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 | La4Al6O15 | data_[La16Al24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9778]
_cell_length_b [5.0600]
_cell_length_c [21.2259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La4Al6O15]
_chemical_formula_sum '[La16 Al24 O60]'
_cell_volume [1391.6314]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1383 0.1912 0.2988 1
La La1 8 0.1444 0.2121 0.1019 1
Al Al2 8 0.0799 0.2705 0.6947 1
Al Al3 8 0.0863 0.2901 0.9141 1
Al Al4 8 0.1644 0.1849 0.4737 1
O O5 8 0.0306 0.1610 0.6202 1
O O6 8 0.0760 0.3839 0.1975 1
O O7 8 0.0817 0.3602 0.4194 1
O O8 8 0.1186 0.1379 0.9878 1
O O9 8 0.1832 0.1965 0.8627 1
O O10 8 0.2001 0.1141 0.7076 1
O O11 8 0.2056 0.3086 0.5508 1
O O12 4 0.0000 0.1227 0.7500 1
] | 4.345 | 0.071 | 0.6382 | 0.0714 |
MP | TiCrSbO6 | data_[Ti2Cr2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [4.6758]
_cell_length_b [4.6758]
_cell_length_c [9.1828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [TiCrSbO6]
_chemical_formula_sum '[Ti2 Cr2 Sb2 O12]'
_cell_volume [200.7630]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.4957 1
Cr Cr1 2 0.0000 0.0000 0.1670 1
Sb Sb2 2 0.0000 0.0000 0.8332 1
O O3 4 0.1925 0.1925 0.6649 1
O O4 4 0.1940 0.1940 0.3381 1
O O5 4 0.1966 0.1966 0.9991 1
] | 1.645 | 0.011 | 0.4129 | 0.0164 |
MP | EuZrO3 | data_[Eu8Zr8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.3672]
_cell_length_b [8.3672]
_cell_length_c [8.3672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [EuZrO3]
_chemical_formula_sum '[Eu8 Zr8 O24]'
_cell_volume [585.7821]
_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
[
Eu Eu0 4 0.2238 0.7762 0.2762 1
Eu Eu1 4 0.2441 0.2441 0.2441 1
Zr Zr2 4 0.0072 0.0072 0.0072 1
Zr Zr3 4 0.0098 0.5098 0.9902 1
O O4 12 0.0135 0.0355 0.7598 1
O O5 12 0.0174 0.2607 0.0256 1
] | 0.466 | 0.084 | 0.1957 | 0.0813 |
MP | H4IN | data_[H8I2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.1615]
_cell_length_b [6.1615]
_cell_length_c [4.4048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [H4IN]
_chemical_formula_sum '[H8 I2 N2]'
_cell_volume [167.2236]
_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
[
H H0 8 0.0000 0.1385 0.8639 1
I I1 2 0.0000 0.5000 0.5492 1
N N2 2 0.0000 0.0000 0.0000 1
] | 3.646 | 0.0 | 0.5951 | 0.0 |
MP | KSr2Cd2Sb3 | data_[K4Sr8Cd8Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9677]
_cell_length_b [4.9054]
_cell_length_c [16.5758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KSr2Cd2Sb3]
_chemical_formula_sum '[K4 Sr8 Cd8 Sb12]'
_cell_volume [1054.4170]
_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 0.0930 0.7500 0.9580 1
Sr Sr1 4 0.1014 0.2500 0.5773 1
Sr Sr2 4 0.1369 0.7500 0.2223 1
Cd Cd3 4 0.1294 0.7500 0.7226 1
Cd Cd4 4 0.1998 0.7500 0.4270 1
Sb Sb5 4 0.0799 0.2500 0.3732 1
Sb Sb6 4 0.1214 0.2500 0.8120 1
Sb Sb7 4 0.2118 0.2500 0.0889 1
] | 0.184 | 0.0 | 0.1018 | 0.0 |
MP | InAgO2 | data_[In3Ag3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3328]
_cell_length_b [3.3328]
_cell_length_c [19.2037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [InAgO2]
_chemical_formula_sum '[In3 Ag3 O6]'
_cell_volume [184.7290]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 3 -0.0000 -0.0000 0.5000 1
Ag Ag1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1100 1
] | 0.218 | 0.0 | 0.1152 | 0.0 |
MP | DyTl(PSe3)2 | data_[Dy2Tl2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8737]
_cell_length_b [7.6540]
_cell_length_c [10.4318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0635]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [DyTl(PSe3)2]
_chemical_formula_sum '[Dy2 Tl2 P4 Se12]'
_cell_volume [548.7360]
_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
[
Dy Dy0 2 0.2828 0.9967 0.4978 1
Tl Tl1 2 0.1836 0.2201 0.9924 1
P P2 2 0.1865 0.5097 0.3269 1
P P3 2 0.3106 0.7277 0.2063 1
Se Se4 2 0.0906 0.9130 0.7529 1
Se Se5 2 0.1013 0.9399 0.2340 1
Se Se6 2 0.1270 0.6356 0.5171 1
Se Se7 2 0.3470 0.6355 0.0130 1
Se Se8 2 0.4239 0.3100 0.3339 1
Se Se9 2 0.4338 0.3048 0.6679 1
] | 1.538 | 0.0 | 0.3988 | 0.0 |
MP | Ba5Re3IO15 | data_[Ba10Re6I2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Re 1.9000 1.3500 0.7125
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [11.2297]
_cell_length_b [11.2297]
_cell_length_c [7.9926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Ba5Re3IO15]
_chemical_formula_sum '[Ba10 Re6 I2 O30]'
_cell_volume [872.8817]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.2728 0.2692 1
Ba Ba1 4 0.3333 0.6667 0.0295 1
Re Re2 6 0.0000 0.3912 0.8252 1
I I3 2 0.0000 0.0000 0.0037 1
O O4 12 0.1301 0.5540 0.2860 1
O O5 12 0.1309 0.3898 0.9645 1
O O6 6 0.0000 0.2991 0.6473 1
] | 1.999 | 0.0 | 0.455 | 0.0 |
MP | Na8SnO6 | data_[Na16Sn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.4894]
_cell_length_b [6.4894]
_cell_length_c [12.8698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Na8SnO6]
_chemical_formula_sum '[Na16 Sn2 O12]'
_cell_volume [469.3638]
_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 6 0.0000 0.3020 0.2690 1
Na Na1 6 0.0000 0.3979 0.6254 1
Na Na2 4 0.3333 0.6667 0.4102 1
Sn Sn3 2 0.0000 0.0000 0.4963 1
O O4 6 0.0000 0.2934 0.4509 1
O O5 4 0.3333 0.6667 0.2196 1
O O6 2 0.0000 0.0000 0.1541 1
] | 1.055 | 0.005 | 0.3247 | 0.0088 |
MP | Dy2B4O9 | data_[Dy4B8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1991]
_cell_length_b [6.4665]
_cell_length_c [7.5069]
_cell_angle_alpha [102.2904]
_cell_angle_beta [97.1593]
_cell_angle_gamma [102.3663]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Dy2B4O9]
_chemical_formula_sum '[Dy4 B8 O18]'
_cell_volume [282.6009]
_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
[
Dy Dy0 2 0.1144 0.3245 0.6418 1
Dy Dy1 2 0.4505 0.9098 0.7134 1
B B2 2 0.0055 0.8543 0.8099 1
B B3 2 0.2695 0.6662 0.0184 1
B B4 2 0.3386 0.3192 0.0745 1
B B5 2 0.3733 0.6436 0.3488 1
O O6 2 0.0702 0.9575 0.6762 1
O O7 2 0.1396 0.7179 0.8565 1
O O8 2 0.1881 0.1335 0.1226 1
O O9 2 0.2189 0.5955 0.4771 1
O O10 2 0.2266 0.4293 0.9591 1
O O11 2 0.2372 0.7369 0.2103 1
O O12 2 0.4215 0.1833 0.5551 1
O O13 2 0.4602 0.4631 0.2528 1
O O14 2 0.4952 0.2106 0.9816 1
] | 5.625 | 0.018 | 0.7028 | 0.0243 |
MP | Li6Cr3Fe(PO4)6 | data_[Li6Cr3Fe1P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5371]
_cell_length_b [8.5771]
_cell_length_c [8.5768]
_cell_angle_alpha [61.5742]
_cell_angle_beta [61.5603]
_cell_angle_gamma [61.5434]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Cr3Fe(PO4)6]
_chemical_formula_sum '[Li6 Cr3 Fe1 P6 O24]'
_cell_volume [459.6173]
_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 0.0265 0.0035 0.9953 1
Li Li1 1 0.2500 0.8501 0.6543 1
Li Li2 1 0.4726 0.5045 0.4961 1
Li Li3 1 0.6554 0.2499 0.8463 1
Li Li4 1 0.7500 0.1480 0.3511 1
Li Li5 1 0.8491 0.6577 0.2482 1
Cr Cr6 1 0.1415 0.1454 0.1387 1
Cr Cr7 1 0.3592 0.3615 0.3553 1
Cr Cr8 1 0.6438 0.6454 0.6449 1
Fe Fe9 1 0.8531 0.8516 0.8518 1
P P10 1 0.0488 0.7508 0.4482 1
P P11 1 0.2507 0.5414 0.9598 1
P P12 1 0.4489 0.0495 0.7496 1
P P13 1 0.5430 0.9632 0.2512 1
P P14 1 0.7501 0.4524 0.0456 1
P P15 1 0.9581 0.2504 0.5375 1
O O16 1 0.0153 0.8083 0.6107 1
O O17 1 0.0478 0.9223 0.2658 1
O O18 1 0.0902 0.7365 0.9326 1
O O19 1 0.1304 0.2899 0.4982 1
O O20 1 0.2022 0.3793 0.9876 1
O O21 1 0.2390 0.5926 0.4298 1
O O22 1 0.2584 0.0723 0.9068 1
O O23 1 0.2985 0.5133 0.1223 1
O O24 1 0.3710 0.0029 0.2106 1
O O25 1 0.4129 0.5649 0.7650 1
O O26 1 0.4541 0.2318 0.5779 1
O O27 1 0.4794 0.8876 0.6941 1
O O28 1 0.5314 0.1222 0.2966 1
O O29 1 0.5634 0.7695 0.4132 1
O O30 1 0.5930 0.4325 0.2397 1
O O31 1 0.6107 0.0123 0.8112 1
O O32 1 0.6918 0.4831 0.8868 1
O O33 1 0.7345 0.9323 0.0887 1
O O34 1 0.7667 0.4146 0.5651 1
O O35 1 0.8112 0.6107 0.0130 1
O O36 1 0.8871 0.6922 0.4820 1
O O37 1 0.9064 0.2579 0.0694 1
O O38 1 0.9340 0.0901 0.7315 1
O O39 1 0.9696 0.2047 0.3786 1
] | 2.378 | 0.043 | 0.4941 | 0.0483 |
MP | Na7Al12Si12H6ClO48 | data_[Na7Al12Si12H6Cl1O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2284]
_cell_length_b [9.3829]
_cell_length_c [18.5025]
_cell_angle_alpha [89.8611]
_cell_angle_beta [87.2744]
_cell_angle_gamma [89.9763]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na7Al12Si12H6ClO48]
_chemical_formula_sum '[Na7 Al12 Si12 H6 Cl1 O48]'
_cell_volume [1600.3133]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1014 0.7890 0.5809 1
Na Na1 1 0.1901 0.7545 0.0921 1
Na Na2 1 0.2646 0.2978 0.1339 1
Na Na3 1 0.7296 0.2992 0.8633 1
Na Na4 1 0.7324 0.2691 0.3623 1
Na Na5 1 0.8113 0.7586 0.9103 1
Na Na6 1 0.8919 0.7900 0.4104 1
Al Al7 1 0.0057 0.5089 0.3720 1
Al Al8 1 0.0173 0.5050 0.8759 1
Al Al9 1 0.2307 0.0130 0.2630 1
Al Al10 1 0.2364 0.0064 0.7620 1
Al Al11 1 0.4907 0.7438 0.4907 1
Al Al12 1 0.4973 0.7544 0.9994 1
Al Al13 1 0.4985 0.2656 0.9987 1
Al Al14 1 0.5060 0.2601 0.4936 1
Al Al15 1 0.7618 0.0071 0.2316 1
Al Al16 1 0.7677 0.0120 0.7378 1
Al Al17 1 0.9689 0.5007 0.6324 1
Al Al18 1 0.9791 0.5068 0.1236 1
Si Si19 1 0.0006 0.7562 0.7511 1
Si Si20 1 0.0019 0.7585 0.2456 1
Si Si21 1 0.2481 0.5060 0.9946 1
Si Si22 1 0.2530 0.5070 0.4928 1
Si Si23 1 0.4846 0.0101 0.3769 1
Si Si24 1 0.4890 0.0074 0.8800 1
Si Si25 1 0.5076 0.0085 0.1169 1
Si Si26 1 0.5161 0.0076 0.6198 1
Si Si27 1 0.7481 0.5016 0.4996 1
Si Si28 1 0.7481 0.5077 0.0040 1
Si Si29 1 0.9927 0.2663 0.2492 1
Si Si30 1 0.9989 0.2622 0.7539 1
H H31 1 0.2041 0.4470 0.6083 1
H H32 1 0.3049 0.9274 0.1636 1
H H33 1 0.3102 0.9025 0.6638 1
H H34 1 0.5790 0.7769 0.6011 1
H H35 1 0.6949 0.9272 0.8395 1
H H36 1 0.7021 0.9321 0.3395 1
Cl Cl37 1 0.9875 0.9700 0.4978 1
O O38 1 0.0153 0.6645 0.8244 1
O O39 1 0.0215 0.6644 0.3184 1
O O40 1 0.0275 0.3610 0.6828 1
O O41 1 0.0287 0.3621 0.1774 1
O O42 1 0.1296 0.5283 0.0625 1
O O43 1 0.1372 0.1583 0.7630 1
O O44 1 0.1396 0.1708 0.2570 1
O O45 1 0.1459 0.8617 0.2288 1
O O46 1 0.1470 0.8536 0.7314 1
O O47 1 0.1487 0.5055 0.5754 1
O O48 1 0.1531 0.4848 0.4263 1
O O49 1 0.1774 0.4776 0.9182 1
O O50 1 0.3185 0.6693 0.4953 1
O O51 1 0.3393 0.6567 0.9928 1
O O52 1 0.3440 0.9872 0.3321 1
O O53 1 0.3454 0.3693 0.0186 1
O O54 1 0.3523 0.9858 0.8313 1
O O55 1 0.3559 0.0142 0.1782 1
O O56 1 0.3581 0.9942 0.6730 1
O O57 1 0.3664 0.3825 0.5077 1
O O58 1 0.4526 0.8712 0.0727 1
O O59 1 0.4938 0.1577 0.9207 1
O O60 1 0.4979 0.1667 0.4111 1
O O61 1 0.5012 0.1326 0.5641 1
O O62 1 0.5028 0.1603 0.0776 1
O O63 1 0.5076 0.8412 0.5805 1
O O64 1 0.5236 0.8764 0.4275 1
O O65 1 0.5396 0.8678 0.9242 1
O O66 1 0.6293 0.6307 0.5095 1
O O67 1 0.6399 0.0032 0.3177 1
O O68 1 0.6459 0.0120 0.8220 1
O O69 1 0.6512 0.3711 0.9794 1
O O70 1 0.6521 0.9844 0.1601 1
O O71 1 0.6532 0.9934 0.6675 1
O O72 1 0.6563 0.6582 0.0067 1
O O73 1 0.6717 0.3497 0.4806 1
O O74 1 0.8196 0.4791 0.0805 1
O O75 1 0.8325 0.4901 0.5742 1
O O76 1 0.8462 0.1694 0.2413 1
O O77 1 0.8471 0.1743 0.7453 1
O O78 1 0.8555 0.5490 0.4310 1
O O79 1 0.8590 0.8620 0.7686 1
O O80 1 0.8604 0.8629 0.2635 1
O O81 1 0.8671 0.5343 0.9364 1
O O82 1 0.9584 0.3593 0.3224 1
