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 | Ba2LaCl7 | data_[Ba16La8Cl56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.3183]
_cell_length_b [13.2026]
_cell_length_c [11.5666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2LaCl7]
_chemical_formula_sum '[Ba16 La8 Cl56]'
_cell_volume [2593.9097]
_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
[
Ba Ba0 8 0.0793 0.1813 0.0443 1
Ba Ba1 8 0.1189 0.4497 0.4639 1
La La2 8 0.1756 0.1618 0.6780 1
Cl Cl3 8 0.0604 0.0284 0.6678 1
Cl Cl4 8 0.0619 0.4150 0.1463 1
Cl Cl5 8 0.0713 0.2122 0.4188 1
Cl Cl6 8 0.0762 0.2999 0.7100 1
Cl Cl7 8 0.2068 0.3392 0.0603 1
Cl Cl8 8 0.2322 0.1812 0.3404 1
Cl Cl9 8 0.2362 0.0015 0.1099 1
] | 4.404 | 0.088 | 0.6415 | 0.0842 |
MP | Na6ZnS4 | data_[Na12Zn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.9813]
_cell_length_b [8.9813]
_cell_length_c [6.9418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na6ZnS4]
_chemical_formula_sum '[Na12 Zn2 S8]'
_cell_volume [484.9374]
_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 0.0626 0.5313 0.8659 1
Na Na1 6 0.1479 0.2959 0.5380 1
Zn Zn2 2 0.3333 0.6667 0.2486 1
S S3 6 0.1878 0.3755 0.1419 1
S S4 2 0.3333 0.6667 0.5934 1
] | 2.158 | 0.0 | 0.4721 | 0.0 |
MP | La6TaGa11O28 | data_[La12Ta2Ga22O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [17.7440]
_cell_length_b [8.3215]
_cell_length_c [10.3549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [La6TaGa11O28]
_chemical_formula_sum '[La12 Ta2 Ga22 O56]'
_cell_volume [1241.7944]
_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 0.2094 0.2109 0.2096 1
La La1 4 0.2151 0.2138 0.7149 1
La La2 2 0.0000 0.5703 0.5000 1
La La3 2 0.0000 0.5807 0.0000 1
Ta Ta4 2 0.0000 0.0000 0.5000 1
Ga Ga5 4 0.0008 0.2407 0.7563 1
Ga Ga6 4 0.1201 0.8794 0.8748 1
Ga Ga7 4 0.1205 0.8800 0.3659 1
Ga Ga8 4 0.1654 0.5012 0.4309 1
Ga Ga9 4 0.1679 0.4989 0.9329 1
Ga Ga10 2 0.0000 0.9999 0.0000 1
O O11 4 0.0375 0.8173 0.1575 1
O O12 4 0.0401 0.8197 0.6565 1
O O13 4 0.0700 0.1506 0.6863 1
O O14 4 0.0723 0.3820 0.4209 1
O O15 4 0.0727 0.1471 0.1930 1
O O16 4 0.0742 0.3853 0.9234 1
O O17 4 0.1101 0.0351 0.9901 1
O O18 4 0.1102 0.0300 0.4938 1
O O19 4 0.1543 0.6998 0.5030 1
O O20 4 0.1560 0.6969 0.0051 1
O O21 4 0.1658 0.4985 0.7549 1
O O22 4 0.1675 0.5016 0.2570 1
O O23 4 0.2269 0.9182 0.8783 1
O O24 4 0.2299 0.9179 0.3807 1
] | 3.445 | 0.002 | 0.5814 | 0.0042 |
MP | Cs4K3U3Si4O20F | data_[Cs16K12U12Si16O80F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
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 [Cmc2_1]
_cell_length_a [7.8918]
_cell_length_b [22.4749]
_cell_length_c [14.4878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs4K3U3Si4O20F]
_chemical_formula_sum '[Cs16 K12 U12 Si16 O80 F4]'
_cell_volume [2569.6361]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2453 0.2868 0.7168 1
Cs Cs1 8 0.2472 0.5381 0.3311 1
K K2 4 0.0000 0.0863 0.0621 1
K K3 4 0.0000 0.1675 0.4796 1
K K4 4 0.0000 0.3805 0.2685 1
U U5 4 0.0000 0.1260 0.7804 1
U U6 4 0.0000 0.3256 0.0048 1
U U7 4 0.0000 0.4262 0.5527 1
Si Si8 8 0.2000 0.3016 0.4459 1
Si Si9 8 0.2007 0.0548 0.5924 1
O O10 8 0.1933 0.3529 0.5266 1
O O11 8 0.1952 0.0723 0.7023 1
O O12 8 0.2026 0.3955 0.0288 1
O O13 8 0.2086 0.1751 0.8511 1
O O14 8 0.2099 0.2594 0.9830 1
O O15 8 0.2143 0.4887 0.5803 1
O O16 4 0.0000 0.0499 0.5528 1
O O17 4 0.0000 0.0682 0.8737 1
O O18 4 0.0000 0.1825 0.6853 1
O O19 4 0.0000 0.2837 0.4155 1
O O20 4 0.0000 0.3051 0.1299 1
O O21 4 0.0000 0.3447 0.8793 1
O O22 4 0.0000 0.4056 0.6776 1
O O23 4 0.0000 0.4462 0.4270 1
F F24 4 0.0000 0.1247 0.2711 1
] | 2.114 | 0.0 | 0.4675 | 0.0 |
MP | LiCa2Ag | data_[Li2Ca4Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.5323]
_cell_length_b [12.7747]
_cell_length_c [17.7170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiCa2Ag]
_chemical_formula_sum '[Li2 Ca4 Ag2]'
_cell_volume [2836.4237]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Ca Ca1 4 0.0000 0.2655 0.0000 1
Ag Ag2 2 0.0000 0.5000 0.0000 1
] | 0.649 | 1.44 | 0.2425 | 0.5557 |
MP | BaCoO2 | data_[Ba3Co3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.9143]
_cell_length_b [5.9143]
_cell_length_c [6.8939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [BaCoO2]
_chemical_formula_sum '[Ba3 Co3 O6]'
_cell_volume [208.8358]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.6533 0.1667 1
Co Co1 3 0.0000 0.5988 0.6667 1
O O2 6 0.1280 0.4308 0.8709 1
] | 0.397 | 0.0 | 0.1757 | 0.0 |
MP | Na2AgSbCl6 | data_[Na8Ag4Sb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6431]
_cell_length_b [10.6431]
_cell_length_c [10.6431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2AgSbCl6]
_chemical_formula_sum '[Na8 Ag4 Sb4 Cl24]'
_cell_volume [1205.6040]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Ag Ag1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2485 1
] | 1.582 | 0.141 | 0.4047 | 0.1204 |
MP | BaLi2SiO4 | data_[Ba6Li12Si6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [8.1834]
_cell_length_b [8.1834]
_cell_length_c [10.7635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [BaLi2SiO4]
_chemical_formula_sum '[Ba6 Li12 Si6 O24]'
_cell_volume [624.2392]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.4302 0.7264 1
Li Li1 6 0.0000 0.2253 0.0793 1
Li Li2 6 0.0000 0.2672 0.4408 1
Si Si3 4 0.3333 0.6667 0.4824 1
Si Si4 2 0.0000 0.0000 0.3117 1
O O5 12 0.2216 0.4463 0.5334 1
O O6 6 0.0000 0.1928 0.2651 1
O O7 4 0.3333 0.6667 0.3296 1
O O8 2 0.0000 0.0000 0.4693 1
] | 4.396 | 0.0 | 0.6411 | 0.0 |
MP | VOF3 | data_[V4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.4191]
_cell_length_b [6.3824]
_cell_length_c [10.7827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V4 O4 F12]'
_cell_volume [407.6502]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0914 0.4940 0.4979 1
V V1 2 0.6000 0.0233 0.5004 1
O O2 2 0.2523 0.3807 0.9407 1
O O3 2 0.5695 0.0920 0.1241 1
F F4 2 0.0755 0.3634 0.1336 1
F F5 2 0.2291 0.2566 0.5647 1
F F6 2 0.3372 0.0668 0.3699 1
F F7 2 0.7443 0.2603 0.5633 1
F F8 2 0.7633 0.1372 0.9388 1
F F9 2 0.8407 0.4398 0.3594 1
] | 3.891 | 0.025 | 0.611 | 0.0315 |
MP | LiMn3OF5 | data_[Li8Mn24O8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.2074]
_cell_length_b [10.1780]
_cell_length_c [10.1407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.3231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiMn3OF5]
_chemical_formula_sum '[Li8 Mn24 O8 F40]'
_cell_volume [1049.0628]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2583 0.2342 0.5294 1
