0000 0.0000 1
Er Er1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.366 | 0.735 | 0.1662 | 0.378 |
MP | ScCuO2 | data_[Sc3Cu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2440]
_cell_length_b [3.2440]
_cell_length_c [17.1776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ScCuO2]
_chemical_formula_sum '[Sc3 Cu3 O6]'
_cell_volume [156.5530]
_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
[
Sc Sc0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1072 1
] | 2.167 | 0.0 | 0.473 | 0.0 |
MP | KZn2(PO4)2 | data_[K2Zn4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
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 [5.2515]
_cell_length_b [9.0190]
_cell_length_c [9.5979]
_cell_angle_alpha [97.3345]
_cell_angle_beta [101.5675]
_cell_angle_gamma [106.8367]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KZn2(PO4)2]
_chemical_formula_sum '[K2 Zn4 P4 O16]'
_cell_volume [417.8223]
_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 0.4115 0.7064 0.6784 1
Zn Zn1 2 0.2204 0.6149 0.2348 1
Zn Zn2 2 0.3101 0.1088 0.8880 1
P P3 2 0.0880 0.7548 0.9477 1
P P4 2 0.1538 0.2497 0.6017 1
O O5 2 0.0314 0.5965 0.8459 1
O O6 2 0.0996 0.6948 0.4009 1
O O7 2 0.1515 0.1173 0.6875 1
O O8 2 0.1674 0.1976 0.4444 1
O O9 2 0.1819 0.2220 0.0314 1
O O10 2 0.2616 0.8864 0.8838 1
O O11 2 0.2865 0.7615 0.0993 1
O O12 2 0.4183 0.3971 0.6672 1
] | 0.029 | 0.054 | 0.0246 | 0.0577 |
MP | Ce3Nd2O9 | data_[Ce6Nd4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.9005]
_cell_length_b [3.9005]
_cell_length_c [27.8925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Ce3Nd2O9]
_chemical_formula_sum '[Ce6 Nd4 O18]'
_cell_volume [424.3530]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.5000 0.1523 1
Ce Ce1 2 0.0000 0.5000 0.7500 1
Nd Nd2 4 0.0000 0.5000 0.5573 1
O O3 4 0.0000 0.0000 0.1082 1
O O4 4 0.0000 0.0000 0.2041 1
O O5 4 0.0000 0.0000 0.3018 1
O O6 4 0.0000 0.0000 0.4023 1
O O7 2 0.0000 0.0000 0.0000 1
] | 1.797 | 0.054 | 0.4318 | 0.0577 |
MP | H6C3N4O3 | data_[H48C24N32O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4163]
_cell_length_b [7.2024]
_cell_length_c [21.8517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C3N4O3]
_chemical_formula_sum '[H48 C24 N32 O24]'
_cell_volume [1159.8645]
_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
[
H H0 8 0.0280 0.0573 0.6370 1
H H1 8 0.1259 0.4313 0.6293 1
H H2 8 0.1411 0.1793 0.7011 1
H H3 8 0.1862 0.0760 0.0008 1
H H4 8 0.1864 0.3824 0.2029 1
H H5 8 0.2434 0.1324 0.5419 1
C C6 8 0.0068 0.3082 0.1271 1
C C7 8 0.0918 0.4083 0.9356 1
C C8 8 0.1678 0.0985 0.2066 1
N N9 8 0.0176 0.4927 0.1103 1
N N10 8 0.1038 0.0573 0.6791 1
N N11 8 0.1295 0.2693 0.1782 1
N N12 8 0.2280 0.4983 0.9681 1
O O13 8 0.0529 0.2409 0.9420 1
O O14 8 0.0992 0.1938 0.3993 1
O O15 8 0.2343 0.4007 0.7423 1
] | 4.376 | 0.012 | 0.6399 | 0.0176 |
MP | LiFePH2O5 | data_[Li4Fe4P4H8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.0442]
_cell_length_b [8.2280]
_cell_length_c [5.1098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiFePH2O5]
_chemical_formula_sum '[Li4 Fe4 P4 H8 O20]'
_cell_volume [464.3356]
_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 0.1158 0.8773 0.6957 1
Fe Fe1 4 0.1965 0.6871 0.1992 1
P P2 4 0.1674 0.0872 0.1892 1
H H3 4 0.0073 0.4307 0.8757 1
H H4 4 0.0382 0.3136 0.6431 1
O O5 4 0.0146 0.5956 0.1936 1
O O6 4 0.0499 0.1754 0.1260 1
O O7 4 0.1703 0.9144 0.0605 1
O O8 4 0.1840 0.0640 0.4930 1
O O9 4 0.2185 0.6837 0.5902 1
] | 3.164 | 0.069 | 0.5609 | 0.0698 |
MP | NaDyTi2O6 | data_[Na2Dy2Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.6367]
_cell_length_b [5.5414]
_cell_length_c [5.3306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NaDyTi2O6]
_chemical_formula_sum '[Na2 Dy2 Ti4 O12]'
_cell_volume [225.5791]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.2832 0.9947 1
Dy Dy1 2 0.0000 0.8199 0.5177 1
Ti Ti2 4 0.2475 0.2646 0.5118 1
O O3 4 0.1979 0.5540 0.6918 1
O O4 4 0.2090 0.0354 0.7781 1
O O5 2 0.0000 0.2263 0.4226 1
O O6 2 0.0000 0.7246 0.1015 1
] | 2.354 | 0.011 | 0.4918 | 0.0164 |
MP | NaCoPO4 | data_[Na24Co24P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_5]
_cell_length_a [10.2633]
_cell_length_b [10.2633]
_cell_length_c [24.0943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [170]
_chemical_formula_structural [NaCoPO4]
_chemical_formula_sum '[Na24 Co24 P24 O96]'
_cell_volume [2197.9519]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0061 0.9682 0.4220 1
Na Na1 6 0.0370 0.4896 0.5874 1
Na Na2 6 0.0473 0.5142 0.2538 1
Na Na3 6 0.0642 0.5590 0.9146 1
Co Co4 6 0.1172 0.3010 0.6792 1
Co Co5 6 0.1485 0.8339 0.6826 1
Co Co6 6 0.1728 0.7919 0.3754 1
Co Co7 6 0.3285 0.6571 0.4837 1
P P8 6 0.1183 0.3299 0.8107 1
P P9 6 0.1319 0.7833 0.5065 1
P P10 6 0.1473 0.3106 0.4794 1
P P11 6 0.3129 0.6401 0.6812 1
O O12 6 0.0064 0.1946 0.8467 1
O O13 6 0.0065 0.7107 0.8026 1
O O14 6 0.0097 0.6874 0.5502 1
O O15 6 0.0282 0.1671 0.5106 1
O O16 6 0.0457 0.3161 0.7528 1
O O17 6 0.0579 0.2064 0.1683 1
O O18 6 0.0599 0.7331 0.1362 1
O O19 6 0.0820 0.3210 0.4224 1
O O20 6 0.0843 0.7005 0.4494 1
O O21 6 0.1476 0.4795 0.8384 1
O O22 6 0.1665 0.6499 0.6797 1
O O23 6 0.1860 0.4539 0.5140 1
O O24 6 0.2041 0.4873 0.1919 1
O O25 6 0.2163 0.7204 0.9820 1
O O26 6 0.2192 0.6688 0.3218 1
O O27 6 0.2641 0.6352 0.0742 1
] | 3.068 | 0.038 | 0.5536 | 0.0438 |
MP | Cs8Ga11Cl | data_[Cs48Ga66Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.1668]
_cell_length_b [10.1668]
_cell_length_c [51.2871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs8Ga11Cl]
_chemical_formula_sum '[Cs48 Ga66 Cl6]'
_cell_volume [4591.0063]
_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
[
Cs Cs0 36 0.0287 0.6197 0.8107 1
Cs Cs1 12 0.0000 0.0000 0.0745 1
Ga Ga2 36 0.0009 0.2521 0.7229 1
Ga Ga3 18 0.0000 0.1878 0.2500 1
Ga Ga4 12 0.0000 0.0000 0.2056 1
Cl Cl5 6 0.0000 0.0000 0.0000 1
] | 0.926 | 0.0 | 0.3011 | 0.0 |
MP | Ca3NdF9 | data_[Ca6Nd2F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9190]
_cell_length_b [3.9303]
_cell_length_c [26.8940]
_cell_angle_alpha [86.0925]
_cell_angle_beta [86.0468]
_cell_angle_gamma [60.3039]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca3NdF9]
_chemical_formula_sum '[Ca6 Nd2 F18]'
_cell_volume [358.7133]
_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 1 0.2469 0.2139 0.2568 1
Ca Ca1 1 0.3282 0.3808 0.8919 1
Ca Ca2 1 0.5039 0.5133 0.4969 1
Ca Ca3 1 0.6093 0.5718 0.1390 1
Ca Ca4 1 0.8737 0.8653 0.3769 1
Ca Ca5 1 0.9724 0.9633 0.0158 1
Nd Nd6 1 0.1328 0.1490 0.6263 1
Nd Nd7 1 0.7086 0.7703 0.7688 1
F F8 1 0.0242 0.0864 0.8135 1
F F9 1 0.0874 0.1149 0.7206 1
F F10 1 0.1601 0.1730 0.5300 1
F F11 1 0.1971 0.1925 0.4053 1
F F12 1 0.2706 0.2302 0.1693 1
F F13 1 0.2980 0.2846 0.0444 1
F F14 1 0.3723 0.4323 0.7795 1
F F15 1 0.4527 0.4632 0.6727 1
F F16 1 0.4798 0.4940 0.5803 1
F F17 1 0.5496 0.5397 0.3476 1