O O83 1 0.9656 0.3564 0.8266 1
O O84 1 0.9739 0.6657 0.6771 1
O O85 1 0.9857 0.6695 0.1715 1
] | 3.609 | 0.118 | 0.5926 | 0.1053 |
MP | ZnH2SeO5 | data_[Zn4H8Se4O20]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.0686]
_cell_length_b [8.2173]
_cell_length_c [7.7599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH2SeO5]
_chemical_formula_sum '[Zn4 H8 Se4 O20]'
_cell_volume [406.5091]
_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 0.2500 0.2500 0.5000 1
H H1 8 0.0837 0.0516 0.2041 1
Se Se2 4 0.0000 0.4127 0.7500 1
O O3 8 0.0135 0.2970 0.5791 1
O O4 8 0.2170 0.4702 0.3450 1
O O5 4 0.0000 0.1233 0.2500 1
] | 2.721 | 0.0 | 0.5252 | 0.0 |
MP | CdH4NCl3 | data_[Cd4H16N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3245]
_cell_length_b [4.0874]
_cell_length_c [14.9212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CdH4NCl3]
_chemical_formula_sum '[Cd4 H16 N4 Cl12]'
_cell_volume [568.6877]
_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
[
Cd Cd0 4 0.1628 0.2500 0.0595 1
H H1 8 0.1169 0.5478 0.3059 1
H H2 4 0.0189 0.7500 0.3867 1
H H3 4 0.0348 0.2500 0.7206 1
N N4 4 0.0537 0.7500 0.3208 1
Cl Cl5 4 0.0259 0.2500 0.9015 1
Cl Cl6 4 0.1720 0.2500 0.5045 1
Cl Cl7 4 0.2347 0.7500 0.7202 1
] | 3.54 | 0.0 | 0.5879 | 0.0 |
MP | TePCl9 | data_[Te8P8Cl72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [17.5817]
_cell_length_b [12.4880]
_cell_length_c [12.5581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [TePCl9]
_chemical_formula_sum '[Te8 P8 Cl72]'
_cell_volume [2757.2537]
_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
[
Te Te0 4 0.2500 0.0959 0.5011 1
Te Te1 4 0.2500 0.5297 0.4255 1
P P2 8 0.0100 0.7415 0.7146 1
Cl Cl3 8 0.0420 0.3510 0.6107 1
Cl Cl4 8 0.0650 0.1825 0.8010 1
Cl Cl5 8 0.0739 0.6534 0.1402 1
Cl Cl6 8 0.0752 0.6510 0.8046 1
Cl Cl7 8 0.1046 0.5381 0.4330 1
Cl Cl8 8 0.1051 0.0860 0.4964 1
Cl Cl9 4 0.2500 0.0740 0.7309 1
Cl Cl10 4 0.2500 0.1174 0.3115 1
Cl Cl11 4 0.2500 0.1748 0.0236 1
Cl Cl12 4 0.2500 0.5970 0.9874 1
Cl Cl13 4 0.2500 0.6192 0.5982 1
Cl Cl14 4 0.2500 0.6949 0.3242 1
] | 1.804 | 0.0 | 0.4326 | 0.0 |
MP | La16(Mo3O8)7 | data_[La32Mo42O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.7735]
_cell_length_b [13.7312]
_cell_length_c [13.7344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La16(Mo3O8)7]
_chemical_formula_sum '[La32 Mo42 O112]'
_cell_volume [2556.9004]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1118 0.1086 0.0499 1
La La1 4 0.1263 0.6718 0.6375 1
La La2 4 0.1390 0.1937 0.7734 1
La La3 4 0.1520 0.5933 0.3676 1
La La4 4 0.3217 0.6237 0.1454 1
La La5 4 0.3287 0.1871 0.5742 1
La La6 4 0.3580 0.6676 0.8582 1
La La7 4 0.3655 0.1166 0.2811 1
Mo Mo8 4 0.0409 0.5030 0.7827 1
Mo Mo9 4 0.0522 0.1433 0.4183 1
Mo Mo10 4 0.0715 0.6489 0.9347 1
Mo Mo11 4 0.0846 0.0100 0.5745 1
Mo Mo12 4 0.2004 0.0060 0.4253 1
Mo Mo13 4 0.3511 0.5645 0.5694 1
Mo Mo14 4 0.3524 0.0903 0.9138 1
Mo Mo15 4 0.4771 0.0757 0.7822 1
Mo Mo16 4 0.4860 0.7142 0.5744 1
Mo Mo17 4 0.4866 0.5695 0.4260 1
Mo Mo18 2 0.5000 0.0000 0.5000 1
O O19 4 0.0119 0.5042 0.6207 1
O O20 4 0.0288 0.1403 0.2621 1
O O21 4 0.0424 0.6544 0.7814 1
O O22 4 0.0454 0.2110 0.9081 1
O O23 4 0.0745 0.7030 0.4530 1
O O24 4 0.0858 0.1629 0.5776 1
O O25 4 0.1071 0.6432 0.0934 1
O O26 4 0.1094 0.0183 0.7278 1
O O27 4 0.1859 0.5090 0.7765 1
O O28 4 0.1985 0.5516 0.5487 1
O O29 4 0.2026 0.1547 0.4184 1
O O30 4 0.2032 0.0949 0.9107 1
O O31 4 0.2266 0.6381 0.9480 1
O O32 4 0.2385 0.0236 0.5758 1
O O33 4 0.2437 0.2087 0.1764 1
O O34 4 0.2532 0.7258 0.2546 1
O O35 4 0.3299 0.0892 0.7651 1
O O36 4 0.3326 0.5626 0.4096 1
O O37 4 0.3391 0.7162 0.5659 1
O O38 4 0.3537 0.0144 0.4175 1
O O39 4 0.3623 0.0932 0.0694 1
O O40 4 0.3637 0.2380 0.9135 1
O O41 4 0.3747 0.5590 0.7232 1
O O42 4 0.4615 0.0819 0.6233 1
O O43 4 0.4649 0.6334 0.0680 1
O O44 4 0.4701 0.5733 0.2721 1
O O45 4 0.4844 0.7211 0.4274 1
O O46 4 0.4885 0.2241 0.7757 1
] | 0.598 | 0.157 | 0.2303 | 0.1305 |
MP | YZrO3 | data_[Y16Zr16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.8129]
_cell_length_b [10.4062]
_cell_length_c [10.4479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [YZrO3]
_chemical_formula_sum '[Y16 Zr16 O48]'
_cell_volume [1142.7129]
_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
[
Y Y0 4 0.0206 0.2403 0.2826 1
Y Y1 4 0.0216 0.7397 0.7577 1
Y Y2 4 0.2312 0.5094 0.4607 1
Y Y3 2 0.0000 0.0238 0.0000 1
Y Y4 2 0.0000 0.5272 0.0000 1
Zr Zr5 4 0.2293 0.0087 0.9995 1
Zr Zr6 4 0.2364 0.2425 0.7606 1
Zr Zr7 4 0.2395 0.7424 0.7182 1
Zr Zr8 2 0.0000 0.4917 0.5000 1
Zr Zr9 2 0.0000 0.9900 0.5000 1
O O10 4 0.1131 0.3733 0.2172 1
O O11 4 0.1163 0.8775 0.0069 1
O O12 4 0.1180 0.8640 0.4820 1
O O13 4 0.1230 0.6673 0.2402 1
O O14 4 0.1249 0.1180 0.5342 1
O O15 4 0.1280 0.1521 0.9993 1
O O16 4 0.1287 0.3668 0.7825 1
O O17 4 0.1290 0.6135 0.7224 1
O O18 4 0.1439 0.1093 0.2751 1
O O19 4 0.1492 0.3765 0.5422 1
O O20 4 0.1495 0.6030 0.0098 1
O O21 4 0.1621 0.8792 0.7830 1
] | 0.427 | 0.082 | 0.1846 | 0.0798 |
MP | HfCdAu2 | data_[Hf2Cd2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.9884]
_cell_length_b [11.5566]
_cell_length_c [16.3442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfCdAu2]
_chemical_formula_sum '[Hf2 Cd2 Au4]'
_cell_volume [2075.5185]
_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
[
Hf Hf0 2 0.0000 0.5000 0.5000 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Au Au2 4 0.2361 0.5000 0.5000 1
] | 0.353 | 1.926 | 0.1621 | 0.6445 |
MP | Sr2NdBiO6 | data_[Sr4Nd2Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0221]
_cell_length_b [6.1970]
_cell_length_c [10.4881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2NdBiO6]
_chemical_formula_sum '[Sr4 Nd2 Bi2 O12]'
_cell_volume [321.5774]
_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 0.2371 0.5474 0.2511 1
Nd Nd1 2 0.5000 0.0000 0.5000 1
Bi Bi2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1297 0.7160 0.9403 1
O O4 4 0.2329 0.1939 0.9471 1
O O5 4 0.3419 0.5435 0.7370 1
] | 1.714 | 0.0 | 0.4216 | 0.0 |
MP | Cs2BeF4 | data_[Cs8Be4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2880]
_cell_length_b [6.2506]
_cell_length_c [10.9372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2BeF4]
_chemical_formula_sum '[Cs8 Be4 F16]'
_cell_volume [566.5996]
_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 0.0109 0.7500 0.3111 1
Cs Cs1 4 0.1626 0.2500 0.0928 1
Be Be2 4 0.2407 0.2500 0.4164 1
F F3 8 0.1915 0.5442 0.8505 1
F F4 4 0.0519 0.2500 0.4117 1
F F5 4 0.1952 0.7500 0.0529 1
] | 6.698 | 0.0 | 0.747 | 0.0 |
MP | K2DyCuCl6 | data_[K8Dy4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3474]
_cell_length_b [10.3474]
_cell_length_c [10.3474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2DyCuCl6]
_chemical_formula_sum '[K8 Dy4 Cu4 Cl24]'
_cell_volume [1107.8845]
_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
Dy Dy1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2541 1
] | 2.463 | 0.062 | 0.5021 | 0.0643 |
MP | HCl | data_[H2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.5306]
_cell_length_b [5.5306]
_cell_length_c [3.0672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [HCl]
_chemical_formula_sum '[H2 Cl2]'
_cell_volume [93.8175]
_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
[
H H0 2 0.0000 0.0000 0.0000 1
Cl Cl1 2 0.0000 0.0000 0.5000 1
] | 2.585 | 0.328 | 0.5133 | 0.2222 |
MP | Ba6Sn6Se13 | data_[Ba24Sn24Se52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.3937]
_cell_length_b [12.6778]
_cell_length_c [27.4546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ba6Sn6Se13]
_chemical_formula_sum '[Ba24 Sn24 Se52]'
_cell_volume [3269.6160]
_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 0.0007 0.4065 0.1279 1
Ba Ba1 4 0.0015 0.0704 0.5370 1
Ba Ba2 4 0.0016 0.4158 0.2939 1
Ba Ba3 4 0.0022 0.4333 0.4643 1
Ba Ba4 4 0.0076 0.0965 0.7063 1
Ba Ba5 4 0.0095 0.0790 0.8729 1
Sn Sn6 4 0.2245 0.8256 0.6338 1
Sn Sn7 4 0.2260 0.6686 0.2158 1
Sn Sn8 4 0.2412 0.7714 0.4973 1
Sn Sn9 4 0.2433 0.3392 0.5801 1
Sn Sn10 4 0.2455 0.1667 0.2799 1
Sn Sn11 4 0.2458 0.3428 0.8672 1
Se Se12 4 0.0109 0.3071 0.6259 1
Se Se13 4 0.0117 0.1842 0.2170 1
Se Se14 4 0.0151 0.3114 0.9338 1
Se Se15 4 0.0320 0.6869 0.1341 1
Se Se16 4 0.0353 0.8199 0.7124 1
Se Se17 4 0.0407 0.6862 0.4350 1
Se Se18 4 0.2456 0.9662 0.4575 1
Se Se19 4 0.2458 0.7591 0.9988 1
Se Se20 4 0.2460 0.9580 0.2889 1
Se Se21 4 0.2466 0.5510 0.8753 1
Se Se22 4 0.2480 0.5388 0.7109 1
Se Se23 4 0.2485 0.9677 0.1232 1
Se Se24 4 0.2499 0.4678 0.0469 1
] | 0.0 | 0.0 | 0.0 | 0.0 |
MP | Na4CaZr2TiSi4(O8F)2 | data_[Na8Ca2Zr4Ti2Si8O32F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.7233]
_cell_length_b [7.1970]
_cell_length_c [18.7373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Na4CaZr2TiSi4(O8F)2]
_chemical_formula_sum '[Na8 Ca2 Zr4 Ti2 Si8 O32 F4]'
_cell_volume [751.9446]
_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 0.2960 0.1125 0.9305 1
Na Na1 2 0.0000 0.3459 0.7500 1
Na Na2 2 0.5000 0.1112 0.7500 1
Ca Ca3 2 0.0000 0.1495 0.2500 1
Zr Zr4 4 0.3008 0.3829 0.4253 1
Ti Ti5 2 0.5000 0.3964 0.2500 1
Si Si6 4 0.2209 0.3391 0.6049 1
Si Si7 4 0.2286 0.1172 0.1039 1
O O8 4 0.0509 0.1783 0.4304 1
O O9 4 0.0579 0.4016 0.9228 1
O O10 4 0.2359 0.1117 0.6092 1
O O11 4 0.2738 0.3819 0.3155 1
O O12 4 0.3049 0.1931 0.1886 1
O O13 4 0.3192 0.4105 0.6893 1
O O14 4 0.4002 0.4072 0.5516 1
O O15 4 0.4227 0.1777 0.0566 1
F F16 4 0.2058 0.0901 0.8093 1
] | 3.325 | 0.0 | 0.5728 | 0.0 |
MP | MnCrH18(NF)6 | data_[Mn4Cr4H72N24F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.1617]
_cell_length_b [10.1617]
_cell_length_c [10.1617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [MnCrH18(NF)6]
_chemical_formula_sum '[Mn4 Cr4 H72 N24 F24]'
_cell_volume [1049.3082]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
H H2 24 0.0381 0.2252 0.6328 1
H H3 24 0.0463 0.1012 0.7373 1
H H4 24 0.1308 0.6410 0.1732 1
N N5 24 0.0719 0.1302 0.6440 1
F F6 24 0.0631 0.6187 0.3588 1
] | 1.052 | 0.06 | 0.3242 | 0.0626 |
MP | MnH2(SO4)2 | data_[Mn2H4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [5.1391]
_cell_length_b [8.4615]
_cell_length_c [8.5201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH2(SO4)2]
_chemical_formula_sum '[Mn2 H4 S4 O16]'
_cell_volume [330.6280]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.5000 1
H H1 4 0.4359 0.5181 0.6562 1
S S2 4 0.3383 0.1781 0.2776 1
O O3 4 0.0933 0.1248 0.3068 1
O O4 4 0.3039 0.1552 0.7195 1
O O5 4 0.3294 0.0850 0.1151 1
O O6 4 0.3771 0.6515 0.0710 1
] | 3.804 | 0.0 | 0.6054 | 0.0 |
MP | Ho2TeO6 | data_[Ho8Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2998]
_cell_length_b [9.0993]
_cell_length_c [9.9879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ho2TeO6]
_chemical_formula_sum '[Ho8 Te4 O24]'
_cell_volume [481.6567]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0254 0.3969 0.0393 1
Ho Ho1 4 0.0354 0.2821 0.6349 1
Te Te2 4 0.0409 0.0054 0.1467 1