Li Li1 4 0.2716 0.2515 0.0438 1
Mn Mn2 4 0.0237 0.2455 0.0203 1
Mn Mn3 4 0.2510 0.0062 0.7772 1
Mn Mn4 4 0.2575 0.4894 0.2166 1
Mn Mn5 4 0.4588 0.2420 0.9535 1
Mn Mn6 4 0.4899 0.9624 0.2486 1
Mn Mn7 4 0.4979 0.4536 0.2503 1
O O8 4 0.3518 0.1100 0.7402 1
O O9 4 0.3874 0.3511 0.2781 1
F F10 4 0.1054 0.3826 0.9480 1
F F11 4 0.1064 0.1089 0.2548 1
F F12 4 0.1084 0.1557 0.7077 1
F F13 4 0.1321 0.3470 0.5222 1
F F14 4 0.1369 0.3923 0.2493 1
F F15 4 0.1657 0.1186 0.0415 1
F F16 4 0.3425 0.6083 0.4529 1
F F17 4 0.3723 0.1501 0.4816 1
F F18 4 0.3853 0.8775 0.5521 1
F F19 4 0.3971 0.6233 0.2319 1
] | 1.805 | 0.082 | 0.4327 | 0.0798 |
MP | LiY9(Si3O13)2 | data_[Li1Y9Si6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.4548]
_cell_length_b [9.4548]
_cell_length_c [6.7819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [LiY9(Si3O13)2]
_chemical_formula_sum '[Li1 Y9 Si6 O26]'
_cell_volume [525.0337]
_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 0.3333 0.6667 0.0240 1
Y Y1 3 0.4311 0.0962 0.2494 1
Y Y2 3 0.4339 0.3359 0.7520 1
Y Y3 1 0.0000 0.0000 0.5027 1
Y Y4 1 0.0000 0.0000 0.9989 1
Y Y5 1 0.3333 0.6667 0.4992 1
Si Si6 3 0.0392 0.7317 0.2514 1
Si Si7 3 0.0697 0.3630 0.7511 1
O O8 3 0.0064 0.4226 0.5578 1
O O9 3 0.0658 0.2030 0.2503 1
O O10 3 0.1518 0.6481 0.2548 1
O O11 3 0.1698 0.0054 0.7510 1
O O12 3 0.1913 0.7316 0.7410 1
O O13 3 0.3218 0.2357 0.4424 1
O O14 3 0.3222 0.2397 0.0581 1
O O15 3 0.4216 0.0110 0.9352 1
O O16 1 0.6667 0.3333 0.2492 1
O O17 1 0.6667 0.3333 0.7427 1
] | 4.433 | 0.029 | 0.6431 | 0.0354 |
MP | La2CuS4 | data_[La8Cu4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7612]
_cell_length_b [7.5725]
_cell_length_c [10.8972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2CuS4]
_chemical_formula_sum '[La8 Cu4 S16]'
_cell_volume [620.0049]
_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 0.0596 0.2022 0.3611 1
La La1 4 0.4710 0.1263 0.1747 1
Cu Cu2 4 0.3221 0.6149 0.0050 1
S S3 4 0.1105 0.5549 0.4738 1
S S4 4 0.2074 0.0704 0.6259 1
S S5 4 0.2474 0.6045 0.7920 1
S S6 4 0.4452 0.2120 0.9126 1
] | 1.633 | 0.0 | 0.4114 | 0.0 |
MP | Na3B6PO13 | data_[Na12B24P4O52]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4539]
_cell_length_b [16.4234]
_cell_length_c [6.8799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na3B6PO13]
_chemical_formula_sum '[Na12 B24 P4 O52]'
_cell_volume [1068.2010]
_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 0.0603 0.1347 0.2577 1
Na Na1 4 0.0601 0.2500 0.7522 1
B B2 8 0.0638 0.5538 0.1948 1
B B3 8 0.1835 0.0515 0.6897 1
B B4 8 0.1904 0.6709 0.0359 1
P P5 4 0.1900 0.7500 0.6770 1
O O6 8 0.0587 0.0138 0.7474 1
O O7 8 0.0601 0.6259 0.1006 1
O O8 8 0.1804 0.1236 0.5942 1
O O9 8 0.1873 0.6722 0.8185 1
O O10 8 0.1895 0.5122 0.2340 1
O O11 4 0.0535 0.7500 0.5623 1
O O12 4 0.1699 0.2500 0.0707 1
O O13 4 0.1941 0.7500 0.1209 1
] | 4.956 | 0.0 | 0.6709 | 0.0 |
MP | La3MnFeS7 | data_[La6Mn2Fe2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.2579]
_cell_length_b [10.2579]
_cell_length_c [6.0396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3MnFeS7]
_chemical_formula_sum '[La6 Mn2 Fe2 S14]'
_cell_volume [550.3785]
_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 6 0.1405 0.7644 0.7408 1
Mn Mn1 2 0.0000 0.0000 0.0168 1
Fe Fe2 2 0.3333 0.6667 0.1556 1
S S3 6 0.0882 0.8540 0.2790 1
S S4 6 0.1007 0.5178 0.0141 1
S S5 2 0.3333 0.6667 0.5261 1
] | 0.054 | 0.046 | 0.04 | 0.0509 |
MP | Cl(OF)2 | data_[Cl8O16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0750]
_cell_length_b [13.1552]
_cell_length_c [5.0106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cl(OF)2]
_chemical_formula_sum '[Cl8 O16 F16]'
_cell_volume [663.4604]
_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
[
Cl Cl0 4 0.0000 0.2002 0.0000 1
Cl Cl1 4 0.2096 0.5000 0.5668 1
O O2 8 0.0865 0.2558 0.1788 1
O O3 8 0.1579 0.4070 0.6652 1
F F4 8 0.1182 0.1438 0.7718 1
F F5 4 0.1204 0.0000 0.2802 1
F F6 4 0.1410 0.5000 0.2205 1
] | 0.546 | 0.107 | 0.2172 | 0.0978 |
MP | KCuPdSe5 | data_[K2Cu2Pd2Se10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2791]
_cell_length_b [7.4072]
_cell_length_c [9.1041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KCuPdSe5]
_chemical_formula_sum '[K2 Cu2 Pd2 Se10]'
_cell_volume [412.0253]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2579 0.7500 0.0463 1
Cu Cu1 2 0.1183 0.7500 0.6083 1
Pd Pd2 2 0.5000 0.0000 0.5000 1
Se Se3 4 0.3181 0.0105 0.7164 1
Se Se4 2 0.0409 0.2500 0.6581 1
Se Se5 2 0.2687 0.2500 0.3648 1
Se Se6 2 0.2877 0.2500 0.1059 1
] | 0.92 | 0.0 | 0.2999 | 0.0 |
MP | Y2NCl3 | data_[Y8N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4777]
_cell_length_b [3.8494]
_cell_length_c [10.7864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y2NCl3]
_chemical_formula_sum '[Y8 N4 Cl12]'
_cell_volume [581.5642]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0838 0.5000 0.9557 1
Y Y1 4 0.1368 0.0000 0.2924 1
N N2 4 0.0762 0.5000 0.1574 1
Cl Cl3 4 0.0463 0.0000 0.7495 1
Cl Cl4 4 0.1669 0.5000 0.5133 1
Cl Cl5 4 0.2199 0.0000 0.1137 1
] | 2.058 | 0.0 | 0.4615 | 0.0 |
MP | K3Ta2S11 | data_[K24Ta16S88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [36.0758]
_cell_length_b [8.0662]
_cell_length_c [12.5463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Ta2S11]
_chemical_formula_sum '[K24 Ta16 S88]'
_cell_volume [3589.9976]
_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 8 0.0321 0.3240 0.5946 1
K K1 8 0.1171 0.2290 0.3291 1
K K2 8 0.2105 0.1502 0.7567 1
Ta Ta3 8 0.0834 0.3006 0.9281 1
Ta Ta4 8 0.1772 0.2846 0.0793 1
S S5 8 0.0387 0.0655 0.9307 1
S S6 8 0.0449 0.4898 0.3545 1
S S7 8 0.0515 0.1961 0.0750 1
S S8 8 0.1050 0.1774 0.7740 1
S S9 8 0.1204 0.4543 0.0927 1
S S10 8 0.1319 0.0524 0.0514 1
S S11 8 0.1398 0.3611 0.8575 1
S S12 8 0.1633 0.4152 0.5523 1
S S13 8 0.1831 0.0145 0.9970 1
S S14 8 0.2019 0.2589 0.2557 1
S S15 8 0.2336 0.3608 0.0037 1
] | 1.761 | 0.001 | 0.4274 | 0.0024 |
MP | TiSn9O20 | data_[Ti2Sn18O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5706]
_cell_length_b [6.8070]
_cell_length_c [7.5354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5854]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiSn9O20]
_chemical_formula_sum '[Ti2 Sn18 O40]'
_cell_volume [746.6182]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Sn Sn1 4 0.0986 0.5000 0.0983 1
Sn Sn2 4 0.1007 0.5000 0.5995 1
Sn Sn3 4 0.1978 0.0000 0.1987 1
Sn Sn4 4 0.1993 0.0000 0.7018 1
Sn Sn5 2 0.0000 0.0000 0.5000 1