F F18 1 0.5897 0.5520 0.2260 1
F F19 1 0.6454 0.6427 0.9860 1
F F20 1 0.6733 0.7287 0.8609 1
F F21 1 0.7986 0.8142 0.6276 1
F F22 1 0.8458 0.8514 0.4677 1
F F23 1 0.9026 0.8780 0.2856 1
F F24 1 0.9522 0.9166 0.1088 1
F F25 1 0.9886 0.0255 0.9232 1
] | 6.136 | 0.134 | 0.7248 | 0.1159 |
MP | Cd(AgO2)2 | data_[Cd8Ag16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.7052]
_cell_length_b [10.2276]
_cell_length_c [13.1691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Cd(AgO2)2]
_chemical_formula_sum '[Cd8 Ag16 O32]'
_cell_volume [903.1088]
_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
[
Cd Cd0 8 0.0000 0.0000 0.5000 1
Ag Ag1 16 0.0000 0.0000 0.1222 1
O O2 32 0.0437 0.1969 0.8756 1
] | 0.427 | 0.059 | 0.1846 | 0.0618 |
MP | Li4Fe5(P3O11)2 | data_[Li8Fe10P12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4973]
_cell_length_b [6.5669]
_cell_length_c [10.9456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4Fe5(P3O11)2]
_chemical_formula_sum '[Li8 Fe10 P12 O44]'
_cell_volume [872.2682]
_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 0.1869 0.1352 0.5689 1
Li Li1 4 0.3392 0.5250 0.8867 1
Fe Fe2 4 0.1409 0.7293 0.2823 1
Fe Fe3 4 0.3318 0.5224 0.3048 1
Fe Fe4 2 0.0000 0.0000 0.0000 1
P P5 4 0.0884 0.2223 0.2785 1
P P6 4 0.2642 0.6003 0.5692 1
P P7 4 0.4195 0.2253 0.0828 1
O O8 4 0.0022 0.1852 0.1500 1
O O9 4 0.0113 0.2349 0.8687 1
O O10 4 0.1611 0.0950 0.7544 1
O O11 4 0.1648 0.0402 0.3293 1
O O12 4 0.1766 0.0653 0.0478 1
O O13 4 0.2479 0.7401 0.1652 1
O O14 4 0.2734 0.7047 0.4458 1
O O15 4 0.3530 0.1136 0.6350 1
O O16 4 0.3822 0.0030 0.1285 1
O O17 4 0.3868 0.2288 0.9378 1
O O18 4 0.4568 0.7355 0.3598 1
] | 3.411 | 0.041 | 0.579 | 0.0465 |
MP | Na2LiMnPCO7 | data_[Na4Li2Mn2P2C2O14]
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
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2936]
_cell_length_b [6.8826]
_cell_length_c [8.8507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2LiMnPCO7]
_chemical_formula_sum '[Na4 Li2 Mn2 P2 C2 O14]'
_cell_volume [321.5649]
_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 0.2143 0.0036 0.7529 1
Li Li1 2 0.3783 0.2500 0.3765 1
Mn Mn2 2 0.2967 0.7500 0.1418 1
P P3 2 0.2174 0.2500 0.0910 1
C C4 2 0.2619 0.7500 0.4432 1
O O5 4 0.3071 0.0703 0.1885 1
O O6 2 0.0704 0.7500 0.3429 1
O O7 2 0.0781 0.7500 0.9320 1
O O8 2 0.2322 0.7500 0.5869 1
O O9 2 0.3276 0.2500 0.9333 1
O O10 2 0.4927 0.7500 0.3986 1
] | 3.862 | 0.023 | 0.6091 | 0.0295 |
MP | K2MgH8(SO6)2 | data_[K8Mg4H32S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0163]
_cell_length_b [9.6206]
_cell_length_c [11.8583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2MgH8(SO6)2]
_chemical_formula_sum '[K8 Mg4 H32 S8 O48]'
_cell_volume [1137.2398]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2396 0.7309 0.1660 1
K K1 4 0.2591 0.2418 0.6669 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
Mg Mg3 2 0.5000 0.0000 0.5000 1
H H4 4 0.0338 0.7214 0.9415 1
H H5 4 0.0464 0.2206 0.4465 1
H H6 4 0.2644 0.0190 0.9244 1
H H7 4 0.2712 0.1351 0.4105 1
H H8 4 0.2724 0.6364 0.9193 1
H H9 4 0.2738 0.5138 0.5543 1
H H10 4 0.3891 0.2456 0.4200 1
H H11 4 0.3967 0.7365 0.9202 1
S S12 4 0.0458 0.5050 0.7957 1
S S13 4 0.4784 0.5068 0.2908 1
O O14 4 0.0122 0.2189 0.0053 1
O O15 4 0.0581 0.5111 0.6719 1
O O16 4 0.0953 0.0057 0.6797 1
O O17 4 0.1146 0.1253 0.3420 1
O O18 4 0.1176 0.6294 0.8497 1
O O19 4 0.2089 0.5098 0.4855 1
O O20 4 0.3590 0.1580 0.4538 1
O O21 4 0.3599 0.6587 0.9634 1
O O22 4 0.3768 0.5253 0.6825 1
O O23 4 0.3936 0.0896 0.8534 1
O O24 4 0.4383 0.0116 0.6668 1
O O25 4 0.4526 0.6535 0.3220 1
] | 5.394 | 0.0 | 0.6922 | 0.0 |
MP | Sr20P12Cl(O16F)3 | data_[Sr20P12Cl1O48F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3600]
_cell_length_b [9.9047]
_cell_length_c [17.1541]
_cell_angle_alpha [90.0081]
_cell_angle_beta [90.0007]
_cell_angle_gamma [90.0023]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr20P12Cl(O16F)3]
_chemical_formula_sum '[Sr20 P12 Cl1 O48 F3]'
_cell_volume [1250.4994]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0011 0.0022 0.3347 1
Sr Sr1 1 0.0015 0.0016 0.6660 1
Sr Sr2 1 0.0021 0.4984 0.1674 1
Sr Sr3 1 0.0028 0.4977 0.8319 1
Sr Sr4 1 0.2501 0.6164 0.6256 1
Sr Sr5 1 0.2501 0.6308 0.3792 1
Sr Sr6 1 0.2502 0.2524 0.4954 1
Sr Sr7 1 0.2540 0.7550 0.9950 1
Sr Sr8 1 0.2545 0.1298 0.8793 1
Sr Sr9 1 0.2546 0.1155 0.1254 1
Sr Sr10 1 0.4980 0.4991 0.1668 1
Sr Sr11 1 0.4984 0.0010 0.6665 1
Sr Sr12 1 0.5011 0.0038 0.3331 1
Sr Sr13 1 0.5017 0.4967 0.8338 1
Sr Sr14 1 0.7499 0.7470 0.5056 1
Sr Sr15 1 0.7504 0.3678 0.6206 1
Sr Sr16 1 0.7505 0.3838 0.3743 1
Sr Sr17 1 0.7538 0.8750 0.8620 1
Sr Sr18 1 0.7541 0.8570 0.1319 1
Sr Sr19 1 0.7548 0.2686 0.0059 1
P P20 1 0.2500 0.3317 0.3012 1
P P21 1 0.2502 0.2856 0.6835 1
P P22 1 0.2502 0.8828 0.5151 1
P P23 1 0.2507 0.3853 0.0158 1
P P24 1 0.2508 0.8307 0.7993 1
P P25 1 0.2508 0.7840 0.1851 1
P P26 1 0.7500 0.1170 0.4849 1
P P27 1 0.7502 0.7131 0.3185 1
P P28 1 0.7502 0.6661 0.6972 1
P P29 1 0.7503 0.1677 0.2008 1
P P30 1 0.7504 0.2168 0.8156 1
P P31 1 0.7505 0.6193 0.9829 1
Cl Cl32 1 0.6466 0.0003 0.0001 1
O O33 1 0.0789 0.8024 0.5414 1
O O34 1 0.0792 0.4118 0.3281 1
O O35 1 0.0795 0.2859 0.6298 1
O O36 1 0.0809 0.7841 0.1310 1
O O37 1 0.0811 0.9120 0.8265 1
O O38 1 0.0814 0.3038 0.0432 1
O O39 1 0.2485 0.5242 0.0589 1
O O40 1 0.2491 0.8264 0.7084 1
O O41 1 0.2492 0.6498 0.2328 1
O O42 1 0.2495 0.1514 0.7313 1
O O43 1 0.2496 0.3269 0.2101 1
O O44 1 0.2496 0.4038 0.9257 1
O O45 1 0.2498 0.9095 0.2398 1
O O46 1 0.2499 0.6859 0.8347 1
O O47 1 0.2499 0.1866 0.3363 1
O O48 1 0.2502 0.0215 0.5585 1
O O49 1 0.2504 0.9035 0.4250 1
O O50 1 0.2505 0.4108 0.7385 1
O O51 1 0.4211 0.8022 0.5416 1
O O52 1 0.4214 0.2858 0.6301 1
O O53 1 0.4216 0.4112 0.3280 1
O O54 1 0.4228 0.9105 0.8252 1
O O55 1 0.4230 0.7831 0.1323 1
O O56 1 0.4232 0.3071 0.0427 1
O O57 1 0.5745 0.6905 0.9549 1
O O58 1 0.5750 0.0880 0.1798 1
O O59 1 0.5751 0.2255 0.8661 1
O O60 1 0.5791 0.7093 0.3715 1
O O61 1 0.5792 0.1979 0.4585 1
O O62 1 0.5792 0.5883 0.6689 1
O O63 1 0.7487 0.0902 0.7613 1
O O64 1 0.7490 0.3127 0.1648 1
O O65 1 0.7494 0.5934 0.0728 1
O O66 1 0.7497 0.0962 0.5751 1
O O67 1 0.7500 0.9784 0.4416 1
O O68 1 0.7502 0.8144 0.6666 1
O O69 1 0.7503 0.5933 0.2594 1
O O70 1 0.7506 0.8506 0.2739 1
O O71 1 0.7506 0.6645 0.7882 1
O O72 1 0.7585 0.3496 0.7664 1
O O73 1 0.7585 0.1749 0.2918 1
O O74 1 0.7597 0.4819 0.9380 1
O O75 1 0.9182 0.7046 0.9585 1
O O76 1 0.9185 0.0865 0.1717 1
O O77 1 0.9188 0.2138 0.8707 1
O O78 1 0.9210 0.7094 0.3716 1
O O79 1 0.9212 0.1977 0.4589 1
O O80 1 0.9213 0.5884 0.6688 1
F F81 1 0.2218 0.0005 0.0001 1
F F82 1 0.2500 0.4995 0.4999 1
F F83 1 0.7501 0.4996 0.5000 1
] | 5.164 | 0.004 | 0.6812 | 0.0073 |
MP | Mg(SiB6)2 | data_[Mg4Si8B48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0293]