O O3 4 0.0809 0.6556 0.4752 1
O O4 4 0.1762 0.5493 0.2040 1
O O5 4 0.1808 0.8573 0.6789 1
O O6 4 0.1871 0.8585 0.2629 1
O O7 4 0.2273 0.3845 0.4361 1
O O8 4 0.2478 0.0868 0.5058 1
] | 3.013 | 0.0 | 0.5493 | 0.0 |
MP | SiSnO3 | data_[Si1Sn1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7122]
_cell_length_b [3.7122]
_cell_length_c [3.7122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SiSnO3]
_chemical_formula_sum '[Si1 Sn1 O3]'
_cell_volume [51.1565]
_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
[
Si Si0 1 0.5000 0.5000 0.5000 1
Sn Sn1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.759 | 0.49 | 0.2673 | 0.2918 |
MP | Tm2CdS4 | data_[Tm16Cd8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.1857]
_cell_length_b [11.1857]
_cell_length_c [11.1857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tm2CdS4]
_chemical_formula_sum '[Tm16 Cd8 S32]'
_cell_volume [1399.5542]
_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
[
Tm Tm0 16 0.1250 0.1250 0.6250 1
Cd Cd1 8 0.0000 0.0000 0.0000 1
S S2 32 0.1167 0.1167 0.3833 1
] | 1.179 | 0.0 | 0.3457 | 0.0 |
MP | LaTiAlPbO6 | data_[La4Ti4Al4Pb4O24]
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
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.7855]
_cell_length_b [7.7855]
_cell_length_c [7.7855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LaTiAlPbO6]
_chemical_formula_sum '[La4 Ti4 Al4 Pb4 O24]'
_cell_volume [471.9027]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.5000 1
Ti Ti1 4 0.2500 0.2500 0.7500 1
Al Al2 4 0.2500 0.2500 0.2500 1
Pb Pb3 4 0.0000 0.0000 0.0000 1
O O4 24 0.0033 0.2500 0.2500 1
] | 2.507 | 0.058 | 0.5062 | 0.061 |
MP | Tl4SnS4 | data_[Tl16Sn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5477]
_cell_length_b [8.4733]
_cell_length_c [16.0145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl4SnS4]
_chemical_formula_sum '[Tl16 Sn4 S16]'
_cell_volume [1120.3304]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.1003 0.2158 0.6399 1
Tl Tl1 4 0.1034 0.1781 0.3899 1
Tl Tl2 4 0.3166 0.6003 0.3778 1
Tl Tl3 4 0.4741 0.5055 0.8669 1
Sn Sn4 4 0.2866 0.6156 0.6219 1
S S5 4 0.0999 0.5562 0.7087 1
S S6 4 0.1932 0.6519 0.0361 1
S S7 4 0.3125 0.1150 0.0356 1
S S8 4 0.4439 0.1726 0.7867 1
] | 1.788 | 0.0 | 0.4307 | 0.0 |
MP | LaHO2 | data_[La2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.4942]
_cell_length_b [3.9402]
_cell_length_c [6.4409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaHO2]
_chemical_formula_sum '[La2 H2 O4]'
_cell_volume [108.6708]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.3314 0.2500 0.6926 1
H H1 2 0.0226 0.7500 0.9205 1
O O2 2 0.2382 0.7500 0.4572 1
O O3 2 0.2460 0.7500 0.9370 1
] | 3.839 | 0.0 | 0.6077 | 0.0 |
MP | Ce2Nd2O7 | data_[Ce8Nd8O28]
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 [P1]
_cell_length_a [9.5738]
_cell_length_b [9.5880]
_cell_length_c [9.6686]
_cell_angle_alpha [109.2475]
_cell_angle_beta [109.8076]
_cell_angle_gamma [108.9767]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ce2Nd2O7]
_chemical_formula_sum '[Ce8 Nd8 O28]'
_cell_volume [686.3790]
_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
[
Ce Ce0 1 0.2486 0.2508 0.9943 1
Ce Ce1 1 0.4937 0.7449 0.2488 1
Ce Ce2 1 0.4957 0.9970 0.9951 1
Ce Ce3 1 0.4987 0.4947 0.4960 1
Ce Ce4 1 0.5264 0.2727 0.7702 1
Ce Ce5 1 0.7484 0.0031 0.7499 1
Ce Ce6 1 0.7589 0.7554 0.0039 1
Ce Ce7 1 0.9976 0.2466 0.2280 1
Nd Nd8 1 0.0060 0.5110 0.0294 1
Nd Nd9 1 0.2408 0.9976 0.2255 1
Nd Nd10 1 0.2696 0.7251 0.5045 1
Nd Nd11 1 0.2951 0.5191 0.7727 1
Nd Nd12 1 0.6987 0.2295 0.4787 1
Nd Nd13 1 0.7339 0.4791 0.2416 1
Nd Nd14 1 0.9729 0.0078 0.4955 1
Nd Nd15 1 0.9943 0.7658 0.7632 1
O O16 1 0.0004 0.0176 0.2614 1
O O17 1 0.0020 0.5039 0.2662 1
O O18 1 0.2341 0.7379 0.7460 1
O O19 1 0.2433 0.5053 0.9920 1
O O20 1 0.2463 0.4710 0.4955 1
O O21 1 0.2490 0.2569 0.2355 1
O O22 1 0.2539 0.0133 0.9946 1
O O23 1 0.2544 0.2406 0.7257 1
O O24 1 0.2649 0.7698 0.2761 1
O O25 1 0.4677 0.2327 0.4983 1
O O26 1 0.4834 0.4935 0.2367 1
O O27 1 0.4859 0.9863 0.2248 1
O O28 1 0.4929 0.0061 0.7310 1
O O29 1 0.5027 0.2410 0.9983 1
O O30 1 0.5100 0.7384 0.4982 1
O O31 1 0.5247 0.7575 0.0148 1
O O32 1 0.5273 0.5143 0.7581 1
O O33 1 0.7413 0.0068 0.9900 1
O O34 1 0.7422 0.0095 0.4969 1
O O35 1 0.7438 0.5069 0.0061 1
O O36 1 0.7468 0.7683 0.7629 1
O O37 1 0.7533 0.5063 0.5122 1
O O38 1 0.7625 0.2750 0.7566 1
O O39 1 0.7693 0.7479 0.2808 1
O O40 1 0.7742 0.2366 0.2684 1
O O41 1 0.9925 0.7408 0.9891 1
O O42 1 0.9938 0.9945 0.7367 1
O O43 1 0.9958 0.2406 0.9926 1
] | 1.712 | 0.073 | 0.4214 | 0.0729 |
MP | CuSn3H27C9NCl | data_[Cu8Sn24H216C72N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [16.3240]
_cell_length_b [16.3240]
_cell_length_c [16.3240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CuSn3H27C9NCl]
_chemical_formula_sum '[Cu8 Sn24 H216 C72 N8 Cl8]'
_cell_volume [4349.9436]
_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
[
Cu Cu0 4 0.2299 0.7701 0.2701 1
Cu Cu1 4 0.2312 0.7312 0.7688 1
Sn Sn2 12 0.0422 0.7814 0.3289 1
Sn Sn3 12 0.0447 0.7225 0.8311 1
H H4 12 0.0032 0.6205 0.3080 1
H H5 12 0.0082 0.3136 0.0133 1
H H6 12 0.0112 0.3786 0.2979 1
H H7 12 0.0163 0.5515 0.7042 1
H H8 12 0.0208 0.0670 0.6612 1
H H9 12 0.0219 0.3463 0.5792 1
H H10 12 0.0264 0.4018 0.0756 1
H H11 12 0.0280 0.7844 0.1616 1
H H12 12 0.0328 0.2992 0.7953 1
H H13 12 0.0399 0.7280 0.6632 1
H H14 12 0.0484 0.6322 0.4069 1
H H15 12 0.0531 0.1241 0.5739 1
H H16 12 0.0714 0.2873 0.2918 1
H H17 12 0.0742 0.8243 0.7022 1
H H18 12 0.0812 0.0940 0.3160 1
H H19 12 0.0845 0.8674 0.9074 1
H H20 12 0.1013 0.1408 0.6704 1
H H21 12 0.1121 0.6294 0.3176 1
C C22 12 0.0090 0.3120 0.2895 1
C C23 12 0.0296 0.7749 0.7103 1
C C24 12 0.0300 0.3349 0.0732 1
C C25 12 0.0397 0.8194 0.9220 1
C C26 12 0.0430 0.1268 0.6402 1
C C27 12 0.0530 0.6497 0.3422 1
N N28 4 0.1635 0.8365 0.3365 1
N N29 4 0.1647 0.6647 0.8353 1
Cl Cl30 4 0.1943 0.1943 0.1943 1
Cl Cl31 4 0.1956 0.3044 0.6956 1
] | 2.806 | 0.149 | 0.5324 | 0.1255 |
MP | LiAlPO4F | data_[Li2Al2P2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1281]
_cell_length_b [5.1931]
_cell_length_c [6.9817]
_cell_angle_alpha [107.4887]
_cell_angle_beta [108.1868]
_cell_angle_gamma [97.9791]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiAlPO4F]
_chemical_formula_sum '[Li2 Al2 P2 O8 F2]'
_cell_volume [162.8279]
_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 0.2680 0.6203 0.2368 1
Al Al1 1 0.0000 0.0000 0.0000 1
Al Al2 1 0.0000 0.0000 0.5000 1
P P3 2 0.3256 0.6438 0.7534 1
O O4 2 0.1289 0.6827 0.8859 1
O O5 2 0.2475 0.7817 0.5829 1
O O6 2 0.3008 0.3280 0.6471 1
O O7 2 0.3581 0.2395 0.0975 1
F F8 2 0.0970 0.9343 0.2572 1
] | 6.102 | 0.013 | 0.7234 | 0.0188 |
MP | Li2NiP2O7 | data_[Li16Ni8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.8834]
_cell_length_b [12.9023]
_cell_length_c [10.9597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2NiP2O7]
_chemical_formula_sum '[Li16 Ni8 P16 O56]'
_cell_volume [1113.7602]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0070 0.2881 0.5018 1
Li Li1 4 0.0000 0.2843 0.7500 1
Li Li2 4 0.0000 0.2933 0.2500 1
Ni Ni3 8 0.1965 0.4994 0.6129 1
P P4 8 0.1912 0.1060 0.6323 1
P P5 8 0.2045 0.1138 0.1340 1
O O6 8 0.0549 0.1874 0.6264 1
O O7 8 0.0798 0.2017 0.1264 1
O O8 8 0.0925 0.0061 0.1274 1
O O9 8 0.1754 0.3935 0.9746 1
O O10 8 0.1909 0.3886 0.7435 1
O O11 8 0.1943 0.3911 0.4795 1
O O12 8 0.1974 0.3944 0.2481 1
] | 0.715 | 0.067 | 0.2576 | 0.0682 |
MP | La2CdIr | data_[La4Cd2Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cd 1.6900 1.5500 1.0900
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.4675]
_cell_length_b [13.1383]
_cell_length_c [18.5552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [La2CdIr]
_chemical_formula_sum '[La4 Cd2 Ir2]'
_cell_volume [2795.5781]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2119 0.5000 0.5000 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Ir Ir2 2 0.0000 0.5000 0.5000 1
] | 0.035 | 2.083 | 0.0285 | 0.6695 |
MP | Eu2Mo3H2Se2O17 | data_[Eu4Mo6H4Se4O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0414]
_cell_length_b [7.3997]
_cell_length_c [14.7251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2455]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Eu2Mo3H2Se2O17]
_chemical_formula_sum '[Eu4 Mo6 H4 Se4 O34]'
_cell_volume [754.9964]
_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
[
Eu Eu0 2 0.2499 0.2500 0.1170 1
Eu Eu1 2 0.3835 0.7500 0.4508 1
Mo Mo2 4 0.2141 0.5049 0.8595 1
Mo Mo3 2 0.1288 0.2500 0.6699 1
H H4 4 0.2525 0.6450 0.6353 1
Se Se5 2 0.2176 0.2500 0.3830 1
Se Se6 2 0.2387 0.7500 0.1866 1
O O7 4 0.1054 0.5623 0.1417 1
O O8 4 0.1196 0.0063 0.7131 1
O O9 4 0.2448 0.0596 0.9767 1
O O10 4 0.3426 0.0745 0.4447 1
O O11 4 0.4496 0.5716 0.8504 1
O O12 2 0.0251 0.7500 0.4398 1
O O13 2 0.1049 0.7500 0.8646 1
O O14 2 0.1933 0.7500 0.2977 1
O O15 2 0.2307 0.2500 0.8216 1
O O16 2 0.2863 0.2500 0.2791 1
O O17 2 0.3094 0.7500 0.6087 1
O O18 2 0.3633 0.2500 0.6403 1
] | 0.021 | 0.297 | 0.019 | 0.2073 |
MP | LiVO2 | data_[Li4V4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.0368]
_cell_length_b [4.2543]
_cell_length_c [8.7384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiVO2]
_chemical_formula_sum '[Li4 V4 O8]'
_cell_volume [150.0701]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2500 0.8615 1
V V1 4 0.0000 0.2500 0.3815 1
O O2 4 0.0000 0.2500 0.1436 1
O O3 4 0.0000 0.2500 0.6079 1
] | 0.867 | 0.027 | 0.2896 | 0.0335 |
MP | BaP3NO11 | data_[Ba4P12N4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2568]
_cell_length_b [12.3388]
_cell_length_c [13.1895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaP3NO11]
_chemical_formula_sum '[Ba4 P12 N4 O44]'
_cell_volume [1093.2675]
_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 0.4132 0.0515 0.6495 1
P P1 4 0.1593 0.6643 0.9354 1
P P2 4 0.3482 0.6510 0.5813 1
P P3 4 0.3640 0.6698 0.3642 1
N N4 4 0.2405 0.2468 0.3537 1
O O5 4 0.0501 0.1278 0.5974 1
O O6 4 0.1465 0.1917 0.8830 1
O O7 4 0.1731 0.7488 0.8443 1
O O8 4 0.2094 0.7449 0.0424 1
O O9 4 0.2348 0.1560 0.3231 1
O O10 4 0.2733 0.5740 0.6431 1
O O11 4 0.3078 0.5906 0.2728 1
O O12 4 0.3250 0.5816 0.9652 1
O O13 4 0.3628 0.6027 0.4734 1
O O14 4 0.4391 0.1870 0.8354 1
O O15 4 0.4514 0.2371 0.1018 1
] | 2.489 | 0.028 | 0.5045 | 0.0345 |
MP | Rb5CeNi2(NO2)12 | data_[Rb10Ce2Ni4N24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
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 [Pn-3]
_cell_length_a [10.9622]
_cell_length_b [10.9622]
_cell_length_c [10.9622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [201]
_chemical_formula_structural [Rb5CeNi2(NO2)12]
_chemical_formula_sum '[Rb10 Ce2 Ni4 N24 O48]'
_cell_volume [1317.3239]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 6 0.0000 0.0000 0.5000 1
Rb Rb1 4 0.2500 0.2500 0.7500 1
Ce Ce2 2 0.0000 0.0000 0.0000 1
Ni Ni3 4 0.2500 0.2500 0.2500 1
N N4 24 0.0585 0.2433 0.2424 1