O O6 8 0.1004 0.1941 0.5971 1
O O7 8 0.1998 0.3062 0.1981 1
O O8 4 0.0000 0.2988 0.0000 1
O O9 4 0.0384 0.5000 0.3443 1
O O10 4 0.0566 0.0000 0.2456 1
O O11 4 0.1323 0.0000 0.9436 1
O O12 4 0.1620 0.5000 0.8550 1
O O13 4 0.2399 0.5000 0.5451 1
] | 1.126 | 0.014 | 0.3369 | 0.0199 |
MP | Rb2SeO4 | data_[Rb8Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1574]
_cell_length_b [6.3222]
_cell_length_c [11.0561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2SeO4]
_chemical_formula_sum '[Rb8 Se4 O16]'
_cell_volume [570.1945]
_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 0.0007 0.2500 0.7045 1
Rb Rb1 4 0.1725 0.7500 0.9187 1
Se Se2 4 0.2249 0.7500 0.5827 1
O O3 8 0.2109 0.0328 0.1565 1
O O4 4 0.0205 0.7500 0.5739 1
O O5 4 0.1910 0.2500 0.9434 1
] | 3.656 | 0.0 | 0.5958 | 0.0 |
MP | Li5Si2NiO8 | data_[Li10Si4Ni2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.3143]
_cell_length_b [7.4221]
_cell_length_c [6.2861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2635]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Si2NiO8]
_chemical_formula_sum '[Li10 Si4 Ni2 O16]'
_cell_volume [341.2490]
_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 0.1878 0.9874 0.2584 1
Li Li1 2 0.0000 0.3298 0.5000 1
Li Li2 2 0.0000 0.6832 0.5000 1
Li Li3 2 0.0000 0.6922 0.0000 1
Si Si4 4 0.1769 0.9931 0.7458 1
Ni Ni5 2 0.0000 0.3206 0.0000 1
O O6 4 0.0302 0.8306 0.7510 1
O O7 4 0.0446 0.1813 0.7634 1
O O8 4 0.1907 0.4914 0.0342 1
O O9 4 0.1989 0.5033 0.4653 1
] | 1.131 | 0.045 | 0.3377 | 0.0501 |
MP | Al2O3 | data_[Al12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1144]
_cell_length_b [2.9137]
_cell_length_c [13.8423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al12 O18]'
_cell_volume [279.7263]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.1513 0.7500 0.3976 1
Al Al1 2 0.1739 0.7500 0.0278 1
Al Al2 2 0.1868 0.7500 0.7024 1
Al Al3 2 0.1976 0.2500 0.2127 1
Al Al4 2 0.4383 0.2500 0.8873 1
Al Al5 2 0.4667 0.2500 0.5877 1
O O6 2 0.0133 0.2500 0.4068 1
O O7 2 0.0410 0.2500 0.0776 1
O O8 2 0.0546 0.7500 0.2568 1
O O9 2 0.3051 0.2500 0.6702 1
O O10 2 0.3147 0.7500 0.8322 1
O O11 2 0.3330 0.7500 0.1603 1
O O12 2 0.3421 0.2500 0.0021 1
O O13 2 0.3539 0.7500 0.5044 1
O O14 2 0.3578 0.2500 0.3450 1
] | 4.978 | 0.09 | 0.672 | 0.0857 |
MP | Th(PRu)2 | data_[Th4P8Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5821]
_cell_length_b [4.1659]
_cell_length_c [10.5296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Th(PRu)2]
_chemical_formula_sum '[Th4 P8 Ru8]'
_cell_volume [332.5906]
_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 0.2332 0.7500 0.8313 1
P P1 4 0.0294 0.2500 0.6598 1
P P2 4 0.0952 0.2500 0.0302 1
Ru Ru3 4 0.1102 0.7500 0.5495 1
Ru Ru4 4 0.1326 0.7500 0.1322 1
] | 0.136 | 0.0 | 0.0813 | 0.0 |
MP | GdH12(ClO2)3 | data_[Gd2H24Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.9197]
_cell_length_b [6.5986]
_cell_length_c [12.1812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.4455]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [GdH12(ClO2)3]
_chemical_formula_sum '[Gd2 H24 Cl6 O12]'
_cell_volume [505.4005]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.0000 0.1533 0.2500 1
H H1 4 0.0321 0.4478 0.8849 1
H H2 4 0.1998 0.4749 0.1816 1
H H3 4 0.2401 0.0949 0.1297 1
H H4 4 0.3234 0.0849 0.7353 1
H H5 4 0.3714 0.3286 0.5334 1
H H6 4 0.4731 0.2482 0.4647 1
Cl Cl7 4 0.2010 0.1680 0.9427 1
Cl Cl8 2 0.5000 0.3658 0.7500 1
O O9 4 0.0563 0.4277 0.1458 1
O O10 4 0.2580 0.0508 0.2142 1
O O11 4 0.3365 0.2938 0.4428 1
] | 0.437 | 0.0 | 0.1875 | 0.0 |
MP | CaSO4 | data_[Ca3S3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_422]
_cell_length_a [7.0508]
_cell_length_b [7.0508]
_cell_length_c [6.3581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [181]
_chemical_formula_structural [CaSO4]
_chemical_formula_sum '[Ca3 S3 O12]'
_cell_volume [273.7355]
_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
[
Ca Ca0 3 0.0000 0.5000 0.8333 1
S S1 3 0.0000 0.5000 0.3333 1
O O2 12 0.1355 0.4467 0.1926 1
] | 5.694 | 0.013 | 0.7058 | 0.0188 |
MP | Rb4Zr3Se14 | data_[Rb16Zr12Se56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.0255]
_cell_length_b [8.8099]
_cell_length_c [14.5709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb4Zr3Se14]
_chemical_formula_sum '[Rb16 Zr12 Se56]'
_cell_volume [2745.7713]
_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 8 0.0681 0.2499 0.1494 1
Rb Rb1 8 0.1982 0.1772 0.6078 1
Zr Zr2 8 0.1677 0.2430 0.9141 1
Zr Zr3 4 0.0000 0.2386 0.7500 1
Se Se4 8 0.0363 0.1632 0.5969 1
Se Se5 8 0.0648 0.4039 0.9215 1
Se Se6 8 0.0817 0.0094 0.8671 1
Se Se7 8 0.0995 0.3564 0.7161 1
Se Se8 8 0.1460 0.4501 0.3906 1
Se Se9 8 0.1749 0.0232 0.3304 1
Se Se10 8 0.2194 0.2126 0.1043 1
] | 1.484 | 0.0 | 0.3914 | 0.0 |
MP | BaCN2 | data_[Ba3C3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3400]
_cell_length_b [4.3400]
_cell_length_c [15.4824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaCN2]
_chemical_formula_sum '[Ba3 C3 N6]'
_cell_volume [252.5467]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.0000 1
C C1 3 -0.0000 -0.0000 0.5000 1
N N2 6 0.0000 0.0000 0.4198 1
] | 2.851 | 0.0 | 0.5362 | 0.0 |
MP | K2(NbCl3)3 | data_[K8Nb12Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2864]
_cell_length_b [16.9137]
_cell_length_c [9.7813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2(NbCl3)3]
_chemical_formula_sum '[K8 Nb12 Cl36]'
_cell_volume [1539.8830]
_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 0.1096 0.3392 0.3273 1
Nb Nb1 8 0.1336 0.0870 0.1403 1
Nb Nb2 4 0.1195 0.0000 0.8724 1
Cl Cl3 8 0.0176 0.1026 0.3141 1
Cl Cl4 8 0.1955 0.3035 0.6776 1
Cl Cl5 8 0.2020 0.3967 0.9844 1
Cl Cl6 4 0.0000 0.2058 0.0000 1
Cl Cl7 4 0.1830 0.5000 0.6706 1
Cl Cl8 4 0.2306 0.5000 0.2852 1
] | 1.087 | 0.0 | 0.3303 | 0.0 |
MP | LaAlO3 | data_[La4Al4O12]
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 [I4/mcm]
_cell_length_a [5.3883]
_cell_length_b [5.3883]
_cell_length_c [7.6796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [LaAlO3]
_chemical_formula_sum '[La4 Al4 O12]'
_cell_volume [222.9689]
_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 0.5000 0.2500 1
Al Al1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2210 0.2790 0.0000 1
O O3 4 0.0000 0.0000 0.2500 1
] | 3.519 | 0.0 | 0.5865 | 0.0 |
MP | ScN | data_[Sc4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.8956]
_cell_length_b [4.8956]
_cell_length_c [4.8956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ScN]