_cell_length_b [6.1252]
_cell_length_c [8.3968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg(SiB6)2]
_chemical_formula_sum '[Mg4 Si8 B48]'
_cell_volume [567.2571]
_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
[
Mg Mg0 4 0.0701 0.2500 0.6591 1
Si Si1 4 0.0815 0.2500 0.3678 1
Si Si2 4 0.0847 0.7500 0.1012 1
B B3 8 0.1694 0.5151 0.4669 1
B B4 8 0.1730 0.0174 0.0302 1
B B5 8 0.2083 0.5922 0.6664 1
B B6 8 0.2130 0.0910 0.8335 1
B B7 4 0.0973 0.7500 0.5570 1
B B8 4 0.1007 0.2500 0.9456 1
B B9 4 0.1478 0.7500 0.3454 1
B B10 4 0.1535 0.2500 0.1488 1
] | 2.058 | 0.0 | 0.4615 | 0.0 |
MP | K2RbPrV2O8 | data_[K2Rb1Pr1V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.1800]
_cell_length_b [6.1800]
_cell_length_c [7.9189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2RbPrV2O8]
_chemical_formula_sum '[K2 Rb1 Pr1 V2 O8]'
_cell_volume [261.9177]
_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 0.7069 1
Rb Rb1 1 0.0000 0.0000 0.0000 1
Pr Pr2 1 0.0000 0.0000 0.5000 1
V V3 2 0.3333 0.6667 0.2449 1
O O4 6 0.1783 0.3566 0.3217 1
O O5 2 0.3333 0.6667 0.0324 1
] | 3.424 | 0.0 | 0.5799 | 0.0 |
MP | Bi10(MoO8)3 | data_[Bi20Mo6O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [23.9388]
_cell_length_b [5.7426]
_cell_length_c [8.8530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Bi10(MoO8)3]
_chemical_formula_sum '[Bi20 Mo6 O48]'
_cell_volume [1210.9320]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0365 0.4923 0.3243 1
Bi Bi1 4 0.0756 0.9931 0.5881 1
Bi Bi2 4 0.1484 0.9716 0.2486 1
Bi Bi3 4 0.1941 0.4072 0.5467 1
Bi Bi4 4 0.2384 0.9629 0.8115 1
Mo Mo5 4 0.1263 0.4455 0.9264 1
Mo Mo6 2 0.0000 0.9996 0.0000 1
O O7 4 0.0137 0.8289 0.8380 1
O O8 4 0.0599 0.1806 0.0627 1
O O9 4 0.0738 0.3688 0.7733 1
O O10 4 0.1038 0.7552 0.4063 1
O O11 4 0.1083 0.6278 0.0810 1
O O12 4 0.1088 0.2438 0.4191 1
O O13 4 0.1729 0.2092 0.9950 1
O O14 4 0.1735 0.0647 0.6452 1
O O15 4 0.1741 0.6263 0.8308 1
O O16 4 0.2237 0.2316 0.3490 1
O O17 4 0.2241 0.7501 0.3130 1
O O18 2 0.0000 0.2222 0.5000 1
O O19 2 0.0000 0.7035 0.5000 1
] | 2.691 | 0.0 | 0.5226 | 0.0 |
MP | K3ZrC3O13 | data_[K12Zr4C12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
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 [6.8933]
_cell_length_b [11.5193]
_cell_length_c [17.5165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4827]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3ZrC3O13]
_chemical_formula_sum '[K12 Zr4 C12 O52]'
_cell_volume [1319.1780]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0525 0.6595 0.1265 1
K K1 4 0.1198 0.0181 0.1810 1
K K2 4 0.3681 0.1304 0.6053 1
Zr Zr3 4 0.4615 0.6385 0.5652 1
C C4 4 0.0731 0.6697 0.4812 1
C C5 4 0.3123 0.0716 0.7881 1
C C6 4 0.4204 0.1406 0.4008 1
O O7 4 0.1101 0.1799 0.0608 1
O O8 4 0.1361 0.6342 0.5580 1
O O9 4 0.1912 0.0040 0.4710 1
O O10 4 0.2054 0.0363 0.7201 1
O O11 4 0.2284 0.7288 0.2943 1
O O12 4 0.2290 0.6933 0.4548 1
O O13 4 0.2335 0.1121 0.8429 1
O O14 4 0.3347 0.0447 0.3724 1
O O15 4 0.3697 0.2005 0.4556 1
O O16 4 0.3953 0.6841 0.2976 1
O O17 4 0.4280 0.0352 0.0166 1
O O18 4 0.4436 0.6895 0.1262 1
O O19 4 0.4841 0.5718 0.6863 1
] | 0.101 | 0.412 | 0.0649 | 0.2599 |
MP | Ba2LuBiO6 | data_[Ba6Lu3Bi3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.0941]
_cell_length_b [6.0941]
_cell_length_c [14.9142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba2LuBiO6]
_chemical_formula_sum '[Ba6 Lu3 Bi3 O18]'
_cell_volume [479.6790]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2508 1
Lu Lu1 3 0.0000 0.0000 0.0000 1
Bi Bi2 3 -0.0000 0.0000 0.5000 1
O O3 18 0.0042 0.4849 0.2494 1
] | 1.452 | 0.0 | 0.387 | 0.0 |
MP | RbCrO2 | data_[Rb3Cr3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.1767]
_cell_length_b [3.1767]
_cell_length_c [18.8538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbCrO2]
_chemical_formula_sum '[Rb3 Cr3 O6]'
_cell_volume [164.7711]
_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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1
Cr Cr1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2204 1
] | 2.8 | 0.0 | 0.5319 | 0.0 |
MP | Bi2Au5F21 | data_[Bi8Au20F84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [8.4096]
_cell_length_b [8.4096]
_cell_length_c [26.1571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Bi2Au5F21]
_chemical_formula_sum '[Bi8 Au20 F84]'
_cell_volume [1849.8650]
_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
[
Bi Bi0 8 0.0571 0.5713 0.7521 1
Au Au1 8 0.0891 0.8554 0.4067 1
Au Au2 8 0.1787 0.7923 0.6110 1
Au Au3 4 0.0581 0.9419 0.2500 1
F F4 8 0.0275 0.1342 0.6411 1
F F5 8 0.0323 0.6841 0.4552 1
F F6 8 0.0449 0.6785 0.5609 1
F F7 8 0.0590 0.7089 0.2518 1
F F8 8 0.0645 0.1781 0.2512 1
F F9 8 0.0675 0.6777 0.6661 1
F F10 8 0.0853 0.6934 0.8392 1
F F11 8 0.0867 0.7247 0.0498 1
F F12 8 0.0899 0.7227 0.9462 1
F F13 8 0.0933 0.1976 0.8651 1
F F14 4 0.2197 0.2197 0.5000 1
] | 1.228 | 0.0 | 0.3535 | 0.0 |
MP | Hg2PCl2 | data_[Hg8P4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8885]
_cell_length_b [8.1664]
_cell_length_c [7.7466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg2PCl2]
_chemical_formula_sum '[Hg8 P4 Cl8]'
_cell_volume [502.8825]
_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 4 0.2067 0.5000 0.4284 1
Hg Hg1 4 0.2500 0.2500 0.0000 1
P P2 4 0.1381 0.5000 0.0843 1
Cl Cl3 4 0.0000 0.2774 0.5000 1
Cl Cl4 4 0.1076 0.0000 0.2212 1
] | 1.468 | 0.029 | 0.3892 | 0.0354 |
MP | KRbHg2 | data_[K2Rb2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.1616]
_cell_length_b [14.8857]
_cell_length_c [18.6053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [KRbHg2]
_chemical_formula_sum '[K2 Rb2 Hg4]'
_cell_volume [3645.1385]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Rb Rb1 2 0.0000 0.5000 0.0000 1
Hg Hg2 4 0.0000 0.2466 0.0000 1
] | 0.108 | 0.543 | 0.0683 | 0.3121 |
MP | In14Sn5S26 | data_[In28Sn10S52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [38.3205]
_cell_length_b [3.9015]
_cell_length_c [13.8822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9328]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [In14Sn5S26]
_chemical_formula_sum '[In28 Sn10 S52]'
_cell_volume [2075.2480]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0407 0.5000 0.7920 1
In In1 2 0.0857 0.5000 0.4912 1
In In2 2 0.1037 0.0000 0.9645 1
In In3 2 0.1673 0.0000 0.4328 1
In In4 2 0.2193 0.5000 0.9134 1
In In5 2 0.2485 0.0000 0.6218 1
In In6 2 0.2547 0.5000 0.3683 1
In In7 2 0.2821 0.0000 0.0977 1
In In8 2 0.3350 0.5000 0.5681 1
In In9 2 0.3946 0.5000 0.0398 1
In In10 2 0.4111 0.0000 0.5016 1
In In11 2 0.4577 0.0000 0.2081 1
In In12 2 0.4988 0.5000 0.0007 1
In In13 2 0.4989 0.5000 0.5001 1
Sn Sn14 2 0.0677 0.5000 0.2233 1
Sn Sn15 2 0.1515 0.5000 0.7179 1
Sn Sn16 2 0.1692 0.5000 0.1448 1
Sn Sn17 2 0.3314 0.0000 0.8569 1
Sn Sn18 2 0.4297 0.0000 0.7699 1
S S19 2 0.0069 0.0000 0.1819 1