O O5 24 0.0001 0.3385 0.7337 1
O O6 24 0.0022 0.1493 0.7893 1
] | 0.843 | 0.239 | 0.2848 | 0.1776 |
MP | NaLiSiB3HO8 | data_[Na4Li4Si4B12H4O32]
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
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8341]
_cell_length_b [14.0101]
_cell_length_c [7.7859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaLiSiB3HO8]
_chemical_formula_sum '[Na4 Li4 Si4 B12 H4 O32]'
_cell_volume [615.0044]
_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 0.0251 0.0081 0.2435 1
Li Li1 4 0.4612 0.1990 0.1268 1
Si Si2 4 0.0420 0.7474 0.7091 1
B B3 4 0.2345 0.1528 0.6833 1
B B4 4 0.3172 0.6510 0.5843 1
B B5 4 0.4632 0.0070 0.7159 1
H H6 4 0.3059 0.6123 0.0561 1
O O7 4 0.0320 0.1543 0.7079 1
O O8 4 0.1247 0.6588 0.3613 1
O O9 4 0.1874 0.2225 0.5204 1
O O10 4 0.2486 0.0532 0.6184 1
O O11 4 0.2718 0.7151 0.7095 1
O O12 4 0.3191 0.5476 0.6453 1
O O13 4 0.4553 0.1750 0.8797 1
O O14 4 0.4637 0.5896 0.1694 1
] | 5.446 | 0.0 | 0.6946 | 0.0 |
MP | TmTlTe2 | data_[Tm3Tl3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4161]
_cell_length_b [4.4161]
_cell_length_c [24.6640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TmTlTe2]
_chemical_formula_sum '[Tm3 Tl3 Te6]'
_cell_volume [416.5475]
_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
[
Tm Tm0 3 -0.0000 -0.0000 0.5000 1
Tl Tl1 3 0.0000 0.0000 0.0000 1
Te Te2 6 0.0000 0.0000 0.2362 1
] | 0.744 | 0.0 | 0.264 | 0.0 |
MP | Cu2C3NCl5 | data_[Cu8C12N4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9894]
_cell_length_b [9.6780]
_cell_length_c [20.3347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2C3NCl5]
_chemical_formula_sum '[Cu8 C12 N4 Cl20]'
_cell_volume [1154.8720]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.1798 0.1119 0.9750 1
Cu Cu1 4 0.4247 0.7034 0.0721 1
C C2 4 0.0184 0.5072 0.8129 1
C C3 4 0.1560 0.0930 0.7049 1
C C4 4 0.3995 0.0690 0.3743 1
N N5 4 0.2283 0.0186 0.3446 1
Cl Cl6 4 0.0540 0.6712 0.0423 1
Cl Cl7 4 0.0870 0.0442 0.0751 1
Cl Cl8 4 0.1781 0.6206 0.2302 1
Cl Cl9 4 0.3275 0.1291 0.8778 1
Cl Cl10 4 0.4969 0.7198 0.4700 1
] | 0.18 | 0.621 | 0.1001 | 0.3402 |
MP | Mn2PO5 | data_[Mn8P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.1744]
_cell_length_b [7.6627]
_cell_length_c [7.1532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn2PO5]
_chemical_formula_sum '[Mn8 P4 O20]'
_cell_volume [384.1172]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.5000 0.0000 1
Mn Mn1 4 0.2500 0.2500 0.0000 1
P P2 4 0.0000 0.1312 0.2500 1
O O3 8 0.0381 0.7454 0.6000 1
O O4 8 0.1790 0.0165 0.3763 1
O O5 4 0.0000 0.3995 0.7500 1
] | 0.434 | 0.029 | 0.1866 | 0.0354 |
MP | LiCuPO4 | data_[Li18Cu18P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.8021]
_cell_length_b [13.8021]
_cell_length_c [9.2515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiCuPO4]
_chemical_formula_sum '[Li18 Cu18 P18 O72]'
_cell_volume [1526.2784]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0102 0.7988 0.4103 1
Li Li1 9 0.1438 0.4592 0.5834 1
Cu Cu2 9 0.0207 0.8123 0.7442 1
Cu Cu3 9 0.1300 0.4514 0.9122 1
P P4 9 0.0118 0.8047 0.0838 1
P P5 9 0.1395 0.4634 0.2491 1
O O6 9 0.0233 0.3553 0.2722 1
O O7 9 0.0246 0.6743 0.7486 1
O O8 9 0.0750 0.8672 0.9451 1
O O9 9 0.0800 0.8641 0.2210 1
O O10 9 0.1056 0.8863 0.5678 1
O O11 9 0.1851 0.0638 0.7198 1
O O12 9 0.1982 0.4561 0.1106 1
O O13 9 0.2002 0.0971 0.0894 1
] | 0.094 | 0.047 | 0.0614 | 0.0518 |
MP | NaB7(H9O10)2 | data_[Na4B28H72O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4866]
_cell_length_b [13.0371]
_cell_length_c [15.5272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaB7(H9O10)2]
_chemical_formula_sum '[Na4 B28 H72 O80]'
_cell_volume [2085.7309]
_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 0.0528 0.0390 0.3843 1
B B1 4 0.0542 0.6240 0.4370 1
B B2 4 0.1269 0.0001 0.8398 1
B B3 4 0.1457 0.6815 0.3141 1
B B4 4 0.2628 0.5449 0.1837 1
B B5 4 0.2898 0.1081 0.7886 1
B B6 4 0.3175 0.7306 0.2340 1
B B7 4 0.4466 0.1620 0.0710 1
H H8 4 0.0152 0.0843 0.9592 1
H H9 4 0.0259 0.2439 0.8694 1
H H10 4 0.1209 0.2364 0.3074 1
H H11 4 0.1222 0.6179 0.7603 1
H H12 4 0.1307 0.6665 0.9432 1
H H13 4 0.1647 0.5073 0.7434 1
H H14 4 0.1729 0.5862 0.0212 1
H H15 4 0.1818 0.0860 0.5687 1
H H16 4 0.2329 0.1277 0.4844 1
H H17 4 0.3150 0.2187 0.5727 1
H H18 4 0.3253 0.1644 0.3659 1
H H19 4 0.3549 0.0462 0.3867 1
H H20 4 0.3985 0.7081 0.4707 1
H H21 4 0.4062 0.6373 0.7739 1
H H22 4 0.4082 0.0139 0.0734 1
H H23 4 0.4351 0.2063 0.7871 1
H H24 4 0.4745 0.0279 0.6709 1
H H25 4 0.4988 0.1096 0.6021 1
O O26 4 0.0126 0.6464 0.5121 1
O O27 4 0.0390 0.2116 0.3210 1
O O28 4 0.0712 0.5216 0.4127 1
O O29 4 0.0874 0.7035 0.3852 1
O O30 4 0.0885 0.5477 0.7494 1
O O31 4 0.1483 0.5808 0.2869 1
O O32 4 0.1692 0.5248 0.1162 1
O O33 4 0.1713 0.5995 0.9574 1
O O34 4 0.1831 0.0930 0.8304 1
O O35 4 0.1876 0.1497 0.5324 1
O O36 4 0.2179 0.7457 0.7813 1
O O37 4 0.2893 0.1011 0.3862 1
O O38 4 0.3311 0.6395 0.1956 1
O O39 4 0.3328 0.0356 0.7371 1
O O40 4 0.3503 0.2012 0.8070 1
O O41 4 0.3721 0.0795 0.0871 1
O O42 4 0.4059 0.6927 0.7291 1
O O43 4 0.4101 0.2384 0.5805 1
O O44 4 0.4338 0.6439 0.4535 1
O O45 4 0.4576 0.5535 0.8598 1
] | 4.234 | 0.079 | 0.6318 | 0.0775 |
MP | ZnP4O11 | data_[Zn4P16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4441]
_cell_length_b [22.6347]
_cell_length_c [7.5523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnP4O11]
_chemical_formula_sum '[Zn4 P16 O44]'
_cell_volume [871.5234]
_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 0.0094 0.6149 0.3678 1
P P1 4 0.3152 0.1788 0.5583 1
P P2 4 0.3159 0.5721 0.8102 1
P P3 4 0.3907 0.1959 0.9716 1
P P4 4 0.4065 0.5371 0.2048 1
O O5 4 0.0804 0.1562 0.4071 1
O O6 4 0.0838 0.5756 0.6365 1
O O7 4 0.1839 0.1827 0.0520 1
O O8 4 0.2234 0.5474 0.3075 1
O O9 4 0.2373 0.5478 0.9784 1
O O10 4 0.2490 0.1948 0.7394 1
O O11 4 0.3333 0.0656 0.2504 1
O O12 4 0.3559 0.6645 0.4768 1
O O13 4 0.4394 0.6355 0.8771 1
O O14 4 0.4415 0.0353 0.6996 1
O O15 4 0.4577 0.2333 0.5055 1
] | 4.756 | 0.0 | 0.6606 | 0.0 |
MP | K2NdN5O17 | data_[K16Nd8N40O136]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [11.3094]
_cell_length_b [21.5092]
_cell_length_c [12.2604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [K2NdN5O17]
_chemical_formula_sum '[K16 Nd8 N40 O136]'
_cell_volume [2982.4305]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.0563 0.1030 0.7335 1
Nd Nd1 8 0.0000 0.0000 0.2473 1
N N2 16 0.0112 0.2409 0.0632 1
N N3 16 0.0546 0.0758 0.0428 1
N N4 8 0.0000 0.0000 0.5037 1
O O5 16 0.0194 0.3823 0.7764 1
O O6 16 0.0304 0.2093 0.5173 1
O O7 16 0.0424 0.4543 0.9503 1
O O8 16 0.0512 0.4372 0.5715 1
O O9 16 0.0638 0.2992 0.5947 1
O O10 16 0.0768 0.1028 0.9556 1
O O11 16 0.1125 0.3097 0.3577 1
O O12 16 0.1190 0.2337 0.0740 1
O O13 8 0.0000 0.0000 0.6056 1
] | 0.409 | 0.17 | 0.1793 | 0.1384 |
MP | Sm2As3Au | data_[Sm2As3Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.2000]
_cell_length_b [9.2000]
_cell_length_c [36.4193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sm2As3Au]
_chemical_formula_sum '[Sm2 As3 Au1]'
_cell_volume [3082.5377]
_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
[
Sm Sm0 2 0.5000 0.5000 0.2422 1
As As1 2 0.5000 0.5000 0.3099 1
As As2 1 0.5000 0.5000 0.0000 1
Au Au3 1 0.5000 0.5000 0.5000 1
] | 0.107 | 3.305 | 0.0678 | 0.8241 |
MP | Be3As2(H2O5)2 | data_[Be12As8H16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.6731]
_cell_length_b [4.7528]
_cell_length_c [10.0471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Be3As2(H2O5)2]
_chemical_formula_sum '[Be12 As8 H16 O40]'
_cell_volume [793.6720]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 8 0.2471 0.4546 0.1611 1
Be Be1 4 0.0000 0.3168 0.2500 1
As As2 8 0.1555 0.4580 0.3988 1
H H3 8 0.0513 0.0954 0.6624 1
H H4 8 0.0924 0.1854 0.1037 1
O O5 8 0.0450 0.1064 0.1464 1
O O6 8 0.0610 0.4714 0.8315 1
O O7 8 0.1657 0.4135 0.0583 1
O O8 8 0.1789 0.1101 0.3984 1
O O9 8 0.2228 0.3744 0.7976 1
] | 3.965 | 0.0 | 0.6156 | 0.0 |
MP | NaSr8LaTi10O30 | data_[Na1Sr8La1Ti10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.5518]
_cell_length_b [5.5518]
_cell_length_c [19.6587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaSr8LaTi10O30]
_chemical_formula_sum '[Na1 Sr8 La1 Ti10 O30]'
_cell_volume [605.9221]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.0000 1
Sr Sr1 2 0.0000 0.0000 0.1991 1
Sr Sr2 2 0.0000 0.0000 0.4000 1
Sr Sr3 2 0.5000 0.5000 0.2005 1
Sr Sr4 2 0.5000 0.5000 0.4000 1
La La5 1 0.5000 0.5000 0.0000 1
Ti Ti6 4 0.0000 0.5000 0.0990 1
Ti Ti7 4 0.0000 0.5000 0.2999 1
Ti Ti8 2 0.0000 0.5000 0.5000 1
O O9 8 0.2499 0.2499 0.3000 1
O O10 8 0.2570 0.2570 0.0990 1
O O11 4 0.0000 0.5000 0.1996 1
O O12 4 0.0000 0.5000 0.4000 1
O O13 4 0.2500 0.2500 0.5000 1
O O14 2 0.0000 0.5000 0.0000 1
] | 1.802 | 0.007 | 0.4324 | 0.0115 |
MP | ThCrS3 | data_[Th4Cr4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4224]
_cell_length_b [8.9125]
_cell_length_c [6.2103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ThCrS3]
_chemical_formula_sum '[Th4 Cr4 S12]'
_cell_volume [410.8216]
_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
[
Th Th0 4 0.1170 0.7500 0.5516 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
S S2 8 0.1717 0.0553 0.3274 1
S S3 4 0.0390 0.2500 0.8657 1
] | 0.016 | 0.02 | 0.0153 | 0.0264 |
MP | TiI3 | data_[Ti4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.4771]
_cell_length_b [13.1962]
_cell_length_c [7.6394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TiI3]
_chemical_formula_sum '[Ti4 I12]'
_cell_volume [652.9663]
_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
[
Ti Ti0 4 0.2236 0.0000 0.2494 1
I I1 4 0.0000 0.1537 0.4024 1
I I2 4 0.0000 0.3542 0.8965 1
I I3 2 0.0000 0.0000 0.9434 1
I I4 2 0.0000 0.5000 0.4575 1
] | 0.181 | 0.0 | 0.1005 | 0.0 |
MP | CaP(HO3)2 | data_[Ca4P4H8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.4291]
_cell_length_b [15.2984]
_cell_length_c [5.6276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CaP(HO3)2]
_chemical_formula_sum '[Ca4 P4 H8 O24]'
_cell_volume [477.2535]
_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 0.4961 0.3305 0.7490 1
P P1 4 0.0019 0.3278 0.7388 1
H H2 4 0.2139 0.4952 0.3979 1
H H3 4 0.2314 0.4168 0.2212 1
O O4 4 0.0972 0.2669 0.6014 1
O O5 4 0.2038 0.3933 0.9171 1
O O6 4 0.2467 0.4317 0.4029 1
O O7 4 0.2507 0.0558 0.6580 1
O O8 4 0.2745 0.8828 0.5145 1
O O9 4 0.4018 0.7796 0.8982 1
] | 0.093 | 0.281 | 0.0609 | 0.1993 |
MP | Ba3Na2(CN2)4 | data_[Ba12Na8C16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4194]
_cell_length_b [10.1368]
_cell_length_c [17.9616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4749]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3Na2(CN2)4]
_chemical_formula_sum '[Ba12 Na8 C16 N32]'
_cell_volume [1094.9544]
_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 0.1065 0.1264 0.8572 1
Ba Ba1 4 0.2321 0.6907 0.9934 1
Ba Ba2 4 0.4140 0.1802 0.1536 1