_chemical_formula_sum '[Sc4 N4]'
_cell_volume [117.3331]
_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 0.0000 0.0000 0.0000 1
N N1 4 0.2500 0.2500 0.7500 1
] | 2.415 | 0.303 | 0.4976 | 0.2102 |
MP | Re2Cl5O4 | data_[Re4Cl10O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7251]
_cell_length_b [9.0538]
_cell_length_c [11.3920]
_cell_angle_alpha [67.6344]
_cell_angle_beta [81.6329]
_cell_angle_gamma [80.3650]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Re2Cl5O4]
_chemical_formula_sum '[Re4 Cl10 O8]'
_cell_volume [536.1940]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 2 0.2142 0.4009 0.3516 1
Re Re1 2 0.3530 0.8949 0.8096 1
Cl Cl2 2 0.0453 0.6273 0.2131 1
Cl Cl3 2 0.2289 0.9305 0.6173 1
Cl Cl4 2 0.2513 0.6372 0.8837 1
Cl Cl5 2 0.3938 0.1943 0.0317 1
Cl Cl6 2 0.4241 0.8971 0.2956 1
O O7 2 0.0213 0.3325 0.4863 1
O O8 2 0.1169 0.9877 0.8728 1
O O9 2 0.2927 0.2521 0.2857 1
O O10 2 0.4667 0.4388 0.3950 1
] | 0.622 | 0.001 | 0.2361 | 0.0024 |
MP | Ge2N2O | data_[Ge8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.3868]
_cell_length_b [9.7575]
_cell_length_c [5.3583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ge2N2O]
_chemical_formula_sum '[Ge8 N8 O4]'
_cell_volume [267.2037]
_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
[
Ge Ge0 4 0.4140 0.0820 0.0017 1
Ge Ge1 4 0.4220 0.2446 0.5053 1
N N2 4 0.0616 0.2744 0.3705 1
N N3 4 0.4930 0.9202 0.8633 1
O O4 4 0.0677 0.1174 0.8843 1
] | 2.319 | 0.071 | 0.4883 | 0.0714 |
MP | LiFe2OF3 | data_[Li4Fe8O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0391]
_cell_length_b [6.3618]
_cell_length_c [6.0872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiFe2OF3]
_chemical_formula_sum '[Li4 Fe8 O4 F12]'
_cell_volume [329.9071]
_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 0.0000 0.5000 0.0000 1
Li Li1 2 0.0000 0.5000 0.5000 1
Fe Fe2 4 0.1058 0.0000 0.4411 1
Fe Fe3 4 0.2500 0.2500 0.0000 1
O O4 4 0.2443 0.5000 0.1945 1
F F5 8 0.0055 0.2731 0.2572 1
F F6 4 0.2483 0.0000 0.2617 1
] | 0.518 | 0.196 | 0.2099 | 0.1537 |
MP | Fe2PO5 | data_[Fe8P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.6827]
_cell_length_b [7.7044]
_cell_length_c [7.3279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe2PO5]
_chemical_formula_sum '[Fe8 P4 O20]'
_cell_volume [371.0418]
_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
[
Fe Fe0 4 0.0000 0.5000 0.0000 1
Fe Fe1 4 0.2500 0.2500 0.0000 1
P P2 4 0.0000 0.1272 0.2500 1
O O3 8 0.0374 0.2458 0.1029 1
O O4 8 0.1879 0.0078 0.3722 1
O O5 4 0.0000 0.3920 0.7500 1
] | 1.134 | 0.011 | 0.3382 | 0.0164 |
MP | Mn(PO3)4 | data_[Mn4P16O48]
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 [9.7302]
_cell_length_b [13.3856]
_cell_length_c [7.6732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn(PO3)4]
_chemical_formula_sum '[Mn4 P16 O48]'
_cell_volume [970.1187]
_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 0.1317 0.7500 1
P P1 8 0.0864 0.3378 0.6200 1
P P2 8 0.1225 0.0829 0.1690 1
O O3 8 0.0281 0.3583 0.4301 1
O O4 8 0.1084 0.0302 0.6644 1
O O5 8 0.1161 0.2279 0.6866 1
O O6 8 0.1261 0.1320 0.9918 1
O O7 8 0.2409 0.3895 0.6858 1
O O8 4 0.0000 0.1309 0.2500 1
O O9 4 0.0000 0.3900 0.7500 1
] | 0.576 | 0.044 | 0.2248 | 0.0492 |
MP | MgWO4 | data_[Mg2W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.7425]
_cell_length_b [5.7515]
_cell_length_c [5.0443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [MgWO4]
_chemical_formula_sum '[Mg2 W2 O8]'
_cell_volume [137.5595]
_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 0.5000 0.3346 0.2500 1
W W1 2 0.0000 0.1752 0.7500 1
O O2 4 0.2161 0.1092 0.4332 1
O O3 4 0.2592 0.3756 0.8996 1
] | 3.677 | 0.0 | 0.5972 | 0.0 |
MP | Al(CN)3 | data_[Al3C9N9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.3858]
_cell_length_b [7.3858]
_cell_length_c [9.0551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Al(CN)3]
_chemical_formula_sum '[Al3 C9 N9]'
_cell_volume [427.7843]
_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
[
Al Al0 3 0.0000 0.0000 0.9954 1
C C1 9 0.2013 0.4026 0.7968 1
N N2 9 0.0797 0.5398 0.5381 1
] | 5.111 | 0.341 | 0.6786 | 0.2283 |
MP | Na2ZrPCO10 | data_[Na8Zr4P4C4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6043]
_cell_length_b [6.6958]
_cell_length_c [11.5580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2ZrPCO10]
_chemical_formula_sum '[Na8 Zr4 P4 C4 O40]'
_cell_volume [853.4703]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0298 0.2490 0.3212 1
Zr Zr1 4 0.1772 0.0000 0.1326 1
P P2 4 0.2491 0.0000 0.8724 1
C C3 4 0.2045 0.5000 0.6019 1
O O4 8 0.1865 0.3122 0.1424 1
O O5 4 0.0128 0.0000 0.9420 1
O O6 4 0.0383 0.5000 0.8355 1
O O7 4 0.0542 0.0000 0.5142 1
O O8 4 0.1141 0.0000 0.7752 1
O O9 4 0.1494 0.5000 0.6743 1
O O10 4 0.1513 0.5000 0.4778 1
O O11 4 0.1746 0.0000 0.3250 1
O O12 4 0.2326 0.5000 0.9820 1
] | 0.329 | 0.463 | 0.1544 | 0.2811 |
MP | Ba5SrLa2Fe4O15 | data_[Ba20Sr4La8Fe16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.9674]
_cell_length_b [20.6967]
_cell_length_c [7.1637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1529]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba5SrLa2Fe4O15]
_chemical_formula_sum '[Ba20 Sr4 La8 Fe16 O60]'
_cell_volume [1774.3383]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0009 1
Ba Ba1 4 0.0005 0.1743 0.6653 1
Ba Ba2 4 0.0013 0.3318 0.9803 1
Ba Ba3 4 0.2402 0.4112 0.6665 1
Ba Ba4 4 0.2589 0.0881 0.1633 1
Sr Sr5 4 0.2823 0.2391 0.8348 1
La La6 4 0.2187 0.2603 0.3346 1
La La7 4 0.4997 0.0212 0.8375 1
Fe Fe8 4 0.2321 0.4113 0.1650 1
Fe Fe9 4 0.2685 0.0899 0.6631 1
Fe Fe10 4 0.4981 0.1672 0.0256 1
Fe Fe11 4 0.4985 0.3210 0.6654 1
O O12 4 0.0038 0.2498 0.3433 1
O O13 4 0.1212 0.2935 0.6657 1
O O14 4 0.1262 0.3768 0.3435 1
O O15 4 0.1319 0.1967 0.0367 1
O O16 4 0.1354 0.4685 0.0312 1
O O17 4 0.1452 0.0482 0.7658 1
O O18 4 0.2290 0.1641 0.5222 1
O O19 4 0.2704 0.3356 0.0364 1
O O20 4 0.3558 0.4530 0.2668 1
O O21 4 0.3639 0.0319 0.5308 1
O O22 4 0.3673 0.3035 0.5226 1
O O23 4 0.3761 0.1217 0.8432 1
O O24 4 0.3769 0.2069 0.1768 1
O O25 4 0.4987 0.4040 0.7667 1
O O26 4 0.4996 0.0829 0.1697 1
] | 2.431 | 0.0 | 0.4991 | 0.0 |
MP | LiMn3(PO4)3 | data_[Li4Mn12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.7689]
_cell_length_b [12.1172]
_cell_length_c [10.9105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiMn3(PO4)3]
_chemical_formula_sum '[Li4 Mn12 P12 O48]'
_cell_volume [890.0741]
_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 0.0007 0.5002 0.2509 1