S S20 2 0.0328 0.5000 0.6020 1
S S21 2 0.0511 0.5000 0.9873 1
S S22 2 0.0547 0.0000 0.3940 1
S S23 2 0.0890 0.0000 0.7866 1
S S24 2 0.1138 0.0000 0.1460 1
S S25 2 0.1266 0.0000 0.5770 1
S S26 2 0.1319 0.5000 0.3552 1
S S27 2 0.1486 0.5000 0.9486 1
S S28 2 0.2071 0.0000 0.7807 1
S S29 2 0.2075 0.5000 0.5412 1
S S30 2 0.2136 0.0000 0.3083 1
S S31 2 0.2156 0.0000 0.0476 1
S S32 2 0.2844 0.5000 0.9505 1
S S33 2 0.2861 0.5000 0.6906 1
S S34 2 0.2876 0.0000 0.4670 1
S S35 2 0.2912 0.5000 0.2142 1
S S36 2 0.3509 0.0000 0.0449 1
S S37 2 0.3679 0.0000 0.6522 1
S S38 2 0.3746 0.5000 0.4261 1
S S39 2 0.3873 0.5000 0.8567 1
S S40 2 0.4136 0.5000 0.2127 1
S S41 2 0.4453 0.5000 0.6077 1
S S42 2 0.4513 0.0000 0.0096 1
S S43 2 0.4684 0.0000 0.3990 1
S S44 2 0.4957 0.5000 0.8179 1
] | 0.648 | 0.1 | 0.2423 | 0.0929 |
MP | Na2SO3 | data_[Na4S2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.5228]
_cell_length_b [5.5228]
_cell_length_c [6.1993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Na2SO3]
_chemical_formula_sum '[Na4 S2 O6]'
_cell_volume [163.7531]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.6659 1
Na Na1 1 0.0000 0.0000 0.0000 1
Na Na2 1 0.0000 0.0000 0.5000 1
S S3 2 0.3333 0.6667 0.1649 1
O O4 6 0.1208 0.3823 0.2652 1
] | 4.916 | 0.062 | 0.6689 | 0.0643 |
MP | Li7Mn(O2F)2 | data_[Li7Mn1O4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5007]
_cell_length_b [5.5100]
_cell_length_c [5.7343]
_cell_angle_alpha [90.8133]
_cell_angle_beta [116.7731]
_cell_angle_gamma [115.1713]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Mn(O2F)2]
_chemical_formula_sum '[Li7 Mn1 O4 F2]'
_cell_volume [135.8026]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1195 0.2032 0.6365 1
Li Li1 1 0.1695 0.4729 0.3090 1
Li Li2 1 0.2718 0.6512 0.9629 1
Li Li3 1 0.4421 0.9411 0.6729 1
Li Li4 1 0.6090 0.1160 0.3376 1
Li Li5 1 0.7393 0.5088 0.6808 1
Li Li6 1 0.8847 0.7613 0.3542 1
Mn Mn7 1 0.0176 0.0107 0.0072 1
O O8 1 0.1045 0.8746 0.7521 1
O O9 1 0.2012 0.8155 0.2509 1
O O10 1 0.8692 0.2325 0.7704 1
O O11 1 0.8810 0.0873 0.2406 1
F F12 1 0.4450 0.5795 0.7238 1
F F13 1 0.5091 0.4322 0.2793 1
] | 2.621 | 0.065 | 0.5165 | 0.0667 |
MP | LiV2P4(HO8)2 | data_[Li2V4P8H4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3445]
_cell_length_b [9.2355]
_cell_length_c [9.2856]
_cell_angle_alpha [116.3917]
_cell_angle_beta [97.5907]
_cell_angle_gamma [97.3764]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV2P4(HO8)2]
_chemical_formula_sum '[Li2 V4 P8 H4 O32]'
_cell_volume [546.7013]
_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 0.3510 0.2631 0.6335 1
Li Li1 1 0.6491 0.7314 0.3630 1
V V2 1 0.5024 0.4999 0.5007 1
V V3 1 0.5037 0.0002 0.9996 1
V V4 1 0.9962 0.4991 0.9996 1
V V5 1 0.9979 0.0005 0.4998 1
P P6 1 0.2315 0.6115 0.7642 1
P P7 1 0.2355 0.1130 0.2613 1
P P8 1 0.2587 0.7343 0.3858 1
P P9 1 0.2655 0.2382 0.8936 1
P P10 1 0.7295 0.7580 0.1069 1
P P11 1 0.7339 0.2618 0.6141 1
P P12 1 0.7709 0.8860 0.7408 1
P P13 1 0.7747 0.3883 0.2412 1
H H14 1 0.0087 0.0101 0.0162 1
H H15 1 0.0113 0.5120 0.5200 1
H H16 1 0.4868 0.9795 0.4872 1
H H17 1 0.4921 0.4843 0.9915 1
O O18 1 0.0530 0.0928 0.1493 1
O O19 1 0.0539 0.5989 0.6497 1
O O20 1 0.1352 0.8372 0.4970 1
O O21 1 0.1396 0.3366 0.0052 1
O O22 1 0.1476 0.6534 0.2060 1
O O23 1 0.1616 0.1578 0.7117 1
O O24 1 0.1737 0.5673 0.8974 1
O O25 1 0.1920 0.0781 0.4033 1
O O26 1 0.3151 0.6053 0.4321 1
O O27 1 0.3217 0.1049 0.9376 1
O O28 1 0.3495 0.7909 0.8517 1
O O29 1 0.3520 0.2942 0.3486 1
O O30 1 0.3565 0.4924 0.6704 1
O O31 1 0.3668 0.0026 0.1655 1
O O32 1 0.4436 0.8498 0.4023 1
O O33 1 0.4457 0.3520 0.9030 1
O O34 1 0.5535 0.6437 0.0955 1
O O35 1 0.5551 0.1464 0.5956 1
O O36 1 0.6335 0.9949 0.8342 1
O O37 1 0.6425 0.5045 0.3291 1
O O38 1 0.6501 0.7049 0.6522 1
O O39 1 0.6525 0.2081 0.1476 1
O O40 1 0.6782 0.8935 0.0623 1
O O41 1 0.6873 0.3946 0.5683 1
O O42 1 0.8079 0.9201 0.5963 1
O O43 1 0.8268 0.4327 0.1041 1
O O44 1 0.8381 0.8417 0.2883 1
O O45 1 0.8516 0.3466 0.7946 1
O O46 1 0.8600 0.6623 0.9959 1
O O47 1 0.8654 0.1633 0.5059 1
O O48 1 0.9480 0.9101 0.8561 1
O O49 1 0.9486 0.4045 0.3554 1
] | 1.198 | 0.056 | 0.3487 | 0.0594 |
MP | CsBaIn2(PO4)3 | data_[Cs4Ba4In8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.4229]
_cell_length_b [10.4229]
_cell_length_c [10.4229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CsBaIn2(PO4)3]
_chemical_formula_sum '[Cs4 Ba4 In8 P12 O48]'
_cell_volume [1132.3178]
_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 0.0461 0.0461 0.0461 1
Ba Ba1 4 0.1851 0.3149 0.6851 1
In In2 4 0.0983 0.9017 0.4017 1
In In3 4 0.1694 0.6694 0.8306 1
P P4 12 0.0146 0.2137 0.3783 1
O O5 12 0.0022 0.5652 0.7648 1
O O6 12 0.0080 0.0727 0.3325 1
O O7 12 0.0513 0.7960 0.2263 1
O O8 12 0.0898 0.8462 0.7566 1
] | 3.578 | 0.005 | 0.5905 | 0.0088 |
MP | Ca4SN4 | data_[Ca16S4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.6295]
_cell_length_b [3.5526]
_cell_length_c [14.6541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca4SN4]
_chemical_formula_sum '[Ca16 S4 N16]'
_cell_volume [605.4414]
_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 0.1108 0.2500 0.1714 1
Ca Ca1 4 0.1193 0.7500 0.9617 1
Ca Ca2 4 0.1229 0.7500 0.3745 1
Ca Ca3 4 0.1412 0.2500 0.7667 1
S S4 4 0.1131 0.7500 0.5638 1
N N5 4 0.0010 0.2500 0.8869 1
N N6 4 0.0506 0.7500 0.6566 1
N N7 4 0.2308 0.2500 0.3157 1
N N8 4 0.2439 0.7500 0.5488 1
] | 0.202 | 0.317 | 0.109 | 0.217 |
MP | Na8Co2O7 | data_[Na32Co8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6529]
_cell_length_b [11.0150]
_cell_length_c [10.1018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6146]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na8Co2O7]
_chemical_formula_sum '[Na32 Co8 O28]'
_cell_volume [922.6269]
_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 0.0805 0.0409 0.1456 1
Na Na1 4 0.1057 0.7411 0.5325 1
Na Na2 4 0.1216 0.0238 0.4228 1
Na Na3 4 0.2556 0.5550 0.2150 1
Na Na4 4 0.2857 0.2499 0.5689 1
Na Na5 4 0.3395 0.5046 0.5158 1
Na Na6 4 0.4321 0.0266 0.3562 1
Na Na7 4 0.4990 0.2318 0.8735 1
Co Co8 4 0.0930 0.1985 0.7731 1
Co Co9 4 0.3094 0.7140 0.8454 1
O O10 4 0.1015 0.1109 0.6210 1
O O11 4 0.1020 0.7006 0.2843 1
O O12 4 0.1078 0.1115 0.9341 1
O O13 4 0.2490 0.1747 0.3191 1
O O14 4 0.3180 0.6187 0.6991 1
O O15 4 0.3299 0.6169 0.0054 1
O O16 4 0.4568 0.6508 0.3957 1
] | 1.412 | 0.011 | 0.3813 | 0.0164 |
MP | Zr6FeI14 | data_[Zr24Fe4I56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.3257]
_cell_length_b [15.0411]
_cell_length_c [13.3697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Zr6FeI14]
_chemical_formula_sum '[Zr24 Fe4 I56]'
_cell_volume [3282.9946]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 16 0.1102 0.0650 0.1120 1
Zr Zr1 8 0.0000 0.1367 0.8998 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
I I3 16 0.1233 0.2370 0.0096 1