Na Na3 4 0.1099 0.5233 0.1700 1
Na Na4 4 0.3873 0.0215 0.3312 1
C C5 4 0.0431 0.7226 0.2995 1
C C6 4 0.2579 0.1043 0.5024 1
C C7 4 0.4396 0.6733 0.6908 1
C C8 2 0.0000 0.0000 0.0000 1
C C9 2 0.5000 0.0000 0.0000 1
N N10 4 0.0641 0.1159 0.0116 1
N N11 4 0.0670 0.1217 0.2275 1
N N12 4 0.1504 0.6744 0.8240 1
N N13 4 0.2426 0.0807 0.5683 1
N N14 4 0.2724 0.1218 0.4361 1
N N15 4 0.3284 0.7266 0.1621 1
N N16 4 0.3948 0.5775 0.4468 1
N N17 4 0.4459 0.0763 0.7770 1
] | 3.386 | 0.002 | 0.5772 | 0.0042 |
MP | RbTmP2O7 | data_[Rb4Tm4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8360]
_cell_length_b [10.9211]
_cell_length_c [8.7585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbTmP2O7]
_chemical_formula_sum '[Rb4 Tm4 P8 O28]'
_cell_volume [722.3169]
_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 0.1815 0.1823 0.5559 1
Tm Tm1 4 0.2390 0.5993 0.7587 1
P P2 4 0.1322 0.5977 0.3258 1
P P3 4 0.4334 0.6327 0.1916 1
O O4 4 0.0034 0.5026 0.2285 1
O O5 4 0.0841 0.7275 0.2597 1
O O6 4 0.1507 0.5901 0.5021 1
O O7 4 0.3260 0.5614 0.3018 1
O O8 4 0.3287 0.6075 0.0205 1
O O9 4 0.3825 0.0745 0.2656 1
O O10 4 0.4465 0.7320 0.7400 1
] | 5.028 | 0.0 | 0.6745 | 0.0 |
MP | Li3Co4WO8 | data_[Li6Co8W2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3354]
_cell_length_b [6.1568]
_cell_length_c [6.1749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Co4WO8]
_chemical_formula_sum '[Li6 Co8 W2 O16]'
_cell_volume [315.9190]
_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 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Co Co2 4 0.2500 0.2500 0.5000 1
Co Co3 2 0.0000 0.0000 0.0000 1
Co Co4 2 0.0000 0.5000 0.5000 1
W W5 2 0.0000 0.5000 0.0000 1
O O6 8 0.0033 0.2623 0.7655 1
O O7 4 0.2353 0.5000 0.2311 1
O O8 4 0.2496 0.0000 0.2724 1
] | 1.329 | 0.066 | 0.3691 | 0.0675 |
MP | Rb2ZnCl4 | data_[Rb24Zn12Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [28.1918]
_cell_length_b [12.9828]
_cell_length_c [7.6130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Rb2ZnCl4]
_chemical_formula_sum '[Rb24 Zn12 Cl48]'
_cell_volume [2786.4245]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.3099 0.7004 1
Rb Rb1 4 0.0442 0.0837 0.2130 1
Rb Rb2 4 0.1181 0.5830 0.7293 1
Rb Rb3 4 0.1668 0.8153 0.2620 1
Rb Rb4 4 0.1674 0.1891 0.7770 1
Rb Rb5 4 0.2118 0.4197 0.2739 1
Zn Zn6 4 0.0727 0.4196 0.2462 1
Zn Zn7 4 0.0949 0.9170 0.7166 1
Zn Zn8 4 0.2412 0.0855 0.2603 1
Cl Cl9 4 0.0042 0.5546 0.8232 1
Cl Cl10 4 0.0555 0.0706 0.6664 1
Cl Cl11 4 0.0673 0.7974 0.5186 1
Cl Cl12 4 0.0722 0.8615 0.9894 1
Cl Cl13 4 0.0820 0.3030 0.0244 1
Cl Cl14 4 0.1103 0.3586 0.4967 1
Cl Cl15 4 0.1114 0.5704 0.1755 1
Cl Cl16 4 0.1633 0.0680 0.1900 1
Cl Cl17 4 0.1738 0.9386 0.6790 1
Cl Cl18 4 0.2215 0.4327 0.8306 1
Cl Cl19 4 0.2216 0.6388 0.5043 1
Cl Cl20 4 0.2457 0.7050 0.9750 1
] | 4.771 | 0.0 | 0.6614 | 0.0 |
MP | Ti3H2O7 | data_[Ti12H8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [16.1974]
_cell_length_b [3.7821]
_cell_length_c [9.2968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4666]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti3H2O7]
_chemical_formula_sum '[Ti12 H8 O28]'
_cell_volume [558.1625]
_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
[
Ti Ti0 2 0.1264 0.0000 0.8225 1
Ti Ti1 2 0.1679 0.0000 0.5154 1
Ti Ti2 2 0.2277 0.0000 0.2123 1
Ti Ti3 2 0.2729 0.5000 0.7841 1
Ti Ti4 2 0.3228 0.5000 0.4850 1
Ti Ti5 2 0.3793 0.5000 0.1667 1
H H6 2 0.0000 0.0000 0.9663 1
H H7 2 0.0443 0.0000 0.2111 1
H H8 2 0.4533 0.5000 0.7878 1
H H9 2 0.4790 0.5000 0.4636 1
O O10 2 0.0092 0.0000 0.8616 1
O O11 2 0.0791 0.0000 0.6077 1
O O12 2 0.1344 0.0000 0.3161 1
O O13 2 0.1531 0.5000 0.8210 1
O O14 2 0.1675 0.0000 0.0306 1
O O15 2 0.2051 0.5000 0.5449 1
O O16 2 0.2400 0.0000 0.7495 1
O O17 2 0.2617 0.5000 0.2546 1
O O18 2 0.2935 0.0000 0.4587 1
O O19 2 0.3320 0.5000 0.9648 1
O O20 2 0.3482 0.0000 0.1773 1
O O21 2 0.3658 0.5000 0.6819 1
O O22 2 0.4217 0.5000 0.4011 1
O O23 2 0.4878 0.5000 0.1402 1
] | 2.873 | 0.041 | 0.538 | 0.0465 |
MP | Y2WO6 | data_[Y16W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.3008]
_cell_length_b [8.7229]
_cell_length_c [21.1190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Y2WO6]
_chemical_formula_sum '[Y16 W8 O48]'
_cell_volume [976.5044]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0099 0.7566 0.7006 1
Y Y1 4 0.0362 0.2552 0.0687 1
Y Y2 4 0.0396 0.9088 0.9356 1
Y Y3 4 0.0872 0.8946 0.1660 1
W W4 4 0.0142 0.5215 0.1882 1
W W5 4 0.0631 0.5157 0.9430 1
O O6 4 0.1082 0.1816 0.5986 1
O O7 4 0.1283 0.1742 0.3665 1
O O8 4 0.1746 0.8889 0.6184 1
O O9 4 0.1789 0.3755 0.2458 1
O O10 4 0.1923 0.9573 0.4967 1
O O11 4 0.2025 0.5461 0.3780 1
O O12 4 0.2087 0.8712 0.3578 1
O O13 4 0.2240 0.6265 0.4960 1
O O14 4 0.2286 0.5527 0.6270 1
O O15 4 0.2289 0.6817 0.2215 1
O O16 4 0.2382 0.6732 0.9850 1
O O17 4 0.2479 0.9692 0.7481 1
] | 3.167 | 0.012 | 0.5611 | 0.0176 |
MP | HoAl3(H3C)12 | data_[Ho4Al12H144C48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8935]
_cell_length_b [16.6734]
_cell_length_c [13.2621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HoAl3(H3C)12]
_chemical_formula_sum '[Ho4 Al12 H144 C48]'
_cell_volume [2579.8536]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.2706 0.2500 1
Al Al1 8 0.0423 0.1792 0.0557 1
Al Al2 4 0.0000 0.4564 0.2500 1
H H3 8 0.0356 0.4531 0.6029 1
H H4 8 0.0427 0.2385 0.8738 1
H H5 8 0.0672 0.1667 0.6297 1
H H6 8 0.0828 0.3535 0.4182 1
H H7 8 0.0867 0.2662 0.5879 1
H H8 8 0.1011 0.1336 0.3019 1
H H9 8 0.1089 0.0436 0.9945 1
H H10 8 0.1285 0.1186 0.4334 1
H H11 8 0.1301 0.0422 0.1310 1
H H12 8 0.1351 0.3303 0.1352 1
H H13 8 0.1382 0.4320 0.7157 1
H H14 8 0.1495 0.4395 0.3857 1
H H15 8 0.1570 0.4836 0.1392 1
H H16 8 0.1724 0.2083 0.3892 1
H H17 8 0.1854 0.3503 0.3348 1
H H18 8 0.2051 0.2559 0.0804 1
H H19 8 0.2111 0.2508 0.2108 1
H H20 8 0.2275 0.0946 0.0694 1
C C21 8 0.0237 0.2174 0.5848 1
C C22 8 0.0925 0.4810 0.6690 1
C C23 8 0.1000 0.1653 0.3749 1
C C24 8 0.1103 0.3829 0.3524 1
C C25 8 0.1361 0.0801 0.0644 1
C C26 8 0.1508 0.2649 0.1384 1
] | 4.013 | 0.094 | 0.6186 | 0.0886 |
MP | Ca5As4(HO2)10 | data_[Ca20As16H40O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.9665]
_cell_length_b [9.8762]
_cell_length_c [10.3373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca5As4(HO2)10]
_chemical_formula_sum '[Ca20 As16 H40 O80]'
_cell_volume [1923.8801]
_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 0.1753 0.0317 0.3610 1
Ca Ca1 8 0.1819 0.4179 0.3149 1
Ca Ca2 4 0.0000 0.1025 0.7500 1
As As3 8 0.0850 0.1837 0.0837 1
As As4 8 0.1584 0.2623 0.6234 1
H H5 8 0.0177 0.2891 0.5125 1
H H6 8 0.0299 0.4765 0.3510 1
H H7 8 0.0631 0.4031 0.7671 1
H H8 8 0.2060 0.3607 0.0229 1
H H9 8 0.2347 0.1552 0.0762 1
O O10 8 0.0151 0.3030 0.0716 1
O O11 8 0.0701 0.2729 0.6529 1
O O12 8 0.0733 0.4792 0.8301 1
O O13 8 0.0756 0.0713 0.2051 1
O O14 8 0.0854 0.1058 0.9360 1
O O15 8 0.1619 0.2428 0.4584 1
O O16 8 0.1630 0.2692 0.1298 1
O O17 8 0.1993 0.1250 0.7016 1
O O18 8 0.2042 0.4061 0.6747 1
O O19 8 0.2401 0.4121 0.9732 1
] | 3.899 | 0.001 | 0.6115 | 0.0024 |
MP | TmFeO3 | data_[Tm4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6118]
_cell_length_b [7.6727]
_cell_length_c [5.2725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TmFeO3]
_chemical_formula_sum '[Tm4 Fe4 O12]'
_cell_volume [227.0220]
_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
[
Tm Tm0 4 0.0716 0.2500 0.9789 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1920 0.5637 0.1889 1
O O3 4 0.0489 0.7500 0.6251 1
] | 1.637 | 0.024 | 0.4119 | 0.0305 |
MP | MgAl6FeSi2(BO9)2 | data_[Mg2Al12Fe2Si4B4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.8295]
_cell_length_b [10.4440]
_cell_length_c [11.1675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [MgAl6FeSi2(BO9)2]
_chemical_formula_sum '[Mg2 Al12 Fe2 Si4 B4 O36]'
_cell_volume [679.9160]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.1572 0.7193 1
Al Al1 4 0.2500 0.2501 0.9993 1
Al Al2 4 0.2501 0.2501 0.5009 1
Al Al3 2 0.0000 0.0233 0.9480 1
Al Al4 2 0.5000 0.4764 0.0522 1
Fe Fe5 2 0.5000 0.3431 0.2816 1
Si Si6 2 0.0000 0.1834 0.2632 1
Si Si7 2 0.5000 0.3145 0.7357 1
B B8 2 0.0000 0.4990 0.9998 1
B B9 2 0.5000 0.0011 0.0002 1
O O10 4 0.2041 0.4308 0.9991 1
O O11 4 0.2250 0.2427 0.3305 1
O O12 4 0.2718 0.2558 0.6709 1
O O13 4 0.2956 0.0691 0.0010 1
O O14 2 0.0000 0.0253 0.2889 1
O O15 2 0.0000 0.1316 0.5221 1
O O16 2 0.0000 0.2025 0.9007 1
O O17 2 0.0000 0.2237 0.1207 1
O O18 2 0.0000 0.3715 0.5036 1
O O19 2 0.5000 0.1285 0.4961 1
O O20 2 0.5000 0.2760 0.8788 1
O O21 2 0.5000 0.2968 0.0964 1
O O22 2 0.5000 0.3677 0.4805 1
O O23 2 0.5000 0.4720 0.7089 1
] | 3.727 | 0.0 | 0.6005 | 0.0 |
MP | Li2V3SbO8 | data_[Li8V12Sb4O32]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.6176]
_cell_length_b [8.6176]
_cell_length_c [8.6176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Li2V3SbO8]
_chemical_formula_sum '[Li8 V12 Sb4 O32]'
_cell_volume [639.9631]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0034 0.0034 0.0034 1
V V1 12 0.1179 0.1321 0.6250 1
Sb Sb2 4 0.1250 0.8750 0.3750 1
O O3 24 0.1074 0.1099 0.3818 1
O O4 8 0.1158 0.6158 0.8842 1
] | 2.103 | 0.004 | 0.4663 | 0.0073 |
MP | Eu2SiO4 | data_[Eu8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1109]
_cell_length_b [5.6430]
_cell_length_c [9.8531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Eu2SiO4]
_chemical_formula_sum '[Eu8 Si4 O16]'
_cell_volume [395.3741]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.0001 0.7500 0.3030 1
Eu Eu1 4 0.1575 0.2500 0.0700 1
Si Si2 4 0.2200 0.2500 0.4186 1
O O3 8 0.2029 0.5100 0.8418 1
O O4 4 0.0094 0.7500 0.5701 1
O O5 4 0.1804 0.7500 0.0717 1
] | 0.057 | 0.013 | 0.0417 | 0.0188 |
MP | KGd2CuS4 | data_[K4Gd8Cu4S16]
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
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9992]
_cell_length_b [13.6687]
_cell_length_c [13.8121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KGd2CuS4]
_chemical_formula_sum '[K4 Gd8 Cu4 S16]'
_cell_volume [755.0199]
_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 0.0000 0.3916 0.2500 1
Gd Gd1 8 0.0000 0.1341 0.0622 1
Cu Cu2 4 0.0000 0.3371 0.7500 1
S S3 8 0.0000 0.2379 0.6120 1
S S4 4 0.0000 0.0706 0.2500 1
S S5 4 0.0000 0.5000 0.0000 1
] | 0.897 | 0.009 | 0.2955 | 0.014 |
MP | TiP2(HO4)2 | data_[Ti4P8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2524]
_cell_length_b [6.4039]
_cell_length_c [18.7330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1639]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiP2(HO4)2]
_chemical_formula_sum '[Ti4 P8 H8 O32]'
_cell_volume [630.0940]
_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
[
Ti Ti0 4 0.2381 0.7479 0.6688 1
P P1 4 0.2477 0.1647 0.4386 1
P P2 4 0.2667 0.2475 0.2145 1
H H3 4 0.1771 0.1784 0.5559 1
H H4 4 0.3901 0.6553 0.9441 1
O O5 4 0.0132 0.7474 0.0813 1
O O6 4 0.0549 0.2455 0.2717 1
O O7 4 0.2303 0.5811 0.9305 1
O O8 4 0.2384 0.0536 0.1664 1