Li Li1 2 0.2489 0.4896 0.7493 1
Mn Mn2 2 0.0737 0.3398 0.9773 1
Mn Mn3 2 0.0794 0.1580 0.4746 1
Mn Mn4 2 0.2559 0.7304 0.2510 1
Mn Mn5 2 0.2581 0.7760 0.7506 1
Mn Mn6 2 0.4187 0.1597 0.0265 1
Mn Mn7 2 0.4229 0.3379 0.5241 1
P P8 2 0.1054 0.8914 0.4880 1
P P9 2 0.1105 0.6077 0.9864 1
P P10 2 0.2499 0.2900 0.2519 1
P P11 2 0.2500 0.2098 0.7518 1
P P12 2 0.3819 0.6071 0.5142 1
P P13 2 0.3868 0.8920 0.0126 1
O O14 2 0.0448 0.0030 0.4243 1
O O15 2 0.0719 0.4934 0.9214 1
O O16 2 0.0848 0.1813 0.0296 1
O O17 2 0.0866 0.2157 0.3004 1
O O18 2 0.0868 0.3151 0.5275 1
O O19 2 0.0893 0.2876 0.7990 1
O O20 2 0.1377 0.3697 0.1559 1
O O21 2 0.1393 0.1306 0.6552 1
O O22 2 0.1716 0.9053 0.6249 1
O O23 2 0.1740 0.5968 0.1237 1
O O24 2 0.2381 0.8339 0.0915 1
O O25 2 0.2388 0.6647 0.5977 1
O O26 2 0.2641 0.6640 0.9102 1
O O27 2 0.2644 0.8356 0.4165 1
O O28 2 0.2918 0.5990 0.3815 1
O O29 2 0.2935 0.9035 0.8806 1
O O30 2 0.3548 0.1328 0.8512 1
O O31 2 0.3573 0.3675 0.3507 1
O O32 2 0.4137 0.2836 0.7012 1
O O33 2 0.4154 0.2193 0.2003 1
O O34 2 0.4171 0.3189 0.9787 1
O O35 2 0.4190 0.1773 0.4768 1
O O36 2 0.4232 0.4923 0.5778 1
O O37 2 0.4496 0.0040 0.0744 1
] | 0.262 | 0.026 | 0.1315 | 0.0325 |
MP | CsFeCoF6 | data_[Cs4Fe4Co4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3896]
_cell_length_b [7.5354]
_cell_length_c [10.5704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsFeCoF6]
_chemical_formula_sum '[Cs4 Fe4 Co4 F24]'
_cell_volume [588.6039]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2500 0.3771 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
Co Co2 4 0.2500 0.2500 0.7500 1
F F3 16 0.1901 0.0498 0.8791 1
F F4 4 0.0000 0.2500 0.0668 1
F F5 4 0.0000 0.2500 0.6777 1
] | 1.828 | 0.0 | 0.4355 | 0.0 |
MP | TbCuPbSe3 | data_[Tb4Cu4Pb4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6791]
_cell_length_b [4.0697]
_cell_length_c [13.6401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbCuPbSe3]
_chemical_formula_sum '[Tb4 Cu4 Pb4 Se12]'
_cell_volume [592.8033]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0137 0.7500 0.7583 1
Cu Cu1 4 0.2418 0.7500 0.2806 1
Pb Pb2 4 0.2249 0.2500 0.4959 1
Se Se3 4 0.0516 0.7500 0.3856 1
Se Se4 4 0.0833 0.2500 0.8957 1
Se Se5 4 0.2398 0.2500 0.1716 1
] | 1.23 | 0.0 | 0.3538 | 0.0 |
MP | Rb6Co2O7 | data_[Rb12Co4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9147]
_cell_length_b [9.5421]
_cell_length_c [11.7085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb6Co2O7]
_chemical_formula_sum '[Rb12 Co4 O14]'
_cell_volume [638.1895]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0474 0.1465 0.4191 1
Rb Rb1 4 0.2002 0.5295 0.4481 1
Rb Rb2 4 0.4095 0.2091 0.2840 1
Co Co3 4 0.3208 0.6393 0.8702 1
O O4 4 0.0564 0.6669 0.8644 1
O O5 4 0.2520 0.5904 0.7024 1
O O6 4 0.4971 0.2062 0.0708 1
O O7 2 0.5000 0.0000 0.5000 1
] | 1.153 | 0.0 | 0.3414 | 0.0 |
MP | Li4TiV5O12 | data_[Li8Ti2V10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.2093]
_cell_length_b [8.8836]
_cell_length_c [10.2484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4TiV5O12]
_chemical_formula_sum '[Li8 Ti2 V10 O24]'
_cell_volume [474.1721]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1070 0.2473 0.7504 1
Ti Ti1 2 0.0000 0.0000 0.0000 1
V V2 4 0.0000 0.1573 0.5000 1
V V3 4 0.0000 0.3378 0.0000 1
V V4 2 0.0000 0.5000 0.5000 1
O O5 8 0.1574 0.1681 0.1068 1
O O6 8 0.1642 0.3265 0.3939 1
O O7 4 0.1681 0.0000 0.3957 1
O O8 4 0.1809 0.5000 0.1009 1
] | 0.251 | 0.112 | 0.1275 | 0.1012 |
MP | NaLaS2 | data_[Na4La4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.8000]
_cell_length_b [5.8000]
_cell_length_c [12.2694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NaLaS2]
_chemical_formula_sum '[Na4 La4 S8]'
_cell_volume [412.7389]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
La La1 4 0.0000 0.0000 0.5000 1
S S2 8 0.0000 0.0000 0.2650 1
] | 2.191 | 0.0 | 0.4755 | 0.0 |
MP | UPbO4 | data_[U4Pb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.6583]
_cell_length_b [8.0412]
_cell_length_c [8.2909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [UPbO4]
_chemical_formula_sum '[U4 Pb4 O16]'
_cell_volume [377.2345]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.0000 1
Pb Pb1 4 0.4953 0.7036 0.2500 1
O O2 8 0.2973 0.5853 0.5785 1
O O3 4 0.1322 0.5381 0.2500 1
O O4 4 0.1539 0.2500 0.0000 1
] | 1.51 | 0.0 | 0.395 | 0.0 |
MP | XeNO2F5 | data_[Xe4N4O8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Xe 2.6000 2.16 0.6200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8404]
_cell_length_b [5.7464]
_cell_length_c [15.0455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5908]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [XeNO2F5]
_chemical_formula_sum '[Xe4 N4 O8 F20]'
_cell_volume [566.7786]
_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
[
Xe Xe0 4 0.3293 0.6318 0.6489 1
N N1 4 0.1503 0.5042 0.9049 1
O O2 4 0.1283 0.6785 0.8726 1
O O3 4 0.1837 0.0886 0.0697 1
F F4 4 0.0663 0.7075 0.6939 1
F F5 4 0.1568 0.5862 0.0665 1
F F6 4 0.3427 0.0790 0.2684 1
F F7 4 0.4068 0.5716 0.3215 1
F F8 4 0.4775 0.7352 0.5531 1
] | 2.092 | 0.214 | 0.4651 | 0.1639 |
MP | Li5Cu(PO4)2 | data_[Li10Cu2P4O16]
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 [P1]
_cell_length_a [5.3308]
_cell_length_b [6.2119]
_cell_length_c [9.9526]
_cell_angle_alpha [90.0546]
_cell_angle_beta [90.0932]
_cell_angle_gamma [90.1129]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Cu(PO4)2]
_chemical_formula_sum '[Li10 Cu2 P4 O16]'
_cell_volume [329.5696]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1554 0.0005 0.7458 1
Li Li1 1 0.1561 0.0001 0.2448 1
Li Li2 1 0.3261 0.2501 0.4951 1
Li Li3 1 0.3267 0.7516 0.4960 1
Li Li4 1 0.3282 0.7532 0.9962 1
Li Li5 1 0.6724 0.2530 0.7448 1
Li Li6 1 0.6726 0.7473 0.7452 1
Li Li7 1 0.6733 0.7462 0.2451 1
Li Li8 1 0.6748 0.2536 0.2455 1
Li Li9 1 0.8454 0.4995 0.9950 1
Cu Cu10 1 0.3340 0.2425 0.9985 1
Cu Cu11 1 0.8268 0.5001 0.4971 1
P P12 1 0.1754 0.5030 0.7491 1
P P13 1 0.1773 0.5019 0.2495 1
P P14 1 0.8246 0.9959 0.9994 1
P P15 1 0.8263 0.9999 0.4998 1
O O16 1 0.0995 0.9856 0.9462 1
O O17 1 0.1022 0.0001 0.4496 1
O O18 1 0.1785 0.5096 0.9057 1
O O19 1 0.1905 0.5039 0.4060 1
O O20 1 0.3099 0.2964 0.6968 1
O O21 1 0.3115 0.7081 0.6950 1
O O22 1 0.3142 0.7065 0.1953 1
O O23 1 0.3149 0.2911 0.2044 1
O O24 1 0.6815 0.7929 0.9474 1
O O25 1 0.6821 0.7984 0.4444 1
O O26 1 0.6826 0.2014 0.4450 1
O O27 1 0.7032 0.2070 0.9435 1
O O28 1 0.8189 1.0000 0.6562 1