I I4 16 0.1240 0.0892 0.7545 1
I I5 8 0.0000 0.1499 0.2611 1
I I6 8 0.2496 0.0000 0.5000 1
I I7 8 0.2500 0.1468 0.2500 1
] | 1.013 | 0.0 | 0.3172 | 0.0 |
MP | Sr(CuO)2 | data_[Sr4Cu8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.5225]
_cell_length_b [5.5225]
_cell_length_c [9.8556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Sr(CuO)2]
_chemical_formula_sum '[Sr4 Cu8 O8]'
_cell_volume [300.5812]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.5000 1
Cu Cu1 8 0.0000 0.2500 0.1250 1
O O2 8 0.0000 0.0000 0.2506 1
] | 1.816 | 0.0 | 0.434 | 0.0 |
MP | UH4(C2O5)2 | data_[U4H16C16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5715]
_cell_length_b [8.5513]
_cell_length_c [9.6446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [UH4(C2O5)2]
_chemical_formula_sum '[U4 H16 C16 O40]'
_cell_volume [871.7771]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.2494 0.2500 1
H H1 8 0.2134 0.2795 0.8241 1
H H2 8 0.2173 0.1436 0.7096 1
C C3 8 0.0512 0.4551 0.9617 1
C C4 8 0.0619 0.0354 0.5276 1
O O5 8 0.0897 0.4850 0.3498 1
O O6 8 0.0899 0.3286 0.0151 1
O O7 8 0.1009 0.0127 0.1455 1
O O8 8 0.1145 0.1356 0.4520 1
O O9 8 0.2337 0.2735 0.2430 1
] | 0.156 | 0.115 | 0.0901 | 0.1033 |
MP | LiPr(WO4)2 | data_[Li2Pr2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2034]
_cell_length_b [7.4889]
_cell_length_c [7.6070]
_cell_angle_alpha [113.6788]
_cell_angle_beta [115.7228]
_cell_angle_gamma [91.0662]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiPr(WO4)2]
_chemical_formula_sum '[Li2 Pr2 W4 O16]'
_cell_volume [329.1884]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2573 0.6653 0.0042 1
Pr Pr1 2 0.1863 0.2891 0.4651 1
W W2 2 0.2581 0.2921 0.0309 1
W W3 2 0.3521 0.8979 0.7185 1
O O4 2 0.0392 0.3065 0.0940 1
O O5 2 0.1352 0.9916 0.8038 1
O O6 2 0.1768 0.6437 0.5646 1
O O7 2 0.1821 0.3614 0.8076 1
O O8 2 0.2936 0.9949 0.5243 1
O O9 2 0.3867 0.1749 0.2610 1
O O10 2 0.4428 0.5367 0.2454 1
O O11 2 0.4814 0.8283 0.0073 1
] | 3.646 | 0.0 | 0.5951 | 0.0 |
MP | LiMg3P3O11 | data_[Li4Mg12P12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [Pnma]
_cell_length_a [9.1572]
_cell_length_b [10.7292]
_cell_length_c [8.4036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMg3P3O11]
_chemical_formula_sum '[Li4 Mg12 P12 O44]'
_cell_volume [825.6533]
_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 0.1872 0.2500 0.9747 1
Mg Mg1 8 0.0456 0.0900 0.6404 1
Mg Mg2 4 0.0000 0.0000 0.0000 1
P P3 8 0.2108 0.1091 0.2859 1
P P4 4 0.1468 0.7500 0.2105 1
O O5 8 0.0726 0.6325 0.1447 1
O O6 8 0.0984 0.0636 0.4102 1
O O7 8 0.1495 0.1151 0.1179 1
O O8 8 0.1499 0.5300 0.7992 1
O O9 4 0.1084 0.7500 0.3924 1
O O10 4 0.1850 0.2500 0.6887 1
O O11 4 0.2408 0.7500 0.8365 1
] | 5.309 | 0.0 | 0.6882 | 0.0 |
MP | PrBrCl2 | data_[Pr2Br2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.6747]
_cell_length_b [4.3401]
_cell_length_c [7.7588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0056]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [PrBrCl2]
_chemical_formula_sum '[Pr2 Br2 Cl4]'
_cell_volume [226.0253]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.3394 0.0000 0.6703 1
Pr Pr1 1 0.6690 0.5000 0.3430 1
Br Br2 1 0.3726 0.0000 0.0864 1
Br Br3 1 0.9181 0.0000 0.2891 1
Cl Cl4 1 0.0853 0.5000 0.6870 1
Cl Cl5 1 0.3178 0.5000 0.4065 1
Cl Cl6 1 0.6000 0.5000 0.9086 1
Cl Cl7 1 0.6978 0.0000 0.6091 1
] | 3.863 | 0.005 | 0.6092 | 0.0088 |
MP | Ba4Ti3O10 | data_[Ba16Ti12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [5.7800]
_cell_length_b [29.3775]
_cell_length_c [5.8059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Ba4Ti3O10]
_chemical_formula_sum '[Ba16 Ti12 O40]'
_cell_volume [985.8624]
_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 0.0000 0.0676 0.9923 1
Ba Ba1 8 0.0000 0.2013 0.9947 1
Ti Ti2 8 0.0000 0.1373 0.4774 1
Ti Ti3 4 0.0000 0.0000 0.4759 1
O O4 16 0.2416 0.1370 0.2603 1
O O5 8 0.0000 0.0681 0.5086 1
O O6 8 0.0000 0.2036 0.5098 1
O O7 8 0.2417 0.0000 0.2638 1
] | 2.213 | 0.022 | 0.4777 | 0.0285 |
MP | SrVSi2O7 | data_[Sr4V4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.3826]
_cell_length_b [14.8370]
_cell_length_c [7.1138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrVSi2O7]
_chemical_formula_sum '[Sr4 V4 Si8 O28]'
_cell_volume [568.1261]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2042 0.2500 1
V V1 4 0.0000 0.1079 0.7500 1
Si Si2 8 0.0000 0.3922 0.5240 1
O O3 16 0.2485 0.1532 0.5607 1
O O4 4 0.0000 0.0030 0.2500 1
O O5 4 0.0000 0.3627 0.7500 1
O O6 4 0.0000 0.5000 0.0000 1
] | 2.855 | 0.011 | 0.5365 | 0.0164 |
MP | Li3V2(O2F)2 | data_[Li9V6O12F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.1400]
_cell_length_b [8.9520]
_cell_length_c [7.3753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li3V2(O2F)2]
_chemical_formula_sum '[Li9 V6 O12 F6]'
_cell_volume [339.2436]
_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 0.3110 0.1667 0.3751 1
Li Li1 2 0.6827 0.1662 0.6308 1
Li Li2 2 0.8510 0.3222 0.3545 1
Li Li3 1 0.1375 0.0000 0.6386 1
Li Li4 1 0.3169 0.5000 0.4007 1
Li Li5 1 0.7113 0.5000 0.6349 1
V V6 2 0.0038 0.1665 0.9984 1
V V7 2 0.4950 0.3329 0.9967 1
V V8 1 0.5079 0.0000 0.0093 1
V V9 1 0.9977 0.5000 0.9908 1
O O10 2 0.1561 0.3320 0.1454 1
O O11 2 0.3178 0.1609 0.8632 1
O O12 2 0.6876 0.1716 0.1384 1
O O13 2 0.8304 0.3326 0.8519 1
O O14 1 0.1671 0.0000 0.1456 1
O O15 1 0.3121 0.5000 0.8637 1
O O16 1 0.6822 0.5000 0.1341 1
O O17 1 0.8412 0.0000 0.8508 1
F F18 2 0.5222 0.3316 0.4871 1
F F19 2 0.9974 0.1662 0.5020 1
F F20 1 0.4718 0.0000 0.5176 1
F F21 1 0.9772 0.5000 0.4676 1
] | 0.98 | 0.069 | 0.3112 | 0.0698 |
MP | Ca2MnWO6 | data_[Ca4Mn2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5204]
_cell_length_b [5.7384]
_cell_length_c [9.6310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2MnWO6]
_chemical_formula_sum '[Ca4 Mn2 W2 O12]'
_cell_volume [250.9320]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2679 0.0560 0.2535 1
Mn Mn1 2 0.5000 0.0000 0.0000 1
W W2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1318 0.0396 0.7351 1
O O4 4 0.2404 0.7176 0.5594 1
O O5 4 0.3360 0.1866 0.5486 1
] | 2.182 | 0.0 | 0.4746 | 0.0 |
MP | Y2GeO5 | data_[Y8Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3737]
_cell_length_b [7.0311]
_cell_length_c [6.8115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y2GeO5]
_chemical_formula_sum '[Y8 Ge4 O20]'
_cell_volume [437.3738]
_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 0.1423 0.1390 0.4755 1
Y Y1 4 0.4720 0.1244 0.2699 1
Ge Ge2 4 0.1991 0.5957 0.4851 1
O O3 4 0.1040 0.6966 0.0075 1
O O4 4 0.1192 0.0689 0.7964 1
O O5 4 0.2186 0.0776 0.1869 1
O O6 4 0.3911 0.6403 0.5116 1
O O7 4 0.3919 0.1174 0.5745 1
] | 3.762 | 0.002 | 0.6027 | 0.0042 |
MP | Sc2O3 | data_[Sc2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.3897]
_cell_length_b [3.3897]