O O9 4 0.2444 0.0592 0.6661 1
O O10 4 0.3083 0.2165 0.5207 1
O O11 4 0.4703 0.7453 0.2482 1
O O12 4 0.4733 0.2445 0.8993 1
] | 2.713 | 0.003 | 0.5245 | 0.0058 |
MP | La3Sm(FeO3)4 | data_[La3Sm1Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5555]
_cell_length_b [7.9137]
_cell_length_c [5.6691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [La3Sm(FeO3)4]
_chemical_formula_sum '[La3 Sm1 Fe4 O12]'
_cell_volume [249.2363]
_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 1 0.0081 0.0000 0.0444 1
La La1 1 0.5082 0.5000 0.4582 1
La La2 1 0.9908 0.5000 0.9564 1
Sm Sm3 1 0.4904 0.0000 0.5536 1
Fe Fe4 2 0.5005 0.2485 0.0014 1
Fe Fe5 2 0.9997 0.2476 0.4993 1
O O6 2 0.2074 0.2043 0.7930 1
O O7 2 0.3001 0.2007 0.3007 1
O O8 2 0.7037 0.2911 0.7031 1
O O9 2 0.7980 0.2929 0.2017 1
O O10 1 0.0804 0.5000 0.5204 1
O O11 1 0.4179 0.5000 0.0223 1
O O12 1 0.5815 0.0000 0.9686 1
O O13 1 0.9038 0.0000 0.4779 1
] | 1.394 | 0.024 | 0.3787 | 0.0305 |
MP | CS3N | data_[C16S48N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.4162]
_cell_length_b [5.9849]
_cell_length_c [17.8108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CS3N]
_chemical_formula_sum '[C16 S48 N16]'
_cell_volume [2068.4531]
_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
[
C C0 8 0.0730 0.3575 0.1454 1
C C1 8 0.0976 0.2607 0.3540 1
S S2 8 0.0739 0.3615 0.6447 1
S S3 8 0.1015 0.0205 0.8573 1
S S4 8 0.1036 0.0761 0.9747 1
S S5 8 0.1807 0.3020 0.6966 1
S S6 8 0.2026 0.0352 0.0611 1
S S7 8 0.2114 0.2940 0.6030 1
N N8 8 0.0696 0.1615 0.1447 1
N N9 8 0.0964 0.4567 0.3502 1
] | 2.828 | 0.196 | 0.5343 | 0.1537 |
MP | Gd2As4O11 | data_[Gd8As16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2961]
_cell_length_b [5.3693]
_cell_length_c [16.4284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Gd2As4O11]
_chemical_formula_sum '[Gd8 As16 O44]'
_cell_volume [1077.1371]
_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
[
Gd Gd0 8 0.1034 0.2232 0.4692 1
As As1 8 0.0626 0.2864 0.8430 1
As As2 8 0.1773 0.3135 0.1188 1
O O3 8 0.0106 0.4218 0.5852 1
O O4 8 0.0694 0.0240 0.3388 1
O O5 8 0.0946 0.1132 0.0508 1
O O6 8 0.1893 0.4302 0.8642 1
O O7 8 0.2273 0.4701 0.5486 1
O O8 4 0.0000 0.4225 0.7500 1
] | 2.532 | 0.09 | 0.5085 | 0.0857 |
MP | Rb3P3O10 | data_[Rb6P6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7945]
_cell_length_b [7.8767]
_cell_length_c [10.3180]
_cell_angle_alpha [86.0047]
_cell_angle_beta [68.6512]
_cell_angle_gamma [83.8760]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb3P3O10]
_chemical_formula_sum '[Rb6 P6 O20]'
_cell_volume [586.3129]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2091 0.3790 0.6166 1
Rb Rb1 2 0.2564 0.9056 0.3454 1
Rb Rb2 2 0.2746 0.2370 0.0020 1
P P3 2 0.2073 0.7485 0.0041 1
P P4 2 0.2386 0.9181 0.7329 1
P P5 2 0.4983 0.3714 0.2558 1
O O6 2 0.0137 0.2909 0.4083 1
O O7 2 0.0519 0.6574 0.1043 1
O O8 2 0.1049 0.9475 0.6564 1
O O9 2 0.1254 0.8521 0.8910 1
O O10 2 0.3135 0.8623 0.0510 1
O O11 2 0.3461 0.2697 0.2550 1
O O12 2 0.3489 0.0626 0.7322 1
O O13 2 0.3532 0.6033 0.9021 1
O O14 2 0.3725 0.7465 0.6704 1
O O15 2 0.4575 0.5409 0.3224 1
] | 0.92 | 0.131 | 0.2999 | 0.114 |
MP | K2Mo2O15 | data_[K4Mo4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8999]
_cell_length_b [10.2006]
_cell_length_c [11.8794]
_cell_angle_alpha [96.5523]
_cell_angle_beta [99.5299]
_cell_angle_gamma [107.1849]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2Mo2O15]
_chemical_formula_sum '[K4 Mo4 O30]'
_cell_volume [775.8777]
_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 0.2809 0.7692 0.5438 1
K K1 2 0.3560 0.2406 0.0101 1
Mo Mo2 2 0.1023 0.7139 0.1819 1
Mo Mo3 2 0.1157 0.0539 0.3006 1
O O4 2 0.0055 0.1316 0.7907 1
O O5 2 0.0971 0.8925 0.6819 1
O O6 2 0.1033 0.3894 0.9306 1
O O7 2 0.1073 0.6432 0.3093 1
O O8 2 0.2208 0.9241 0.9614 1
O O9 2 0.2464 0.8242 0.9030 1
O O10 2 0.2565 0.1499 0.2104 1
O O11 2 0.2586 0.9714 0.4209 1
O O12 2 0.3017 0.1229 0.4555 1
O O13 2 0.3077 0.4588 0.4845 1
O O14 2 0.3513 0.5709 0.7631 1
O O15 2 0.3541 0.7058 0.1273 1
O O16 2 0.3682 0.8517 0.1647 1
O O17 2 0.3685 0.4534 0.7518 1
O O18 2 0.3938 0.4219 0.4089 1
] | 0.089 | 0.249 | 0.0589 | 0.1829 |
MP | Dy3NbO7 | data_[Dy6Nb2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3849]
_cell_length_b [7.5808]
_cell_length_c [8.2881]
_cell_angle_alpha [63.7518]
_cell_angle_beta [88.0784]
_cell_angle_gamma [88.9557]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Dy3NbO7]
_chemical_formula_sum '[Dy6 Nb2 O14]'
_cell_volume [303.2739]
_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
[
Dy Dy0 1 0.0415 0.9759 0.9864 1
Dy Dy1 1 0.4638 0.1034 0.2523 1
Dy Dy2 1 0.4904 0.3873 0.7271 1
Dy Dy3 1 0.5004 0.6079 0.2091 1
Dy Dy4 1 0.5552 0.9001 0.7447 1
Dy Dy5 1 0.9960 0.5037 0.9811 1
Nb Nb6 1 0.0091 0.7763 0.4669 1
Nb Nb7 1 0.9877 0.2632 0.5154 1
O O8 1 0.1643 0.5181 0.5426 1
O O9 1 0.1884 0.3483 0.2959 1
O O10 1 0.2439 0.1390 0.6983 1
O O11 1 0.2471 0.2566 0.9812 1
O O12 1 0.2515 0.8461 0.2403 1
O O13 1 0.2726 0.7319 0.9561 1
O O14 1 0.2770 0.8931 0.5308 1
O O15 1 0.6732 0.3679 0.1313 1
O O16 1 0.7110 0.4435 0.4626 1
O O17 1 0.7500 0.1497 0.7851 1
O O18 1 0.7734 0.8815 0.2706 1
O O19 1 0.7739 0.7548 0.9929 1
O O20 1 0.7834 0.6399 0.6992 1
O O21 1 0.8150 0.0505 0.4938 1
] | 2.834 | 0.068 | 0.5348 | 0.069 |
MP | PbO | data_[Pb4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.1476]
_cell_length_b [5.7284]
_cell_length_c [4.8168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [PbO]
_chemical_formula_sum '[Pb4 O4]'
_cell_volume [169.6282]
_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 0.2212 0.5180 0.7500 1
O O1 4 0.1321 0.5939 0.2500 1
] | 2.156 | 0.01 | 0.4719 | 0.0152 |
MP | CsSiBiS4 | data_[Cs4Si4Bi4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4975]
_cell_length_b [7.1273]
_cell_length_c [13.1058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsSiBiS4]
_chemical_formula_sum '[Cs4 Si4 Bi4 S16]'
_cell_volume [843.3135]
_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 0.4267 0.2393 0.1048 1
Si Si1 4 0.1760 0.7353 0.1534 1
Bi Bi2 4 0.0543 0.6527 0.8707 1
S S3 4 0.0565 0.2060 0.4416 1
S S4 4 0.2091 0.5090 0.7426 1
S S5 4 0.2138 0.5100 0.2642 1
S S6 4 0.3062 0.7313 0.0477 1
] | 2.483 | 0.0 | 0.504 | 0.0 |
MP | Li4Nb3V3(FeO8)2 | data_[Li8Nb6V6Fe4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5067]
_cell_length_b [6.1401]
_cell_length_c [9.8949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Nb3V3(FeO8)2]
_chemical_formula_sum '[Li8 Nb6 V6 Fe4 O32]'
_cell_volume [638.2907]
_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 0.1655 0.5000 0.3856 1
Li Li1 2 0.3319 0.0000 0.9010 1
Li Li2 2 0.4876 0.5000 0.4941 1
Li Li3 2 0.4927 0.5000 0.9990 1
Nb Nb4 4 0.0896 0.2531 0.7134 1
Nb Nb5 2 0.1695 0.0000 0.2143 1
V V6 4 0.4154 0.2484 0.2153 1
V V7 2 0.3269 0.5000 0.7097 1
Fe Fe8 2 0.1736 0.5000 0.0031 1
Fe Fe9 2 0.3483 0.0000 0.4798 1
O O10 4 0.0817 0.2348 0.1058 1
O O11 4 0.2354 0.2661 0.8357 1
O O12 4 0.2591 0.2172 0.3430 1
O O13 4 0.4242 0.2495 0.5973 1
O O14 2 0.0027 0.0000 0.8120 1
O O15 2 0.0044 0.0000 0.3161 1
O O16 2 0.0158 0.5000 0.8273 1
O O17 2 0.1583 0.5000 0.5957 1
O O18 2 0.1617 0.0000 0.5998 1
O O19 2 0.3279 0.0000 0.1020 1
O O20 2 0.3412 0.5000 0.1102 1
O O21 2 0.4814 0.0000 0.3371 1
] | 0.227 | 0.078 | 0.1186 | 0.0768 |
MP | Be2CdPt | data_[Be4Cd2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.9235]
_cell_length_b [10.1582]
_cell_length_c [14.3394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Be2CdPt]
_chemical_formula_sum '[Be4 Cd2 Pt2]'
_cell_volume [1299.8174]
_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
[
Be Be0 4 0.2304 0.5000 0.5000 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Pt Pt2 2 0.0000 0.5000 0.5000 1
] | 1.053 | 1.993 | 0.3243 | 0.6554 |
MP | Re3Se4O8F | data_[Re12Se16O32F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.4715]
_cell_length_b [15.0785]
_cell_length_c [9.4486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Re3Se4O8F]
_chemical_formula_sum '[Re12 Se16 O32 F4]'
_cell_volume [1498.8111]
_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
[
Re Re0 4 0.0580 0.9973 0.2537 1
Re Re1 4 0.1254 0.0773 0.0409 1
Re Re2 4 0.1680 0.8975 0.0721 1
Se Se3 4 0.0176 0.8365 0.1785 1
Se Se4 4 0.0216 0.1609 0.1965 1
Se Se5 4 0.1884 0.9888 0.8578 1
Se Se6 4 0.2086 0.5076 0.7196 1
O O7 4 0.0165 0.5454 0.1215 1
O O8 4 0.0185 0.4630 0.1204 1
O O9 4 0.1146 0.0115 0.4529 1
O O10 4 0.1273 0.7019 0.5079 1
O O11 4 0.1310 0.3035 0.5101 1
O O12 4 0.1642 0.6560 0.4259 1
O O13 4 0.1730 0.3480 0.4315 1
O O14 4 0.1988 0.3309 0.8735 1
F F15 4 0.2469 0.6740 0.9184 1
] | 0.061 | 1.142 | 0.044 | 0.4898 |
MP | Li3FeB4O9 | data_[Li6Fe2B8O18]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7133]
_cell_length_b [8.7153]
_cell_length_c [6.7872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3FeB4O9]
_chemical_formula_sum '[Li6 Fe2 B8 O18]'
_cell_volume [331.1964]
_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 0.2328 0.5633 0.1595 1
Li Li1 2 0.4230 0.2500 0.4909 1
Fe Fe2 2 0.2499 0.2500 0.8799 1
B B3 4 0.2738 0.5476 0.7212 1
B B4 2 0.0237 0.2500 0.2284 1
B B5 2 0.1304 0.7500 0.4674 1
O O6 4 0.1256 0.6069 0.8442 1
O O7 4 0.2867 0.6129 0.5392 1
O O8 4 0.4105 0.0809 0.7857 1
O O9 2 0.0784 0.7500 0.2484 1
O O10 2 0.0809 0.2500 0.4467 1
O O11 2 0.2428 0.2500 0.1527 1
] | 3.108 | 0.042 | 0.5566 | 0.0474 |
MP | Na2FeSn(PO4)3 | data_[Na8Fe4Sn4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
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 [P1]
_cell_length_a [8.8455]
_cell_length_b [8.9807]
_cell_length_c [15.3140]
_cell_angle_alpha [73.5151]
_cell_angle_beta [89.9661]
_cell_angle_gamma [60.5395]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2FeSn(PO4)3]
_chemical_formula_sum '[Na8 Fe4 Sn4 P12 O48]'
_cell_volume [1001.5162]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1885 0.2388 0.9434 1
Na Na1 1 0.2454 0.2510 0.6246 1
Na Na2 1 0.2499 0.4999 0.7509 1
Na Na3 1 0.4921 0.0046 0.4937 1
Na Na4 1 0.6886 0.2503 0.4383 1
Na Na5 1 0.6990 0.2387 0.8166 1
Na Na6 1 0.7544 0.2378 0.1245 1
Na Na7 1 0.7610 0.4963 0.2503 1
Fe Fe8 1 0.2698 0.4501 0.4199 1
Fe Fe9 1 0.4789 0.0428 0.8275 1
Fe Fe10 1 0.7789 0.4454 0.9279 1
Fe Fe11 1 0.9809 0.0516 0.3238 1
Sn Sn12 1 0.0354 0.9306 0.6779 1
Sn Sn13 1 0.2096 0.5777 0.0719 1
Sn Sn14 1 0.5318 0.9334 0.1789 1
Sn Sn15 1 0.7159 0.5703 0.5708 1
P P16 1 0.0207 0.2520 0.7709 1
P P17 1 0.0225 0.2499 0.4773 1
P P18 1 0.0818 0.2537 0.1263 1
P P19 1 0.4159 0.7459 0.3754 1
P P20 1 0.4809 0.7480 0.0211 1
P P21 1 0.4815 0.7484 0.7304 1
P P22 1 0.5178 0.2535 0.9789 1
P P23 1 0.5187 0.2515 0.2712 1
P P24 1 0.5820 0.2501 0.6251 1
P P25 1 0.9163 0.7481 0.8752 1
P P26 1 0.9768 0.7543 0.2297 1
P P27 1 0.9811 0.7501 0.5190 1
O O28 1 0.0146 0.7544 0.7902 1
O O29 1 0.0186 0.7422 0.9580 1
O O30 1 0.0341 0.0826 0.7561 1
O O31 1 0.0521 0.7534 0.6118 1
O O32 1 0.0559 0.7439 0.1409 1
O O33 1 0.0785 0.0805 0.5637 1