O O29 1 0.8205 0.9999 0.1560 1
O O30 1 0.8933 0.5010 0.7057 1
O O31 1 0.9011 0.4999 0.1986 1
] | 2.147 | 0.032 | 0.4709 | 0.0383 |
MP | YBr3 | data_[Y2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [10.6731]
_cell_length_b [10.6731]
_cell_length_c [3.7521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [YBr3]
_chemical_formula_sum '[Y2 Br6]'
_cell_volume [370.1588]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.3333 0.6667 0.7500 1
Br Br1 6 0.2183 0.4366 0.2500 1
] | 2.945 | 0.087 | 0.5438 | 0.0835 |
MP | Tm2Mo4O15 | data_[Tm4Mo8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
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 [6.8634]
_cell_length_b [9.6481]
_cell_length_c [10.6352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tm2Mo4O15]
_chemical_formula_sum '[Tm4 Mo8 O30]'
_cell_volume [679.9568]
_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
[
Tm Tm0 4 0.2897 0.5230 0.2242 1
Mo Mo1 4 0.1215 0.5960 0.6568 1
Mo Mo2 4 0.4187 0.2430 0.4892 1
O O3 4 0.0499 0.5273 0.7934 1
O O4 4 0.1146 0.7203 0.1481 1
O O5 4 0.2559 0.1343 0.8809 1
O O6 4 0.2787 0.1497 0.5823 1
O O7 4 0.3818 0.5554 0.6843 1
O O8 4 0.3831 0.6657 0.3977 1
O O9 4 0.4750 0.6256 0.1041 1
O O10 2 0.0000 0.0000 0.0000 1
] | 3.296 | 0.0 | 0.5707 | 0.0 |
MP | PrAsO4 | data_[Pr4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.4189]
_cell_length_b [7.4189]
_cell_length_c [6.5612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [PrAsO4]
_chemical_formula_sum '[Pr4 As4 O16]'
_cell_volume [361.1305]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.0000 0.0000 1
As As1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1782 0.3312 1
] | 3.712 | 0.007 | 0.5995 | 0.0115 |
MP | BiOF | data_[Bi6O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0013]
_cell_length_b [4.0013]
_cell_length_c [20.4745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BiOF]
_chemical_formula_sum '[Bi6 O6 F6]'
_cell_volume [283.8825]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 6 0.0000 0.0000 0.2391 1
O O1 6 0.0000 0.0000 0.1281 1
F F2 6 0.0000 0.0000 0.3776 1
] | 2.965 | 0.022 | 0.5454 | 0.0285 |
MP | Ag2O3 | data_[Ag16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.6950]
_cell_length_b [13.1421]
_cell_length_c [3.7830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ag2O3]
_chemical_formula_sum '[Ag16 O24]'
_cell_volume [531.7133]
_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
[
Ag Ag0 16 0.1170 0.2971 0.9995 1
O O1 16 0.0167 0.1677 0.8823 1
O O2 8 0.0000 0.0000 0.4154 1
] | 0.347 | 0.019 | 0.1602 | 0.0254 |
MP | Li4Mn3V3(SbO8)2 | data_[Li4Mn3V3Sb2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9364]
_cell_length_b [6.0686]
_cell_length_c [9.7908]
_cell_angle_alpha [88.3226]
_cell_angle_beta [89.9346]
_cell_angle_gamma [60.7139]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn3V3(SbO8)2]
_chemical_formula_sum '[Li4 Mn3 V3 Sb2 O16]'
_cell_volume [307.4710]
_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 0.3397 0.3193 0.0978 1
Li Li1 1 0.6671 0.6622 0.5970 1
Li Li2 1 0.9944 0.0131 0.5122 1
Li Li3 1 0.9997 0.0054 0.0110 1
Mn Mn4 1 0.1669 0.6671 0.7899 1
Mn Mn5 1 0.3388 0.8289 0.2880 1
Mn Mn6 1 0.8323 0.8292 0.2880 1
V V7 1 0.1757 0.1746 0.7825 1
V V8 1 0.6538 0.1745 0.7864 1
V V9 1 0.8297 0.3411 0.2828 1
Sb Sb10 1 0.3314 0.3374 0.5118 1
Sb Sb11 1 0.6705 0.6619 0.0119 1
O O12 1 0.0008 0.9989 0.2004 1
O O13 1 0.0382 0.4660 0.6507 1
O O14 1 0.1589 0.1808 0.4067 1
O O15 1 0.1604 0.6797 0.4098 1
O O16 1 0.3306 0.3077 0.8937 1
O O17 1 0.3338 0.8451 0.9093 1
O O18 1 0.4742 0.0344 0.6551 1
O O19 1 0.4931 0.4666 0.6514 1
O O20 1 0.5251 0.9493 0.1573 1
O O21 1 0.5285 0.4994 0.1466 1
O O22 1 0.6612 0.1791 0.4077 1
O O23 1 0.6682 0.6637 0.3849 1
O O24 1 0.8242 0.8469 0.9103 1
O O25 1 0.8351 0.3384 0.9016 1
O O26 1 0.9721 0.5014 0.1477 1
O O27 1 0.9958 0.0280 0.6997 1
] | 0.367 | 0.027 | 0.1665 | 0.0335 |
MP | HoSeClO3 | data_[Ho4Se4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2797]
_cell_length_b [6.9893]
_cell_length_c [8.8556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoSeClO3]
_chemical_formula_sum '[Ho4 Se4 Cl4 O12]'
_cell_volume [450.5722]
_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 0.1044 0.2500 0.0390 1
Se Se1 4 0.2092 0.2500 0.6333 1
Cl Cl2 4 0.0588 0.7500 0.6828 1
O O3 8 0.1409 0.5722 0.0675 1
O O4 4 0.2478 0.7500 0.3221 1
] | 4.357 | 0.0 | 0.6388 | 0.0 |
MP | Ca3N2 | data_[Ca12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.9738]
_cell_length_b [6.2136]
_cell_length_c [6.3620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ca3N2]
_chemical_formula_sum '[Ca12 N8]'
_cell_volume [354.7428]
_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 0.1529 0.3937 0.8949 1
Ca Ca1 4 0.0000 0.0450 0.2500 1
N N2 8 0.1121 0.2472 0.5314 1
] | 1.299 | 0.031 | 0.3646 | 0.0374 |
MP | Cd2Sb2O7 | data_[Cd8Sb8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3411]
_cell_length_b [10.3665]
_cell_length_c [7.5033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Cd2Sb2O7]
_chemical_formula_sum '[Cd8 Sb8 O28]'
_cell_volume [571.0113]
_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 0.0000 0.0000 0.0000 1
Cd Cd1 4 0.2500 0.2500 0.2500 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
Sb Sb3 4 0.2500 0.2500 0.7500 1
O O4 16 0.2077 0.1176 0.5628 1
O O5 8 0.0000 0.0971 0.2638 1
O O6 4 0.0000 0.2500 0.8477 1
] | 0.558 | 0.011 | 0.2203 | 0.0164 |
MP | ErClO | data_[Er2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.7392]
_cell_length_b [4.1505]
_cell_length_c [9.2383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [ErClO]
_chemical_formula_sum '[Er2 Cl2 O2]'
_cell_volume [143.3751]
_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
[
Er Er0 2 0.0000 0.5000 0.8867 1
Cl Cl1 2 0.0000 0.0000 0.3181 1
O O2 2 0.0000 0.0000 0.9715 1
] | 5.258 | 0.0 | 0.6858 | 0.0 |
MP | Li2U(WO5)2 | data_[Li8U4W8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
U 1.3800 1.7500 0.9913
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6291]
_cell_length_b [7.8731]
_cell_length_c [13.0027]
_cell_angle_alpha [89.9449]
_cell_angle_beta [89.7892]
_cell_angle_gamma [89.5150]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2U(WO5)2]
_chemical_formula_sum '[Li8 U4 W8 O40]'
_cell_volume [780.9656]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2508 0.4999 0.0128 1
Li Li1 1 0.2823 0.9727 0.5041 1
Li Li2 1 0.5012 0.6888 0.9949 1
Li Li3 1 0.5379 0.1556 0.5075 1
Li Li4 1 0.7490 0.5001 0.9890 1