_cell_length_c [5.6660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sc2O3]
_chemical_formula_sum '[Sc2 O3]'
_cell_volume [56.3801]
_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
[
Sc Sc0 2 0.3333 0.6667 0.2488 1
O O1 2 0.3333 0.6667 0.6480 1
O O2 1 0.0000 0.0000 0.0000 1
] | 3.391 | 0.132 | 0.5775 | 0.1146 |
MP | BaMgHg2 | data_[Ba2Mg2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.3960]
_cell_length_b [13.4440]
_cell_length_c [19.0138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaMgHg2]
_chemical_formula_sum '[Ba2 Mg2 Hg4]'
_cell_volume [3424.3054]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.5000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.2287 0.0000 0.0000 1
] | 0.145 | 1.137 | 0.0853 | 0.4886 |
MP | Ba8Co7O19 | data_[Ba16Co14O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.7919]
_cell_length_b [10.8142]
_cell_length_c [11.7218]
_cell_angle_alpha [104.5285]
_cell_angle_beta [105.7383]
_cell_angle_gamma [115.5775]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba8Co7O19]
_chemical_formula_sum '[Ba16 Co14 O38]'
_cell_volume [1075.7280]
_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 0.0350 0.2883 0.8227 1
Ba Ba1 1 0.0511 0.2847 0.3189 1
Ba Ba2 1 0.0811 0.5775 0.1629 1
Ba Ba3 1 0.1109 0.6014 0.6809 1
Ba Ba4 1 0.2642 0.0571 0.8426 1
Ba Ba5 1 0.2811 0.0446 0.3318 1
Ba Ba6 1 0.3375 0.3358 0.6664 1
Ba Ba7 1 0.3682 0.3628 0.1911 1
Ba Ba8 1 0.5326 0.8246 0.3378 1
Ba Ba9 1 0.5738 0.0693 0.1390 1
Ba Ba10 1 0.5766 0.0699 0.6878 1
Ba Ba11 1 0.5842 0.7877 0.8376 1
Ba Ba12 1 0.7867 0.5163 0.8213 1
Ba Ba13 1 0.8006 0.5006 0.3417 1
Ba Ba14 1 0.8193 0.8230 0.1830 1
Ba Ba15 1 0.8227 0.8115 0.6383 1
Co Co16 1 0.0351 0.9444 0.4944 1
Co Co17 1 0.1350 0.8467 0.0142 1
Co Co18 1 0.1690 0.7916 0.4889 1
Co Co19 1 0.2852 0.7135 0.9866 1
Co Co20 1 0.3276 0.6895 0.4989 1
Co Co21 1 0.4359 0.5770 0.9956 1
Co Co22 1 0.4658 0.5526 0.4949 1
Co Co23 1 0.5450 0.4224 0.9904 1
Co Co24 1 0.5833 0.3906 0.5078 1
Co Co25 1 0.6918 0.2833 0.9960 1
Co Co26 1 0.7275 0.2374 0.4826 1
Co Co27 1 0.8582 0.1725 0.0033 1
Co Co28 1 0.9267 0.1197 0.5017 1
Co Co29 1 0.9981 0.0223 0.9866 1
O O30 1 0.0048 0.7875 0.3540 1
O O31 1 0.0068 0.7629 0.0769 1
O O32 1 0.0587 0.3155 0.5792 1
O O33 1 0.0624 0.0883 0.6417 1
O O34 1 0.0719 0.2754 0.0769 1
O O35 1 0.0720 0.0815 0.4177 1
O O36 1 0.0759 0.8406 0.5945 1
O O37 1 0.0885 0.5675 0.9193 1
O O38 1 0.1050 0.5793 0.4263 1
O O39 1 0.1979 0.0671 0.0801 1
O O40 1 0.2641 0.8581 0.9257 1
O O41 1 0.2972 0.8522 0.1468 1
O O42 1 0.3170 0.8505 0.4272 1
O O43 1 0.3242 0.5804 0.8468 1
O O44 1 0.3263 0.5617 0.3565 1
O O45 1 0.3303 0.3554 0.9231 1
O O46 1 0.3353 0.8021 0.6492 1
O O47 1 0.3511 0.3426 0.4257 1
O O48 1 0.4955 0.7769 0.0833 1
O O49 1 0.5348 0.7601 0.5782 1
O O50 1 0.5349 0.2554 0.5809 1
O O51 1 0.5386 0.2609 0.8514 1
O O52 1 0.5528 0.5852 0.1484 1
O O53 1 0.5719 0.2259 0.3489 1
O O54 1 0.5790 0.3148 0.0890 1
O O55 1 0.5856 0.5612 0.6519 1
O O56 1 0.6116 0.5715 0.9335 1
O O57 1 0.6182 0.5369 0.4286 1
O O58 1 0.6408 0.0605 0.9294 1
O O59 1 0.7657 0.1380 0.5818 1
O O60 1 0.7913 0.1363 0.3631 1
O O61 1 0.8116 0.9140 0.4302 1
O O62 1 0.8155 0.4528 0.5748 1
O O63 1 0.8342 0.3219 0.9249 1
O O64 1 0.8416 0.3210 0.1508 1
O O65 1 0.8680 0.0233 0.8436 1
O O66 1 0.8689 0.0085 0.0738 1
O O67 1 0.9866 0.8305 0.8710 1
] | 0.532 | 0.075 | 0.2135 | 0.0745 |
MP | RbEu2Cl5 | data_[Rb4Eu8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Eu 1.2000 1.8500 1.1985
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9964]
_cell_length_b [7.9780]
_cell_length_c [12.8332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbEu2Cl5]
_chemical_formula_sum '[Rb4 Eu8 Cl20]'
_cell_volume [921.0668]
_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 0.4959 0.0370 0.6708 1
Eu Eu1 4 0.0006 0.5211 0.8220 1
Eu Eu2 4 0.2449 0.5672 0.5060 1
Cl Cl3 4 0.0398 0.1591 0.8977 1
Cl Cl4 4 0.2093 0.5523 0.0039 1
Cl Cl5 4 0.2094 0.1663 0.1824 1
Cl Cl6 4 0.2203 0.6941 0.2871 1
Cl Cl7 4 0.4672 0.1619 0.9158 1
] | 1.036 | 0.006 | 0.3213 | 0.0101 |
MP | Li6Eu(BO3)3 | data_[Li24Eu4B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Eu 1.2000 1.8500 1.1985
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3428]
_cell_length_b [16.6101]
_cell_length_c [6.7814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li6Eu(BO3)3]
_chemical_formula_sum '[Li24 Eu4 B12 O36]'
_cell_volume [797.3930]
_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 0.0432 0.0310 0.6679 1
Li Li1 4 0.0628 0.7037 0.5453 1
Li Li2 4 0.1940 0.5355 0.5529 1
Li Li3 4 0.2111 0.2061 0.3673 1
Li Li4 4 0.3611 0.0546 0.4117 1
Li Li5 4 0.4256 0.0029 0.8227 1
Eu Eu6 4 0.4236 0.6915 0.3465 1
B B7 4 0.0595 0.6146 0.1874 1
B B8 4 0.2092 0.1182 0.9993 1
B B9 4 0.4190 0.6338 0.8379 1
O O10 4 0.0351 0.0860 0.9142 1
O O11 4 0.0756 0.6971 0.2256 1
O O12 4 0.1053 0.0790 0.4250 1
O O13 4 0.2185 0.5674 0.2674 1
O O14 4 0.2319 0.1995 0.0539 1
O O15 4 0.3441 0.6825 0.6687 1
O O16 4 0.3730 0.0716 0.0393 1
O O17 4 0.4142 0.5520 0.8244 1
O O18 4 0.4927 0.1717 0.4771 1
] | 0.132 | 0.027 | 0.0795 | 0.0335 |
MP | Li3La14(CuO7)4 | data_[Li12La56Cu16O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.1654]
_cell_length_b [13.1569]
_cell_length_c [11.8880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3La14(CuO7)4]
_chemical_formula_sum '[Li12 La56 Cu16 O112]'
_cell_volume [2600.8162]
_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 0.0713 0.5000 0.3570 1
Li Li1 4 0.1428 0.0000 0.2147 1
Li Li2 4 0.2144 0.5000 0.0716 1
La La3 8 0.0714 0.3619 0.8574 1
La La4 8 0.0725 0.1403 0.3550 1
La La5 8 0.1429 0.3616 0.2144 1
La La6 8 0.1449 0.1393 0.7173 1
La La7 8 0.2139 0.1383 0.0713 1
La La8 8 0.2143 0.3624 0.5711 1
La La9 4 0.0000 0.1372 0.0000 1
La La10 4 0.0000 0.3611 0.5000 1
Cu Cu11 4 0.0717 0.0000 0.8580 1
Cu Cu12 4 0.1427 0.5000 0.7142 1
Cu Cu13 4 0.2149 0.0000 0.5716 1
Cu Cu14 2 0.0000 0.0000 0.5000 1
Cu Cu15 2 0.0000 0.5000 0.0000 1
O O16 8 0.0712 0.3201 0.3571 1
O O17 8 0.0714 0.1857 0.8566 1
O O18 8 0.1428 0.3144 0.7142 1
O O19 8 0.1428 0.1801 0.2151 1
O O20 8 0.2139 0.1857 0.5711 1
O O21 8 0.2146 0.3200 0.0719 1
O O22 4 0.0000 0.1794 0.5000 1
O O23 4 0.0000 0.3142 0.0000 1
O O24 4 0.0333 0.0000 0.1779 1
O O25 4 0.0349 0.5000 0.1740 1
O O26 4 0.0363 0.0000 0.6822 1
O O27 4 0.0381 0.5000 0.6788 1
O O28 4 0.1045 0.5000 0.0351 1
O O29 4 0.1070 0.0000 0.0335 1
O O30 4 0.1076 0.5000 0.5401 1
O O31 4 0.1093 0.0000 0.5360 1
O O32 4 0.1766 0.0000 0.8930 1
O O33 4 0.1778 0.5000 0.8883 1
O O34 4 0.1794 0.0000 0.3966 1
O O35 4 0.1798 0.5000 0.3928 1
O O36 4 0.2471 0.5000 0.7493 1
O O37 4 0.2498 0.0000 0.7465 1
] | 0.413 | 0.031 | 0.1805 | 0.0374 |
MP | BaCaO2 | data_[Ba1Ca1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7603]
_cell_length_b [3.7603]
_cell_length_c [5.3085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaCaO2]
_chemical_formula_sum '[Ba1 Ca1 O2]'