O O34 1 0.0963 0.5844 0.3127 1
O O35 1 0.0963 0.4227 0.1102 1
O O36 1 0.1277 0.5748 0.5063 1
O O37 1 0.1900 0.2624 0.4705 1
O O38 1 0.2023 0.2380 0.7817 1
O O39 1 0.2331 0.9162 0.3558 1
O O40 1 0.2649 0.0829 0.1380 1
O O41 1 0.3030 0.7535 0.7198 1
O O42 1 0.3118 0.7408 0.0304 1
O O43 1 0.3600 0.4205 0.9935 1
O O44 1 0.4071 0.4195 0.1855 1
O O45 1 0.4122 0.5699 0.3972 1
O O46 1 0.4292 0.9230 0.9400 1
O O47 1 0.4440 0.2632 0.3620 1
O O48 1 0.4517 0.2384 0.8890 1
O O49 1 0.4518 0.9246 0.7435 1
O O50 1 0.4770 0.2602 0.5413 1
O O51 1 0.4883 0.2386 0.7104 1
O O52 1 0.5149 0.7527 0.2916 1
O O53 1 0.5189 0.7451 0.4588 1
O O54 1 0.5406 0.0784 0.2576 1
O O55 1 0.5524 0.7552 0.1120 1
O O56 1 0.5557 0.7461 0.6380 1
O O57 1 0.5757 0.0825 0.0632 1
O O58 1 0.5979 0.4194 0.6112 1
O O59 1 0.6024 0.5758 0.8106 1
O O60 1 0.6303 0.5767 0.0059 1
O O61 1 0.6817 0.2713 0.9665 1
O O62 1 0.6996 0.2404 0.2817 1
O O63 1 0.7336 0.9234 0.8529 1
O O64 1 0.7672 0.0807 0.6397 1
O O65 1 0.7999 0.7564 0.2203 1
O O66 1 0.8064 0.7473 0.5298 1
O O67 1 0.8655 0.4191 0.4925 1
O O68 1 0.9057 0.5764 0.8929 1
O O69 1 0.9111 0.4197 0.6839 1
O O70 1 0.9285 0.9247 0.4395 1
O O71 1 0.9383 0.2699 0.8581 1
O O72 1 0.9485 0.9285 0.2440 1
O O73 1 0.9502 0.2367 0.3902 1
O O74 1 0.9737 0.2708 0.0403 1
O O75 1 0.9845 0.2379 0.2091 1
] | 2.299 | 0.013 | 0.4864 | 0.0188 |
MP | SrCrO3 | data_[Sr8Cr8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [9.2827]
_cell_length_b [9.5609]
_cell_length_c [5.5890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [SrCrO3]
_chemical_formula_sum '[Sr8 Cr8 O24]'
_cell_volume [496.0307]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 1.0000 1
Sr Sr1 4 0.2500 0.1688 0.5003 1
Cr Cr2 8 0.1123 0.3357 0.9945 1
O O3 8 0.0023 0.2498 0.7580 1
O O4 4 0.0000 0.0000 0.5073 1
O O5 4 0.2500 0.1824 0.0019 1
O O6 4 0.2500 0.4103 0.2275 1
O O7 4 0.2500 0.4143 0.7650 1
] | 0.829 | 0.07 | 0.282 | 0.0706 |
MP | BC24Br(NF2)6 | data_[B4C96Br4N24F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2274]
_cell_length_b [10.9935]
_cell_length_c [19.1776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BC24Br(NF2)6]
_chemical_formula_sum '[B4 C96 Br4 N24 F48]'
_cell_volume [2357.2090]
_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
[
B B0 4 0.4908 0.2237 0.7629 1
C C1 4 0.0335 0.5512 0.1774 1
C C2 4 0.0412 0.5832 0.2487 1
C C3 4 0.1212 0.0215 0.6510 1
C C4 4 0.1378 0.5438 0.2942 1
C C5 4 0.1470 0.0646 0.0501 1
C C6 4 0.1576 0.5251 0.6021 1
C C7 4 0.1953 0.6763 0.9054 1
C C8 4 0.2000 0.6618 0.9777 1
C C9 4 0.2171 0.0623 0.6959 1
C C10 4 0.2260 0.0284 0.7687 1
C C11 4 0.2489 0.1080 0.0204 1
C C12 4 0.2703 0.5698 0.6254 1
C C13 4 0.3013 0.6865 0.8735 1
C C14 4 0.3107 0.6489 0.0174 1
C C15 4 0.3111 0.6466 0.6846 1
C C16 4 0.3235 0.1332 0.6848 1
C C17 4 0.3254 0.6998 0.8008 1
C C18 4 0.3379 0.0781 0.8010 1
C C19 4 0.3620 0.0634 0.0433 1
C C20 4 0.3748 0.5261 0.5953 1
C C21 4 0.4147 0.6774 0.9143 1
C C22 4 0.4179 0.6544 0.9861 1
C C23 4 0.4785 0.5797 0.6353 1
C C24 4 0.4929 0.1880 0.6338 1
Br Br25 4 0.4498 0.0999 0.2887 1
N N26 4 0.2561 0.6752 0.7417 1
N N27 4 0.3766 0.1574 0.6264 1
N N28 4 0.3804 0.1504 0.7504 1
N N29 4 0.4059 0.0465 0.8594 1
N N30 4 0.4324 0.6590 0.6815 1
N N31 4 0.4471 0.7140 0.8021 1
F F32 4 0.0398 0.1119 0.0278 1
F F33 4 0.0473 0.1500 0.2276 1
F F34 4 0.0590 0.5671 0.6293 1
F F35 4 0.0620 0.0888 0.3646 1
F F36 4 0.0882 0.6841 0.8679 1
F F37 4 0.0992 0.6617 0.0105 1
F F38 4 0.1100 0.0544 0.5831 1
F F39 4 0.1437 0.5734 0.3627 1
F F40 4 0.2356 0.1937 0.9702 1
F F41 4 0.3117 0.6328 0.0871 1
F F42 4 0.4578 0.1111 0.0157 1
F F43 4 0.4783 0.1397 0.4739 1
] | 1.487 | 0.232 | 0.3919 | 0.1738 |
MP | Mn5Cu(Te2O5)6 | data_[Mn20Cu4Te48O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9423]
_cell_length_b [15.8375]
_cell_length_c [22.1487]
_cell_angle_alpha [91.7697]
_cell_angle_beta [90.8623]
_cell_angle_gamma [90.6032]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn5Cu(Te2O5)6]
_chemical_formula_sum '[Mn20 Cu4 Te48 O120]'
_cell_volume [3134.7423]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.2499 0.4164 0.4168 1
Mn Mn1 1 0.2499 0.2500 0.5000 1
Mn Mn2 1 0.2499 0.7501 0.2499 1
Mn Mn3 1 0.2499 0.2503 0.9999 1
Mn Mn4 1 0.2500 0.5833 0.3333 1
Mn Mn5 1 0.2500 0.9167 0.1667 1
Mn Mn6 1 0.2500 0.7489 0.7506 1
Mn Mn7 1 0.2500 0.4179 0.9161 1
Mn Mn8 1 0.2500 0.0832 0.0834 1
Mn Mn9 1 0.2501 0.9164 0.6668 1
Mn Mn10 1 0.2501 0.0834 0.5833 1
Mn Mn11 1 0.7498 0.5839 0.0831 1
Mn Mn12 1 0.7499 0.7500 0.5002 1
Mn Mn13 1 0.7499 0.2494 0.2503 1
Mn Mn14 1 0.7500 0.9172 0.4164 1
Mn Mn15 1 0.7500 0.4167 0.1664 1
Mn Mn16 1 0.7500 0.9162 0.9170 1
Mn Mn17 1 0.7501 0.5827 0.5836 1
Mn Mn18 1 0.7502 0.2505 0.7497 1
Mn Mn19 1 0.7503 0.0834 0.8334 1
Cu Cu20 1 0.2500 0.5833 0.8333 1
Cu Cu21 1 0.7495 0.4165 0.6666 1
Cu Cu22 1 0.7499 0.0833 0.3334 1
Cu Cu23 1 0.7503 0.7501 0.0001 1
Te Te24 1 0.0341 0.3892 0.7708 1
Te Te25 1 0.0353 0.1104 0.7269 1
Te Te26 1 0.0353 0.7772 0.3935 1
Te Te27 1 0.0355 0.0562 0.4380 1
Te Te28 1 0.0358 0.7230 0.1045 1
Te Te29 1 0.0365 0.4447 0.0596 1
Te Te30 1 0.0625 0.7309 0.6157 1
Te Te31 1 0.0632 0.0644 0.9489 1
Te Te32 1 0.0632 0.3977 0.2822 1
Te Te33 1 0.0662 0.4336 0.5503 1
Te Te34 1 0.0663 0.1003 0.2169 1
Te Te35 1 0.0707 0.7653 0.8838 1
Te Te36 1 0.4293 0.5767 0.6952 1
Te Te37 1 0.4338 0.2443 0.3609 1
Te Te38 1 0.4338 0.9109 0.0276 1
Te Te39 1 0.4367 0.5895 0.4741 1
Te Te40 1 0.4370 0.2563 0.1406 1
Te Te41 1 0.4375 0.9226 0.8075 1
Te Te42 1 0.4635 0.2355 0.8503 1
Te Te43 1 0.4642 0.2682 0.6498 1
Te Te44 1 0.4645 0.9348 0.3165 1
Te Te45 1 0.4646 0.9010 0.5175 1
Te Te46 1 0.4647 0.5678 0.1840 1
Te Te47 1 0.4660 0.6020 0.9835 1
Te Te48 1 0.5329 0.4359 0.8173 1
Te Te49 1 0.5341 0.7666 0.1500 1
Te Te50 1 0.5341 0.0998 0.4833 1
Te Te51 1 0.5377 0.4022 0.0173 1
Te Te52 1 0.5378 0.7354 0.3508 1
Te Te53 1 0.5379 0.0689 0.6843 1
Te Te54 1 0.5639 0.7553 0.6404 1
Te Te55 1 0.5641 0.0895 0.9729 1
Te Te56 1 0.5642 0.4226 0.3063 1
Te Te57 1 0.5678 0.0760 0.1942 1
Te Te58 1 0.5678 0.4094 0.5276 1
Te Te59 1 0.5690 0.7428 0.8614 1
Te Te60 1 0.9310 0.5990 0.7177 1
Te Te61 1 0.9322 0.2663 0.3846 1
Te Te62 1 0.9322 0.9330 0.0512 1
Te Te63 1 0.9357 0.5657 0.4494 1
Te Te64 1 0.9359 0.2326 0.1160 1
Te Te65 1 0.9362 0.8978 0.7829 1
Te Te66 1 0.9621 0.6107 0.2259 1
Te Te67 1 0.9621 0.9441 0.5596 1
Te Te68 1 0.9624 0.2776 0.8928 1
Te Te69 1 0.9659 0.8890 0.2723 1
Te Te70 1 0.9659 0.2223 0.6056 1
Te Te71 1 0.9671 0.5555 0.9370 1
O O72 1 0.0155 0.4064 0.8569 1
O O73 1 0.0167 0.7402 0.1905 1
O O74 1 0.0169 0.0737 0.5239 1
O O75 1 0.0202 0.7588 0.3075 1
O O76 1 0.0202 0.0920 0.6409 1
O O77 1 0.0246 0.4266 0.9732 1
O O78 1 0.0464 0.5154 0.7654 1
O O79 1 0.0521 0.3163 0.0654 1
O O80 1 0.0525 0.6491 0.3992 1
O O81 1 0.0527 0.9821 0.7329 1
O O82 1 0.0527 0.1843 0.4343 1
O O83 1 0.0528 0.8509 0.1010 1
O O84 1 0.1029 0.8116 0.6797 1
O O85 1 0.1032 0.4785 0.3462 1
O O86 1 0.1033 0.1452 0.0129 1
O O87 1 0.1047 0.3540 0.4861 1
O O88 1 0.1049 0.0207 0.1527 1
O O89 1 0.1161 0.6830 0.8212 1
O O90 1 0.1201 0.6387 0.6884 1
O O91 1 0.1215 0.3057 0.3555 1
O O92 1 0.1216 0.9723 0.0222 1
O O93 1 0.1261 0.5257 0.4771 1
O O94 1 0.1263 0.1926 0.1436 1
O O95 1 0.1271 0.8562 0.8096 1
O O96 1 0.1708 0.6129 0.2451 1
O O97 1 0.1709 0.9462 0.5786 1
O O98 1 0.1712 0.2798 0.9116 1
O O99 1 0.1739 0.2198 0.5878 1
O O100 1 0.1740 0.8864 0.2544 1
O O101 1 0.1746 0.5535 0.9152 1
O O102 1 0.3254 0.4642 0.8259 1
O O103 1 0.3260 0.7896 0.1576 1
O O104 1 0.3261 0.1229 0.4909 1
O O105 1 0.3289 0.3778 0.0096 1
O O106 1 0.3291 0.7107 0.3431 1
O O107 1 0.3292 0.0440 0.6764 1
O O108 1 0.3729 0.7059 0.6593 1
O O109 1 0.3738 0.0393 0.9904 1
O O110 1 0.3738 0.3725 0.3238 1
O O111 1 0.3784 0.1278 0.1777 1
O O112 1 0.3784 0.4613 0.5110 1
O O113 1 0.3799 0.7951 0.8447 1
O O114 1 0.3840 0.6327 0.7710 1
O O115 1 0.3953 0.3034 0.4354 1
O O116 1 0.3953 0.9700 0.1020 1
O O117 1 0.3968 0.5311 0.3989 1
O O118 1 0.3968 0.1979 0.0655 1
O O119 1 0.3972 0.8642 0.7324 1
O O120 1 0.4471 0.3157 0.5657 1
O O121 1 0.4472 0.9823 0.2324 1
O O122 1 0.4472 0.8501 0.6010 1
O O123 1 0.4474 0.5175 0.2675 1
O O124 1 0.4479 0.1848 0.9340 1
O O125 1 0.4537 0.6513 0.9013 1
O O126 1 0.4755 0.3446 0.8912 1
O O127 1 0.4798 0.6764 0.2250 1
O O128 1 0.4799 0.0095 0.5584 1
O O129 1 0.4830 0.1594 0.6097 1
O O130 1 0.4833 0.8260 0.2763 1
O O131 1 0.4846 0.4930 0.9434 1
O O132 1 0.5134 0.3269 0.7768 1
O O133 1 0.5185 0.9909 0.4429 1
O O134 1 0.5185 0.6576 0.1096 1
O O135 1 0.5261 0.1786 0.7243 1
O O136 1 0.5262 0.8447 0.3909 1
O O137 1 0.5268 0.5111 0.0580 1
O O138 1 0.5442 0.4853 0.7353 1
O O139 1 0.5454 0.1516 0.4016 1
O O140 1 0.5454 0.8183 0.0683 1
O O141 1 0.5541 0.6847 0.4347 1
O O142 1 0.5541 0.0182 0.7680 1
O O143 1 0.5543 0.3512 0.1013 1
O O144 1 0.6013 0.6974 0.5654 1
O O145 1 0.6020 0.3647 0.2314 1
O O146 1 0.6023 0.0315 0.8980 1
O O147 1 0.6143 0.4646 0.6041 1
O O148 1 0.6147 0.1312 0.2707 1
O O149 1 0.6174 0.7991 0.9373 1
O O150 1 0.6195 0.6287 0.6788 1
O O151 1 0.6234 0.9620 0.0099 1
O O152 1 0.6235 0.2951 0.3432 1
O O153 1 0.6264 0.5395 0.4933 1
O O154 1 0.6264 0.2060 0.1600 1
O O155 1 0.6278 0.8733 0.8267 1
O O156 1 0.6713 0.2114 0.8435 1
O O157 1 0.6723 0.2979 0.6585 1
O O158 1 0.6723 0.8770 0.5104 1
O O159 1 0.6725 0.5438 0.1771 1
O O160 1 0.6726 0.9645 0.3251 1
O O161 1 0.6742 0.6311 0.9929 1
O O162 1 0.8258 0.3865 0.7483 1
O O163 1 0.8273 0.0547 0.4153 1
O O164 1 0.8275 0.1117 0.7452 1
O O165 1 0.8277 0.7785 0.4118 1
O O166 1 0.8277 0.7212 0.0819 1
O O167 1 0.8286 0.4459 0.0779 1
O O168 1 0.8722 0.6889 0.6422 1
O O169 1 0.8736 0.3553 0.3092 1
O O170 1 0.8736 0.0219 0.9759 1
O O171 1 0.8765 0.4741 0.5221 1
O O172 1 0.8767 0.1408 0.1888 1
O O173 1 0.8805 0.8044 0.8545 1
O O174 1 0.8825 0.5166 0.6549 1
O O175 1 0.8853 0.1828 0.3223 1
O O176 1 0.8856 0.8495 0.9889 1
O O177 1 0.8977 0.3130 0.1796 1
O O178 1 0.8977 0.6463 0.5130 1
O O179 1 0.8985 0.9785 0.8465 1
O O180 1 0.9457 0.1485 0.8987 1
O O181 1 0.9458 0.8154 0.5653 1
O O182 1 0.9460 0.4820 0.2319 1
O O183 1 0.9546 0.3484 0.5985 1
O O184 1 0.9547 0.0151 0.2651 1
O O185 1 0.9559 0.6814 0.9313 1
O O186 1 0.9733 0.2597 0.8066 1
O O187 1 0.9738 0.5937 0.1395 1
O O188 1 0.9738 0.9272 0.4732 1
O O189 1 0.9814 0.9065 0.3584 1
O O190 1 0.9815 0.2397 0.6918 1
O O191 1 0.9867 0.5733 0.0231 1
] | 0.372 | 0.016 | 0.1681 | 0.0221 |
MP | Na6PbO5 | data_[Na24Pb4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.8143]
_cell_length_b [5.7854]
_cell_length_c [11.0613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na6PbO5]
_chemical_formula_sum '[Na24 Pb4 O20]'
_cell_volume [692.0434]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.3228 0.0609 1
Na Na1 8 0.2024 0.3671 0.2500 1
Na Na2 8 0.2199 0.0000 0.0000 1
Pb Pb3 4 0.0000 0.2054 0.7500 1
O O4 16 0.1394 0.3039 0.6138 1
O O5 4 0.0000 0.1667 0.2500 1
] | 1.012 | 0.0 | 0.317 | 0.0 |
MP | CsHoSiS4 | data_[Cs4Ho4Si4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ho 1.2300 1.7500 1.0410