Li Li5 1 0.9769 0.8376 0.5036 1
Li Li6 1 0.9890 0.1715 0.4958 1
Li Li7 1 0.9980 0.3130 0.9942 1
U U8 1 0.2480 0.4996 0.4807 1
U U9 1 0.2503 0.0003 0.9806 1
U U10 1 0.7451 0.5066 0.5197 1
U U11 1 0.7488 0.0003 0.0187 1
W W12 1 0.0000 0.9756 0.2544 1
W W13 1 0.0018 0.0208 0.7429 1
W W14 1 0.4986 0.5244 0.2424 1
W W15 1 0.4993 0.0244 0.2557 1
W W16 1 0.5003 0.4799 0.7580 1
W W17 1 0.5013 0.9792 0.7440 1
W W18 1 0.9989 0.5211 0.7567 1
W W19 1 0.9995 0.4756 0.2425 1
O O20 1 0.0007 0.2545 0.7461 1
O O21 1 0.0260 0.0005 0.0968 1
O O22 1 0.0299 0.5017 0.5994 1
O O23 1 0.0470 0.4806 0.1058 1
O O24 1 0.0544 0.0018 0.6054 1
O O25 1 0.2274 0.7359 0.4792 1
O O26 1 0.2381 0.2374 0.9778 1
O O27 1 0.2486 0.5003 0.2873 1
O O28 1 0.2490 0.9981 0.2580 1
O O29 1 0.2491 0.4999 0.7705 1
O O30 1 0.2492 0.2611 0.4803 1
O O31 1 0.2501 1.0000 0.7900 1
O O32 1 0.2607 0.7634 0.9779 1
O O33 1 0.4468 0.0116 0.6103 1
O O34 1 0.4516 0.5221 0.1059 1
O O35 1 0.4672 0.4938 0.5996 1
O O36 1 0.4727 0.9997 0.0956 1
O O37 1 0.4982 0.7458 0.7452 1
O O38 1 0.4986 0.2596 0.2447 1
O O39 1 0.5030 0.7585 0.2533 1
O O40 1 0.5049 0.2464 0.7565 1
O O41 1 0.5213 0.0143 0.3930 1
O O42 1 0.5257 0.5005 0.4018 1
O O43 1 0.5306 0.9922 0.9011 1
O O44 1 0.5481 0.5130 0.8930 1
O O45 1 0.7399 0.7630 0.0206 1
O O46 1 0.7493 0.9998 0.2141 1
O O47 1 0.7493 0.5022 0.7111 1
O O48 1 0.7494 0.5001 0.2310 1
O O49 1 0.7518 0.9996 0.7304 1
O O50 1 0.7522 0.7390 0.5227 1
O O51 1 0.7539 0.2690 0.5224 1
O O52 1 0.7597 0.2376 0.0204 1
O O53 1 0.9494 0.4897 0.8920 1
O O54 1 0.9692 0.4937 0.4021 1
O O55 1 0.9697 0.0077 0.9002 1
O O56 1 0.9704 0.9957 0.3927 1
O O57 1 0.9977 0.2416 0.2523 1
O O58 1 0.9990 0.7556 0.7520 1
O O59 1 0.9994 0.7410 0.2484 1
] | 1.761 | 0.018 | 0.4274 | 0.0243 |
MP | FeBiO3 | data_[Fe3Bi3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.9360]
_cell_length_b [5.9360]
_cell_length_c [12.6268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [FeBiO3]
_chemical_formula_sum '[Fe3 Bi3 O9]'
_cell_volume [385.3131]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 3 0.0000 0.0000 0.2745 1
Bi Bi1 3 0.0000 0.0000 0.0198 1
O O2 9 0.0637 0.7290 0.9399 1
] | 1.779 | 0.44 | 0.4296 | 0.2717 |
MP | SmMg149 | data_[Sm1Mg149]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [16.0110]
_cell_length_b [16.0110]
_cell_length_c [15.6440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [SmMg149]
_chemical_formula_sum '[Sm1 Mg149]'
_cell_volume [3473.0926]
_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 1 0.0000 0.0000 0.0000 1
Mg Mg1 12 0.0681 0.3359 0.1678 1
Mg Mg2 12 0.2007 0.0001 0.3336 1
Mg Mg3 12 0.4005 0.0002 0.3338 1
Mg Mg4 12 0.4655 0.1330 0.1665 1
Mg Mg5 6 0.0002 0.4004 0.0000 1
Mg Mg6 6 0.0032 0.2059 0.0000 1
Mg Mg7 6 0.0667 0.5334 0.1673 1
Mg Mg8 6 0.0669 0.3336 0.5000 1
Mg Mg9 6 0.0683 0.1365 0.1704 1
Mg Mg10 6 0.1999 0.5999 0.3337 1
Mg Mg11 6 0.2002 0.4004 0.3342 1
Mg Mg12 6 0.2635 0.1318 0.1644 1
Mg Mg13 6 0.2672 0.5343 0.1673 1
Mg Mg14 6 0.3996 0.1998 0.3328 1
Mg Mg15 6 0.4670 0.1342 0.5000 1
Mg Mg16 6 0.6000 0.2000 0.3327 1
Mg Mg17 3 0.0660 0.5330 0.5000 1
Mg Mg18 3 0.0668 0.1336 0.5000 1
Mg Mg19 3 0.2006 0.6003 0.0000 1
Mg Mg20 3 0.2017 0.4034 0.0000 1
Mg Mg21 3 0.2668 0.5335 0.5000 1
Mg Mg22 3 0.2672 0.1336 0.5000 1
Mg Mg23 3 0.4014 0.2007 0.0000 1
Mg Mg24 3 0.6001 0.2002 0.0000 1
Mg Mg25 2 0.0000 0.0000 0.3347 1
Mg Mg26 2 0.6667 0.3333 0.1661 1
Mg Mg27 1 0.6667 0.3333 0.5000 1
] | 0.212 | 0.007 | 0.1129 | 0.0115 |
MP | Sm3AuO6 | data_[Sm3Au1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.7459]
_cell_length_b [5.6771]
_cell_length_c [7.1728]
_cell_angle_alpha [90.5917]
_cell_angle_beta [102.6700]
_cell_angle_gamma [91.1223]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm3AuO6]
_chemical_formula_sum '[Sm3 Au1 O6]'
_cell_volume [148.7758]
_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 0.3908 0.4708 0.2349 1
Sm Sm1 1 0.0000 0.0000 0.5000 1
Au Au2 1 0.0000 0.0000 0.0000 1
O O3 2 0.1251 0.7934 0.7917 1
O O4 2 0.1554 0.3054 0.8854 1
O O5 2 0.4823 0.7440 0.4777 1
] | 1.748 | 0.0 | 0.4258 | 0.0 |
MP | Li2CuAsO4 | data_[Li4Cu2As2O8]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5783]
_cell_length_b [5.0989]
_cell_length_c [6.8786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2CuAsO4]
_chemical_formula_sum '[Li4 Cu2 As2 O8]'
_cell_volume [195.5699]
_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 0.0882 0.9671 0.8174 1
Li Li1 2 0.1934 0.4858 0.5139 1
Cu Cu2 2 0.3340 0.5494 0.0006 1
As As3 2 0.2769 0.9932 0.2667 1
O O4 2 0.1302 0.1483 0.0746 1
O O5 2 0.1543 0.1005 0.4786 1
O O6 2 0.2368 0.6530 0.2546 1
O O7 2 0.4153 0.5567 0.7350 1
] | 1.454 | 0.095 | 0.3872 | 0.0893 |
MP | K2Ce(PO4)2 | data_[K8Ce4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
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 [7.8312]
_cell_length_b [11.0339]
_cell_length_c [9.7309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Ce(PO4)2]
_chemical_formula_sum '[K8 Ce4 P8 O32]'
_cell_volume [744.4927]
_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 0.1492 0.6290 0.0438 1
K K1 4 0.3357 0.6140 0.4594 1
Ce Ce2 4 0.2549 0.1395 0.2804 1
P P3 4 0.0641 0.1405 0.8532 1
P P4 4 0.4648 0.1310 0.6357 1
O O5 4 0.0334 0.7435 0.2443 1
O O6 4 0.0361 0.5239 0.7370 1
O O7 4 0.0609 0.1461 0.0122 1
O O8 4 0.2488 0.1019 0.5264 1
O O9 4 0.2732 0.1465 0.8761 1
O O10 4 0.4313 0.5230 0.7527 1
O O11 4 0.4527 0.6493 0.9812 1
O O12 4 0.4891 0.2476 0.7319 1
] | 1.418 | 0.0 | 0.3821 | 0.0 |
MP | Mg2TiO4 | data_[Mg24Ti12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0761]
_cell_length_b [10.3375]
_cell_length_c [14.7534]
_cell_angle_alpha [91.4891]
_cell_angle_beta [90.0521]
_cell_angle_gamma [90.0776]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg2TiO4]
_chemical_formula_sum '[Mg24 Ti12 O48]'
_cell_volume [926.3675]
_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
[
Mg Mg0 1 0.0014 0.5821 0.9158 1
Mg Mg1 1 0.0030 0.9165 0.5844 1
Mg Mg2 1 0.0045 0.4136 0.5832 1
Mg Mg3 1 0.2443 0.3329 0.7922 1
Mg Mg4 1 0.2452 0.9999 0.1263 1
Mg Mg5 1 0.2453 0.5011 0.2501 1
Mg Mg6 1 0.2492 0.8347 0.9168 1
Mg Mg7 1 0.2504 0.0028 0.3749 1
Mg Mg8 1 0.2516 0.1645 0.5829 1
Mg Mg9 1 0.2532 0.6645 0.4596 1
Mg Mg10 1 0.2579 0.3339 0.0392 1
Mg Mg11 1 0.2592 0.6657 0.7080 1
Mg Mg12 1 0.5001 0.0835 0.9168 1
Mg Mg13 1 0.7412 0.5018 0.1238 1
Mg Mg14 1 0.7422 0.8362 0.7918 1
Mg Mg15 1 0.7457 0.4994 0.3756 1
Mg Mg16 1 0.7474 0.1680 0.0823 1
Mg Mg17 1 0.7488 0.1651 0.4568 1
Mg Mg18 1 0.7521 0.8341 0.0436 1