_cell_volume [75.0621]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.0000 1
Ca Ca1 1 0.0000 0.0000 0.5000 1
O O2 1 0.0000 0.0000 0.0000 1
O O3 1 0.5000 0.5000 0.5000 1
] | 2.12 | 0.199 | 0.4681 | 0.1555 |
MP | FePH4NO4F | data_[Fe8P8H32N8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
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 [Pna2_1]
_cell_length_a [13.1370]
_cell_length_b [6.5148]
_cell_length_c [10.8211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [FePH4NO4F]
_chemical_formula_sum '[Fe8 P8 H32 N8 O32 F8]'
_cell_volume [926.1211]
_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
[
Fe Fe0 4 0.1134 0.9882 0.5024 1
Fe Fe1 4 0.2493 0.2521 0.2543 1
P P2 4 0.0034 0.1694 0.2501 1
P P3 4 0.1843 0.4989 0.5065 1
H H4 4 0.0189 0.6661 0.0425 1
H H5 4 0.0500 0.1941 0.8370 1
H H6 4 0.1000 0.4392 0.8164 1
H H7 4 0.1074 0.5443 0.1298 1
H H8 4 0.1138 0.8036 0.1061 1
H H9 4 0.1171 0.2612 0.7098 1
H H10 4 0.1416 0.6433 0.9915 1
H H11 4 0.1758 0.2288 0.8457 1
N N12 4 0.0958 0.6634 0.0675 1
N N13 4 0.1105 0.2826 0.8044 1
O O14 4 0.0108 0.9704 0.6355 1
O O15 4 0.0208 0.0251 0.3633 1
O O16 4 0.0943 0.7024 0.7740 1
O O17 4 0.0974 0.3107 0.2337 1
O O18 4 0.1154 0.3076 0.5340 1
O O19 4 0.1160 0.6869 0.4787 1
O O20 4 0.2453 0.9543 0.8943 1
O O21 4 0.2468 0.0406 0.1210 1
F F22 4 0.2232 0.9738 0.6338 1
F F23 4 0.2325 0.0350 0.3849 1
] | 2.396 | 0.172 | 0.4958 | 0.1397 |
MP | Sn3(P2O7)2 | data_[Sn3P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6728]
_cell_length_b [7.0529]
_cell_length_c [8.8179]
_cell_angle_alpha [80.5706]
_cell_angle_beta [87.4552]
_cell_angle_gamma [67.5287]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sn3(P2O7)2]
_chemical_formula_sum '[Sn3 P4 O14]'
_cell_volume [321.5426]
_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
[
Sn Sn0 2 0.2315 0.5115 0.3189 1
Sn Sn1 1 0.0000 0.0000 0.0000 1
P P2 2 0.1668 0.7252 0.7035 1
P P3 2 0.3466 0.3073 0.9522 1
O O4 2 0.0280 0.3065 0.3933 1
O O5 2 0.0535 0.9137 0.7874 1
O O6 2 0.1640 0.2118 0.8992 1
O O7 2 0.2704 0.5270 0.8415 1
O O8 2 0.3071 0.3410 0.1164 1
O O9 2 0.3712 0.8091 0.0880 1
O O10 2 0.3948 0.7296 0.6065 1
] | 2.276 | 0.065 | 0.4841 | 0.0667 |
MP | K2NaScCl6 | data_[K8Na4Sc4Cl24]
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
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4461]
_cell_length_b [10.4461]
_cell_length_c [10.4461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaScCl6]
_chemical_formula_sum '[K8 Na4 Sc4 Cl24]'
_cell_volume [1139.9040]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2385 1
] | 3.913 | 0.01 | 0.6124 | 0.0152 |
MP | Hg(CN)2 | data_[Hg8C16N16]
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
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.9060]
_cell_length_b [9.9060]
_cell_length_c [9.1449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Hg(CN)2]
_chemical_formula_sum '[Hg8 C16 N16]'
_cell_volume [897.3783]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.2147 0.7500 0.1250 1
C C1 16 0.0461 0.2051 0.8379 1
N N2 16 0.0707 0.7040 0.4293 1
] | 4.749 | 0.427 | 0.6603 | 0.2663 |
MP | KEr2Cl7 | data_[K4Er8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9356]
_cell_length_b [12.6241]
_cell_length_c [13.3170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KEr2Cl7]
_chemical_formula_sum '[K4 Er8 Cl28]'
_cell_volume [1165.8546]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2671 0.2013 0.0383 1
Er Er1 4 0.2209 0.5369 0.2380 1
Er Er2 4 0.2744 0.6603 0.7493 1
Cl Cl3 4 0.0028 0.7030 0.1760 1
Cl Cl4 4 0.0259 0.5739 0.8786 1
Cl Cl5 4 0.0563 0.5270 0.6347 1
Cl Cl6 4 0.2571 0.6852 0.3918 1
Cl Cl7 4 0.4554 0.0864 0.6228 1
Cl Cl8 4 0.4634 0.0588 0.8683 1
Cl Cl9 4 0.4835 0.6776 0.1736 1
] | 4.723 | 0.0 | 0.6589 | 0.0 |
MP | Ba3(SbO3)2 | data_[Ba9Sb6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2734]
_cell_length_b [9.9320]
_cell_length_c [12.3723]
_cell_angle_alpha [104.9302]
_cell_angle_beta [90.3989]
_cell_angle_gamma [108.2223]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba3(SbO3)2]
_chemical_formula_sum '[Ba9 Sb6 O18]'
_cell_volume [704.2842]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1519 0.2775 0.2888 1
Ba Ba1 2 0.2177 0.3997 0.7025 1
Ba Ba2 2 0.3893 0.7880 0.9383 1
Ba Ba3 2 0.4841 0.9630 0.2976 1
Ba Ba4 1 0.0000 0.0000 0.5000 1
Sb Sb5 2 0.0449 0.0967 0.8752 1
Sb Sb6 2 0.2364 0.4940 0.0823 1
Sb Sb7 2 0.3170 0.6665 0.4921 1
O O8 2 0.0113 0.5660 0.8223 1
O O9 2 0.0296 0.1138 0.7192 1
O O10 2 0.0638 0.7473 0.5138 1
O O11 2 0.2047 0.9496 0.8430 1
O O12 2 0.2665 0.0411 0.1416 1
O O13 2 0.3711 0.7083 0.1486 1
O O14 2 0.3963 0.6738 0.6469 1
O O15 2 0.4370 0.4210 0.1586 1
O O16 2 0.4382 0.1574 0.5205 1
] | 2.931 | 0.0 | 0.5427 | 0.0 |
MP | PrCrO4 | data_[Pr4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.4811]
_cell_length_b [7.4811]
_cell_length_c [6.4824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [PrCrO4]
_chemical_formula_sum '[Pr4 Cr4 O16]'
_cell_volume [362.7997]
_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 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1795 0.3326 1
] | 0.297 | 0.0 | 0.1437 | 0.0 |
MP | NaLaCoWO6 | data_[Na8La8Co8W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.2855]
_cell_length_b [11.8431]
_cell_length_c [14.4104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NaLaCoWO6]
_chemical_formula_sum '[Na8 La8 Co8 W8 O48]'
_cell_volume [1242.4607]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0248 0.2753 0.2036 1
Na Na1 2 0.0535 0.2543 0.7074 1
Na Na2 1 0.4985 0.0000 0.3194 1
Na Na3 1 0.9409 0.0000 0.7965 1
Na Na4 1 0.9452 0.5000 0.7955 1
Na Na5 1 0.9608 0.5000 0.2963 1
La La6 2 0.4881 0.2320 0.1964 1
La La7 2 0.5108 0.2504 0.6812 1
La La8 1 0.4867 0.0000 0.8184 1
La La9 1 0.4896 0.5000 0.8175 1
La La10 1 0.5084 0.5000 0.3109 1
La La11 1 0.9759 0.0000 0.2974 1
Co Co12 2 0.7380 0.2514 0.8758 1
Co Co13 2 0.7555 0.2500 0.3721 1
Co Co14 1 0.2465 0.0000 0.1299 1
Co Co15 1 0.2551 0.5000 0.1268 1
Co Co16 1 0.2589 0.0000 0.6256 1
Co Co17 1 0.2610 0.5000 0.6218 1
W W18 2 0.2317 0.2502 0.9467 1
W W19 2 0.2471 0.2508 0.4420 1
W W20 1 0.7419 0.0000 0.0533 1
W W21 1 0.7628 0.5000 0.0538 1
W W22 1 0.7709 0.5000 0.5541 1
W W23 1 0.7740 0.0000 0.5554 1
O O24 2 0.0294 0.2417 0.8685 1
O O25 2 0.0411 0.2544 0.3670 1
O O26 2 0.2258 0.3748 0.0192 1
O O27 2 0.2421 0.1168 0.2321 1
O O28 2 0.2456 0.1253 0.5140 1
O O29 2 0.2518 0.3731 0.5178 1
O O30 2 0.2556 0.1258 0.0203 1
O O31 2 0.2978 0.3811 0.2285 1
O O32 2 0.2980 0.3836 0.7219 1
O O33 2 0.2990 0.1198 0.7238 1
O O34 2 0.4386 0.2611 0.8807 1
O O35 2 0.4615 0.2503 0.3802 1
O O36 2 0.6983 0.1326 0.7780 1
O O37 2 0.7051 0.3675 0.7758 1
O O38 2 0.7128 0.3637 0.2662 1
O O39 2 0.7312 0.1236 0.9798 1
O O40 2 0.7391 0.1277 0.2733 1
O O41 2 0.7616 0.3773 0.9794 1
O O42 2 0.7641 0.3753 0.4805 1
O O43 2 0.7810 0.1244 0.4825 1