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.3727]
_cell_length_b [6.7249]
_cell_length_c [17.8110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CsHoSiS4]
_chemical_formula_sum '[Cs4 Ho4 Si4 S16]'
_cell_volume [763.2989]
_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 0.0033 0.0081 0.0318 1
Ho Ho1 4 0.2081 0.5194 0.7282 1
Si Si2 4 0.2100 0.0178 0.3325 1
S S3 4 0.0555 0.5128 0.0962 1
S S4 4 0.0674 0.7494 0.8528 1
S S5 4 0.1022 0.2461 0.8440 1
S S6 4 0.1075 0.0733 0.2203 1
] | 2.911 | 0.0 | 0.5411 | 0.0 |
MP | Sm(ZnP)3 | data_[Sm2Zn6P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0337]
_cell_length_b [4.0337]
_cell_length_c [20.0095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sm(ZnP)3]
_chemical_formula_sum '[Sm2 Zn6 P6]'
_cell_volume [281.9518]
_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
[
Sm Sm0 2 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.3333 0.6667 0.1289 1
Zn Zn2 2 0.3333 0.6667 0.7500 1
P P3 4 0.3333 0.6667 0.5861 1
P P4 2 0.3333 0.6667 0.2500 1
] | 0.186 | 0.0 | 0.1026 | 0.0 |
MP | LiSnP2O7 | data_[Li4Sn4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2688]
_cell_length_b [8.4875]
_cell_length_c [14.0435]
_cell_angle_alpha [75.2178]
_cell_angle_beta [87.5403]
_cell_angle_gamma [88.5025]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiSnP2O7]
_chemical_formula_sum '[Li4 Sn4 P8 O28]'
_cell_volume [606.5932]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1982 0.6546 0.3356 1
Li Li1 2 0.2509 0.7174 0.8307 1
Sn Sn2 2 0.2245 0.0924 0.6453 1
Sn Sn3 2 0.2453 0.6097 0.1204 1
P P4 2 0.2566 0.2756 0.0438 1
P P5 2 0.2741 0.7870 0.5143 1
P P6 2 0.2880 0.9895 0.2102 1
P P7 2 0.2880 0.4939 0.6860 1
O O8 2 0.0182 0.0402 0.2442 1
O O9 2 0.0304 0.7005 0.9476 1
O O10 2 0.1094 0.8084 0.4232 1
O O11 2 0.1282 0.5680 0.7551 1
O O12 2 0.1805 0.3231 0.6825 1
O O13 2 0.1964 0.8990 0.5791 1
O O14 2 0.2303 0.6021 0.5717 1
O O15 2 0.3180 0.8107 0.2200 1
O O16 2 0.3226 0.0813 0.0968 1
O O17 2 0.3594 0.3019 0.9382 1
O O18 2 0.4072 0.3639 0.1063 1
O O19 2 0.4278 0.5028 0.3044 1
O O20 2 0.4453 0.2013 0.5231 1
O O21 2 0.4990 0.9511 0.7322 1
] | 1.6 | 0.048 | 0.4071 | 0.0526 |
MP | SrCa3V4O12 | data_[Sr1Ca3V4O12]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.3898]
_cell_length_b [7.8472]
_cell_length_c [5.4185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SrCa3V4O12]
_chemical_formula_sum '[Sr1 Ca3 V4 O12]'
_cell_volume [229.1744]
_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 0.5194 0.0000 0.5033 1
Ca Ca1 1 0.0292 0.0000 0.0015 1
Ca Ca2 1 0.4698 0.5000 0.4984 1
Ca Ca3 1 0.9723 0.5000 0.9969 1
V V4 2 0.5002 0.2526 0.9981 1
V V5 2 0.9990 0.2530 0.4998 1
O O6 2 0.2220 0.2874 0.2047 1
O O7 2 0.2781 0.2340 0.7063 1
O O8 2 0.7191 0.2796 0.2993 1
O O9 2 0.7841 0.2161 0.8024 1
O O10 1 0.0012 0.5000 0.5643 1
O O11 1 0.0045 0.0000 0.4358 1
O O12 1 0.4722 0.0000 0.0431 1
O O13 1 0.5264 0.5000 0.9356 1
] | 0.881 | 0.015 | 0.2924 | 0.021 |
MP | Li8Mn3Fe5(BO3)8 | data_[Li8Mn3Fe5B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2242]
_cell_length_b [5.2323]
_cell_length_c [20.7627]
_cell_angle_alpha [90.9996]
_cell_angle_beta [90.6950]
_cell_angle_gamma [119.8470]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8Mn3Fe5(BO3)8]
_chemical_formula_sum '[Li8 Mn3 Fe5 B8 O24]'
_cell_volume [492.0454]
_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 0.3211 0.3476 0.4163 1
Li Li1 1 0.3218 0.3480 0.9161 1
Li Li2 1 0.3472 0.3207 0.1664 1
Li Li3 1 0.3488 0.3230 0.6663 1
Li Li4 1 0.6508 0.6614 0.5412 1
Li Li5 1 0.6524 0.6643 0.0410 1
Li Li6 1 0.6629 0.6539 0.7919 1
Li Li7 1 0.6642 0.6513 0.2910 1
Mn Mn8 1 0.6772 0.9991 0.1831 1
Mn Mn9 1 0.9947 0.3268 0.5591 1
Mn Mn10 1 0.9982 0.6785 0.4329 1
Fe Fe11 1 0.0033 0.3296 0.0581 1
Fe Fe12 1 0.0060 0.6815 0.9333 1
Fe Fe13 1 0.3226 0.9951 0.8086 1
Fe Fe14 1 0.3289 0.0035 0.3081 1
Fe Fe15 1 0.6740 0.9903 0.6845 1
B B16 1 0.0030 0.6598 0.1873 1
B B17 1 0.0045 0.6613 0.6873 1
B B18 1 0.3310 0.9930 0.0616 1
B B19 1 0.3342 0.9942 0.5627 1
B B20 1 0.6586 0.0033 0.4364 1
B B21 1 0.6605 0.0022 0.9372 1
B B22 1 0.9935 0.3316 0.3119 1
B B23 1 0.9954 0.3325 0.8118 1
O O24 1 0.0271 0.4177 0.6679 1
O O25 1 0.0370 0.4240 0.1662 1
O O26 1 0.0655 0.7463 0.0420 1
O O27 1 0.0678 0.7533 0.5412 1
O O28 1 0.2521 0.9333 0.2028 1
O O29 1 0.2583 0.9329 0.7018 1
O O30 1 0.2682 0.3521 0.3183 1
O O31 1 0.2697 0.3519 0.8187 1
O O32 1 0.3513 0.2675 0.0680 1
O O33 1 0.3628 0.2707 0.5699 1
O O34 1 0.4153 0.0257 0.9173 1
O O35 1 0.4230 0.0374 0.4157 1
O O36 1 0.5753 0.9573 0.5786 1
O O37 1 0.5801 0.9691 0.0763 1
O O38 1 0.6249 0.7259 0.4440 1
O O39 1 0.6356 0.7276 0.9437 1
O O40 1 0.7251 0.6267 0.1941 1
O O41 1 0.7296 0.6384 0.6945 1
O O42 1 0.7469 0.0658 0.2922 1
O O43 1 0.7477 0.0703 0.7917 1
O O44 1 0.9284 0.2581 0.9519 1
O O45 1 0.9324 0.2522 0.4519 1
O O46 1 0.9687 0.5801 0.3264 1
O O47 1 0.9709 0.5821 0.8269 1
] | 3.059 | 0.003 | 0.5529 | 0.0058 |
MP | Ba(PO3)2 | data_[Ba4P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.5634]
_cell_length_b [8.5234]
_cell_length_c [13.6732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ba(PO3)2]
_chemical_formula_sum '[Ba4 P8 O24]'
_cell_volume [531.8292]
_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 0.0083 0.4488 0.1266 1
P P1 4 0.0332 0.1725 0.6534 1
P P2 4 0.0376 0.5300 0.3970 1
O O3 4 0.0015 0.6267 0.7415 1
O O4 4 0.0228 0.6205 0.3030 1
O O5 4 0.0324 0.8351 0.8810 1
O O6 4 0.0403 0.1150 0.0103 1
O O7 4 0.1368 0.8644 0.1152 1
O O8 4 0.1391 0.5441 0.9163 1
] | 5.278 | 0.002 | 0.6867 | 0.0042 |
MP | AgAuO3 | data_[Ag16Au16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.3039]
_cell_length_b [10.3039]
_cell_length_c [10.3039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [AgAuO3]
_chemical_formula_sum '[Ag16 Au16 O48]'
_cell_volume [1093.9547]
_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
[
Ag Ag0 16 0.1250 0.1250 0.6250 1
Au Au1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2163 1
] | 0.242 | 0.059 | 0.1242 | 0.0618 |
MP | CeSe2 | data_[Ce4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.0978]
_cell_length_b [4.0978]
_cell_length_c [26.8138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce4 Se8]'
_cell_volume [389.9322]
_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
[
Ce Ce0 2 0.3333 0.6667 0.7500 1
Ce Ce1 1 0.3333 0.6667 0.5000 1
Ce Ce2 1 0.6667 0.3333 0.0000 1
Se Se3 2 0.0000 0.0000 0.1868 1
Se Se4 2 0.0000 0.0000 0.3133 1
Se Se5 2 0.3333 0.6667 0.9367 1
Se Se6 2 0.6667 0.3333 0.5634 1
] | 0.185 | 0.278 | 0.1022 | 0.1978 |
MP | K2Mo3O10 | data_[K8Mo12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.3707]
_cell_length_b [8.1129]
_cell_length_c [9.1151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Mo3O10]
_chemical_formula_sum '[K8 Mo12 O40]'
_cell_volume [1050.3057]
_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 0.1844 0.4059 0.6562 1
Mo Mo1 8 0.1075 0.0771 0.0189 1
Mo Mo2 4 0.0000 0.2996 0.2500 1
O O3 8 0.0250 0.0886 0.4095 1
O O4 8 0.0553 0.4333 0.3858 1
O O5 8 0.1198 0.2399 0.1770 1
O O6 8 0.1369 0.1920 0.8715 1
O O7 8 0.2039 0.0521 0.5804 1
] | 3.353 | 0.0 | 0.5748 | 0.0 |
MP | SrP2(XeF6)3 | data_[Sr4P8Xe12F72]
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
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5943]
_cell_length_b [12.2596]
_cell_length_c [11.1836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrP2(XeF6)3]
_chemical_formula_sum '[Sr4 P8 Xe12 F72]'
_cell_volume [1706.5313]
_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 0.2154 0.5000 0.2259 1
P P1 4 0.2004 0.0000 0.0934 1
P P2 4 0.2500 0.2500 0.5000 1
Xe Xe3 8 0.0556 0.2628 0.8345 1
Xe Xe4 2 0.0000 0.0000 0.5000 1
Xe Xe5 2 0.0000 0.5000 0.5000 1
F F6 8 0.0773 0.3556 0.1365 1
F F7 8 0.1397 0.2695 0.5572 1
F F8 8 0.1811 0.1895 0.3848 1
F F9 8 0.1897 0.1738 0.8104 1
F F10 8 0.2019 0.1330 0.0905 1
F F11 8 0.2319 0.3699 0.4276 1
F F12 4 0.0406 0.5000 0.3264 1
F F13 4 0.0871 0.0000 0.6730 1
F F14 4 0.1028 0.0000 0.1716 1
F F15 4 0.1170 0.0000 0.9650 1
F F16 4 0.1974 0.5000 0.9911 1
F F17 4 0.2094 0.5000 0.7857 1
] | 2.625 | 0.0 | 0.5169 | 0.0 |
MP | Cs2PdC2 | data_[Cs2Pd1C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7373]
_cell_length_b [5.7373]
_cell_length_c [5.3172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs2PdC2]
_chemical_formula_sum '[Cs2 Pd1 C2]'
_cell_volume [151.5746]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.2734 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
C C2 2 0.0000 0.0000 0.3803 1
] | 1.751 | 0.066 | 0.4262 | 0.0675 |
MP | ScVO3 | data_[Sc4V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4028]
_cell_length_b [7.8171]
_cell_length_c [5.1090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScVO3]
_chemical_formula_sum '[Sc4 V4 O12]'
_cell_volume [215.7754]
_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
[
Sc Sc0 4 0.0613 0.7500 0.9811 1
V V1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1923 0.0754 0.1839 1
O O3 4 0.0745 0.2500 0.6452 1
] | 1.56 | 0.049 | 0.4018 | 0.0535 |
MP | Ba5Y3F19 | data_[Ba20Y12F76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4cm]
_cell_length_a [15.8235]
_cell_length_b [15.8235]
_cell_length_c [8.3684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [108]
_chemical_formula_structural [Ba5Y3F19]
_chemical_formula_sum '[Ba20 Y12 F76]'
_cell_volume [2095.3169]
_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 16 0.0626 0.2398 0.0064 1
Ba Ba1 4 0.0000 0.5000 0.1907 1
Y Y2 8 0.1678 0.3322 0.4968 1
Y Y3 4 0.0000 0.0000 0.1671 1
F F4 16 0.0744 0.2953 0.6831 1
F F5 16 0.0896 0.2529 0.3408 1
F F6 16 0.0916 0.1026 0.6432 1
F F7 8 0.0718 0.4282 0.4396 1
F F8 8 0.1049 0.3951 0.0476 1
F F9 8 0.2345 0.2655 0.0085 1
F F10 4 0.0000 0.0000 0.4142 1
] | 6.593 | 0.085 | 0.743 | 0.082 |
MP | K2AgC3(SN)3 | data_[K16Ag8C24S24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9686]
_cell_length_b [20.2705]
_cell_length_c [12.5321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2AgC3(SN)3]
_chemical_formula_sum '[K16 Ag8 C24 S24 N24]'
_cell_volume [2088.3907]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0310 0.5979 0.8902 1
K K1 4 0.2054 0.2355 0.9573 1
K K2 4 0.2984 0.7198 0.2886 1
K K3 4 0.4916 0.6074 0.6230 1
Ag Ag4 4 0.0172 0.0720 0.0999 1
Ag Ag5 4 0.4981 0.5482 0.1215 1
C C6 4 0.0514 0.1126 0.3769 1
C C7 4 0.0704 0.7277 0.4137 1
C C8 4 0.2199 0.0641 0.9538 1
C C9 4 0.3166 0.5481 0.2756 1
C C10 4 0.4586 0.2180 0.3610 1
C C11 4 0.4715 0.6279 0.8674 1
S S12 4 0.1098 0.6773 0.5319 1
S S13 4 0.1305 0.0551 0.3356 1
S S14 4 0.2266 0.0140 0.0603 1
S S15 4 0.2719 0.5022 0.1503 1
S S16 4 0.3555 0.5696 0.8683 1
S S17 4 0.4196 0.1601 0.2547 1
N N18 4 0.0017 0.6536 0.0890 1
N N19 4 0.0440 0.7360 0.8298 1
N N20 4 0.2159 0.1009 0.8786 1
N N21 4 0.3489 0.5815 0.3645 1
N N22 4 0.4491 0.1696 0.6378 1
N N23 4 0.4853 0.2399 0.9365 1
] | 3.2 | 0.066 | 0.5636 | 0.0675 |
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