O O44 1 0.5386 0.0000 0.1228 1
O O45 1 0.5445 0.5000 0.1110 1
O O46 1 0.5591 0.0000 0.6160 1
O O47 1 0.5620 0.5000 0.6183 1
O O48 1 0.9553 0.0000 0.1238 1
O O49 1 0.9650 0.5000 0.1340 1
O O50 1 0.9698 0.5000 0.6343 1
O O51 1 0.9703 0.0000 0.6379 1
] | 2.285 | 0.245 | 0.485 | 0.1808 |
MP | Li2Sn(PO3)4 | data_[Li8Sn4P16O48]
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 [P2_1/c]
_cell_length_a [9.6068]
_cell_length_b [10.4563]
_cell_length_c [9.8041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Sn(PO3)4]
_chemical_formula_sum '[Li8 Sn4 P16 O48]'
_cell_volume [984.7317]
_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 0.1139 0.1754 0.9922 1
Li Li1 4 0.3874 0.1830 0.9959 1
Sn Sn2 4 0.2529 0.7021 0.5259 1
P P3 4 0.0372 0.6101 0.8010 1
P P4 4 0.2330 0.5217 0.2458 1
P P5 4 0.2682 0.0923 0.3035 1
P P6 4 0.4965 0.6022 0.8017 1
O O7 4 0.0306 0.7218 0.8973 1
O O8 4 0.0442 0.6325 0.6490 1
O O9 4 0.0918 0.0168 0.6661 1
O O10 4 0.1677 0.5254 0.8516 1
O O11 4 0.2293 0.0158 0.8938 1
O O12 4 0.2487 0.2015 0.3999 1
O O13 4 0.2559 0.1141 0.1525 1
O O14 4 0.2602 0.6599 0.2133 1
O O15 4 0.3435 0.0651 0.6659 1
O O16 4 0.4178 0.0286 0.3431 1
O O17 4 0.4658 0.7058 0.9032 1
O O18 4 0.4744 0.6263 0.6509 1
] | 4.085 | 0.02 | 0.6229 | 0.0264 |
MP | K2Cu(SO5)2 | data_[K8Cu4S8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.6352]
_cell_length_b [9.8955]
_cell_length_c [8.0101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6495]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Cu(SO5)2]
_chemical_formula_sum '[K8 Cu4 S8 O40]'
_cell_volume [1000.4529]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1135 0.5558 0.7217 1
K K1 4 0.3888 0.7343 0.0318 1
Cu Cu2 4 0.2594 0.1794 0.6450 1
S S3 4 0.1426 0.5828 0.2356 1
S S4 4 0.3932 0.0810 0.2590 1
O O5 4 0.0573 0.6543 0.1416 1
O O6 4 0.1023 0.0070 0.8635 1
O O7 4 0.1649 0.2193 0.4836 1
O O8 4 0.1989 0.0050 0.5976 1
O O9 4 0.2276 0.6746 0.2978 1
O O10 4 0.2894 0.1345 0.1657 1
O O11 4 0.3476 0.1305 0.8085 1
O O12 4 0.3716 0.5651 0.7610 1
O O13 4 0.3967 0.1388 0.4310 1
O O14 4 0.4873 0.1175 0.1717 1
] | 0.048 | 0.153 | 0.0365 | 0.128 |
MP | Fe7(SiO3)8 | data_[Fe14Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/m]
_cell_length_a [9.7395]
_cell_length_b [18.4614]
_cell_length_c [5.3692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe7(SiO3)8]
_chemical_formula_sum '[Fe14 Si16 O48]'
_cell_volume [941.8419]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0802 0.5000 1
Fe Fe1 4 0.0000 0.1787 0.0000 1
Fe Fe2 4 0.0000 0.2580 0.5000 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
Si Si4 8 0.2030 0.3331 0.2222 1
Si Si5 8 0.2099 0.4171 0.7269 1
O O6 8 0.1169 0.0856 0.2055 1
O O7 8 0.1195 0.2570 0.2339 1
O O8 8 0.1239 0.1711 0.7092 1
O O9 8 0.1498 0.3817 0.4443 1
O O10 8 0.1500 0.6316 0.9354 1
O O11 4 0.0993 0.0000 0.7216 1
O O12 4 0.1541 0.5000 0.7266 1
] | 0.342 | 0.042 | 0.1586 | 0.0474 |
MP | RbMg30BO32 | data_[Rb1Mg30B1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5566]
_cell_length_b [8.5566]
_cell_length_c [8.6643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbMg30BO32]
_chemical_formula_sum '[Rb1 Mg30 B1 O32]'
_cell_volume [634.3611]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2527 0.2534 1
Mg Mg2 8 0.2555 0.5000 0.2515 1
Mg Mg3 4 0.2501 0.2501 0.5000 1
Mg Mg4 4 0.2553 0.2553 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
B B9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2509 0.2509 0.2476 1
O O11 4 0.0000 0.2568 0.5000 1
O O12 4 0.0000 0.2817 0.0000 1
O O13 4 0.0000 0.5000 0.2494 1
O O14 4 0.2509 0.5000 0.5000 1
O O15 4 0.2987 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2789 1
O O17 2 0.5000 0.5000 0.2570 1
] | 3.7 | 0.165 | 0.5987 | 0.1354 |
MP | PNO | data_[P4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.6246]
_cell_length_b [6.6332]
_cell_length_c [4.6775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.0823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [PNO]
_chemical_formula_sum '[P4 N4 O4]'
_cell_volume [154.9286]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1299 0.1402 0.4999 1
N N1 4 0.4378 0.1797 0.7508 1
O O2 4 0.0573 0.0594 0.7493 1
] | 5.072 | 0.003 | 0.6767 | 0.0058 |
MP | ZnH12C2(N3Cl2)2 | data_[Zn2H24C4N12Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2278]
_cell_length_b [7.4008]
_cell_length_c [12.8066]
_cell_angle_alpha [82.1547]
_cell_angle_beta [86.1996]
_cell_angle_gamma [76.8765]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH12C2(N3Cl2)2]
_chemical_formula_sum '[Zn2 H24 C4 N12 Cl8]'
_cell_volume [660.4628]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0425 0.8251 0.7756 1
H H1 2 0.1501 0.1654 0.9370 1
H H2 2 0.1583 0.4001 0.9406 1
H H3 2 0.2358 0.1685 0.3929 1
H H4 2 0.2443 0.0406 0.5201 1
H H5 2 0.2459 0.4855 0.3730 1
H H6 2 0.2623 0.5932 0.4859 1
H H7 2 0.2734 0.1893 0.6657 1
H H8 2 0.2872 0.4270 0.6470 1
H H9 2 0.3734 0.6522 0.1710 1
H H10 2 0.3864 0.9586 0.1761 1
H H11 2 0.4075 0.9605 0.8715 1
H H12 2 0.4310 0.5061 0.8786 1
C C13 2 0.2569 0.3164 0.5137 1
C C14 2 0.3974 0.2377 0.8805 1
N N15 2 0.2215 0.2702 0.9226 1
N N16 2 0.2436 0.1633 0.4725 1
N N17 2 0.2547 0.4778 0.4525 1
N N18 2 0.2752 0.3091 0.6174 1
N N19 2 0.4788 0.0661 0.8562 1
N N20 2 0.4917 0.3748 0.8607 1
Cl Cl21 2 0.1114 0.8708 0.2694 1
Cl Cl22 2 0.1775 0.3553 0.2121 1
Cl Cl23 2 0.1862 0.7755 0.9351 1
Cl Cl24 2 0.2780 0.7615 0.6456 1
] | 4.689 | 0.0 | 0.6571 | 0.0 |
MP | Ca5VN5 | data_[Ca20V4N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.0419]
_cell_length_b [16.6547]
_cell_length_c [6.8093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Ca5VN5]
_chemical_formula_sum '[Ca20 V4 N20]'
_cell_volume [685.1930]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2902 0.5746 0.5076 1
Ca Ca1 4 0.0469 0.2500 0.0000 1
Ca Ca2 4 0.1897 0.0820 0.7500 1
Ca Ca3 4 0.4862 0.7370 0.7500 1
V V4 4 0.2880 0.0932 0.2500 1
N N5 8 0.3610 0.1547 0.0310 1
N N6 4 0.0074 0.0521 0.2500 1
N N7 4 0.1339 0.6749 0.7500 1
N N8 4 0.4828 0.0100 0.2500 1
] | 1.794 | 0.0 | 0.4314 | 0.0 |
MP | CsK5Ru2O9 | data_[Cs4K20Ru8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.2132]
_cell_length_b [8.3633]
_cell_length_c [9.1701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsK5Ru2O9]
_chemical_formula_sum '[Cs4 K20 Ru8 O36]'
_cell_volume [1320.1269]
_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 0.2277 0.7500 0.2532 1
K K1 8 0.1023 0.5039 0.9652 1
K K2 8 0.1035 0.0105 0.5224 1
K K3 4 0.0230 0.2500 0.2525 1
Ru Ru4 4 0.0057 0.7500 0.2488 1
Ru Ru5 4 0.2448 0.7500 0.7049 1
O O6 8 0.0580 0.5601 0.2462 1
O O7 8 0.2437 0.0778 0.0855 1
O O8 4 0.0022 0.7500 0.0353 1
O O9 4 0.0086 0.7500 0.4619 1
O O10 4 0.1009 0.2500 0.7462 1
O O11 4 0.1438 0.7500 0.7652 1
O O12 4 0.1877 0.2500 0.3538 1
] | 0.267 | 0.0 | 0.1333 | 0.0 |
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