Mg Mg19 1 0.7524 0.8335 0.4176 1
Mg Mg20 1 0.7536 0.4989 0.7500 1
Mg Mg21 1 0.7598 0.1631 0.7087 1
Mg Mg22 1 0.9958 0.7511 0.2517 1
Mg Mg23 1 0.9961 0.2519 0.2489 1
Ti Ti24 1 0.0004 0.0798 0.9218 1
Ti Ti25 1 0.2310 0.6660 0.0847 1
Ti Ti26 1 0.2358 0.3335 0.4156 1
Ti Ti27 1 0.2545 0.0007 0.7501 1
Ti Ti28 1 0.4955 0.2555 0.2436 1
Ti Ti29 1 0.4957 0.7475 0.2558 1
Ti Ti30 1 0.5015 0.9167 0.5784 1
Ti Ti31 1 0.5031 0.5930 0.9140 1
Ti Ti32 1 0.5053 0.4087 0.5873 1
Ti Ti33 1 0.7450 0.3341 0.9146 1
Ti Ti34 1 0.7605 0.0018 0.2503 1
Ti Ti35 1 0.7701 0.6643 0.5845 1
O O36 1 0.0173 0.9290 0.8336 1
O O37 1 0.0232 0.5889 0.1629 1
O O38 1 0.0264 0.4126 0.3373 1
O O39 1 0.0296 0.7450 0.0043 1
O O40 1 0.0315 0.2514 0.4941 1
O O41 1 0.0345 0.0762 0.6693 1
O O42 1 0.2353 0.0107 0.9910 1
O O43 1 0.2414 0.1511 0.8351 1
O O44 1 0.2574 0.8183 0.1688 1
O O45 1 0.2586 0.6773 0.3244 1
O O46 1 0.2589 0.3253 0.1751 1
O O47 1 0.2594 0.1833 0.3302 1
O O48 1 0.2612 0.8476 0.6656 1
O O49 1 0.2627 0.4822 0.5007 1
O O50 1 0.2629 0.5175 0.9999 1
O O51 1 0.2642 0.6566 0.8435 1
O O52 1 0.2669 0.3411 0.6565 1
O O53 1 0.2677 0.9887 0.5097 1
O O54 1 0.4685 0.9245 0.8315 1
O O55 1 0.4771 0.5985 0.1686 1
O O56 1 0.4789 0.4039 0.3309 1
O O57 1 0.4834 0.2620 0.5001 1
O O58 1 0.4838 0.7393 0.9988 1
O O59 1 0.4852 0.0692 0.6678 1
O O60 1 0.5148 0.0900 0.1733 1
O O61 1 0.5157 0.9119 0.3254 1
O O62 1 0.5183 0.4208 0.8413 1
O O63 1 0.5200 0.7550 0.5091 1
O O64 1 0.5237 0.5747 0.6578 1
O O65 1 0.5315 0.2517 0.9931 1
O O66 1 0.7332 0.6774 0.3247 1
O O67 1 0.7338 0.1643 0.3216 1
O O68 1 0.7350 0.3248 0.1755 1
O O69 1 0.7365 0.8380 0.1787 1
O O70 1 0.7369 0.6579 0.8426 1
O O71 1 0.7382 0.9895 0.5110 1
O O72 1 0.7412 0.4980 0.9885 1
O O73 1 0.7415 0.5020 0.5110 1
O O74 1 0.7416 0.8271 0.6562 1
O O75 1 0.7418 0.3402 0.6562 1
O O76 1 0.7597 0.1699 0.8441 1
O O77 1 0.7642 0.0098 0.9901 1
O O78 1 0.9669 0.0809 0.1718 1
O O79 1 0.9679 0.9236 0.3302 1
O O80 1 0.9699 0.4150 0.8381 1
O O81 1 0.9728 0.7448 0.5044 1
O O82 1 0.9772 0.5855 0.6621 1
O O83 1 0.9830 0.2465 0.9918 1
] | 3.289 | 0.004 | 0.5702 | 0.0073 |
MP | V3Cr3(TeO8)2 | data_[V3Cr3Te2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9835]
_cell_length_b [6.0129]
_cell_length_c [9.2475]
_cell_angle_alpha [90.2481]
_cell_angle_beta [90.8941]
_cell_angle_gamma [119.7059]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V3Cr3(TeO8)2]
_chemical_formula_sum '[V3 Cr3 Te2 O16]'
_cell_volume [288.9224]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.6610 0.8298 0.2237 1
V V1 1 0.8240 0.1707 0.7168 1
V V2 1 0.8343 0.6639 0.7151 1
Cr Cr3 1 0.1731 0.3415 0.2078 1
Cr Cr4 1 0.1733 0.8313 0.2077 1
Cr Cr5 1 0.3408 0.1737 0.7052 1
Te Te6 1 0.3261 0.6640 0.4894 1
Te Te7 1 0.6611 0.3304 0.9914 1
O O8 1 0.0466 0.5247 0.3388 1
O O9 1 0.1677 0.3453 0.5932 1
O O10 1 0.1721 0.8291 0.5947 1
O O11 1 0.3414 0.1689 0.0956 1
O O12 1 0.3557 0.6771 0.1090 1
O O13 1 0.4804 0.9548 0.3466 1
O O14 1 0.4832 0.5247 0.3476 1
O O15 1 0.5190 0.4732 0.8444 1
O O16 1 0.5241 0.0440 0.8415 1
O O17 1 0.6482 0.8247 0.5979 1
O O18 1 0.6790 0.3290 0.6074 1
O O19 1 0.8223 0.1695 0.0990 1
O O20 1 0.8227 0.6504 0.0989 1
O O21 1 0.9540 0.4689 0.8494 1
O O22 1 0.9910 0.9961 0.2984 1
O O23 1 0.9987 0.0142 0.7962 1
] | 1.137 | 0.112 | 0.3387 | 0.1012 |
MP | Lu2TeO6 | data_[Lu4Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.9157]
_cell_length_b [4.9157]
_cell_length_c [9.8869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Lu2TeO6]
_chemical_formula_sum '[Lu4 Te2 O12]'
_cell_volume [238.9038]
_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
[
Lu Lu0 4 0.0000 0.0000 0.3346 1
Te Te1 2 0.0000 0.0000 0.0000 1
O O2 8 0.1853 0.1853 0.1493 1
O O3 4 0.2174 0.2174 0.5000 1
] | 2.393 | 0.042 | 0.4955 | 0.0474 |
MP | Pr2PbSe4 | data_[Pr8Pb4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.1018]
_cell_length_b [9.1018]
_cell_length_c [9.1024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Pr2PbSe4]
_chemical_formula_sum '[Pr8 Pb4 Se16]'
_cell_volume [754.0776]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.1321 0.2500 0.1250 1
Pb Pb1 4 0.0000 0.0000 0.5000 1
Se Se2 16 0.0750 0.1733 0.8072 1
] | 1.446 | 0.021 | 0.3861 | 0.0275 |
MP | AuSeClO3 | data_[Au4Se4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4936]
_cell_length_b [9.9912]
_cell_length_c [10.9035]
_cell_angle_alpha [82.0573]
_cell_angle_beta [88.3246]
_cell_angle_gamma [88.4421]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AuSeClO3]
_chemical_formula_sum '[Au4 Se4 Cl4 O12]'
_cell_volume [484.4908]
_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
[
Au Au0 2 0.0047 0.5790 0.1862 1
Au Au1 1 0.0000 0.0000 0.0000 1
Au Au2 1 0.0000 0.0000 0.5000 1
Se Se3 2 0.2079 0.7117 0.9042 1
Se Se4 2 0.2801 0.1355 0.7296 1
Cl Cl5 2 0.2790 0.1909 0.4442 1
Cl Cl6 2 0.3378 0.4958 0.6622 1
O O7 2 0.0330 0.7620 0.2449 1
O O8 2 0.0696 0.0075 0.6815 1
O O9 2 0.0712 0.3963 0.1291 1
O O10 2 0.0809 0.1728 0.0685 1
O O11 2 0.3212 0.6458 0.0515 1
O O12 2 0.3448 0.0493 0.8775 1
] | 1.367 | 0.0 | 0.3747 | 0.0 |
MP | UF3 | data_[U6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [7.2017]
_cell_length_b [7.2017]
_cell_length_c [7.3987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [UF3]
_chemical_formula_sum '[U6 F18]'
_cell_volume [332.3140]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 6 0.0000 0.3264 0.7515 1
F F1 6 0.0000 0.2788 0.0783 1
F F2 6 0.0000 0.3768 0.4168 1
F F3 4 0.3333 0.6667 0.2029 1
F F4 2 0.0000 0.0000 0.3204 1
] | 0.216 | 0.0 | 0.1144 | 0.0 |
MP | Cs2Pd(IBr2)2 | data_[Cs4Pd2I4Br8]
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
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.6987]
_cell_length_b [8.6987]
_cell_length_c [9.1320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2Pd(IBr2)2]
_chemical_formula_sum '[Cs4 Pd2 I4 Br8]'
_cell_volume [691.0015]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.5000 0.2500 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
I I2 4 0.0000 0.0000 0.3424 1
Br Br3 8 0.2018 0.7982 0.0000 1
] | 0.724 | 0.0 | 0.2596 | 0.0 |
MP | LiV6O7F5 | data_[Li2V12O14F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [7.0110]
_cell_length_b [6.5972]
_cell_length_c [9.2645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [LiV6O7F5]
_chemical_formula_sum '[Li2 V12 O14 F10]'
_cell_volume [428.4936]
_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 0.2404 0.7398 0.2616 1
V V1 2 0.0045 0.0134 0.6721 1
V V2 2 0.0456 0.4977 0.8286 1
V V3 2 0.4747 0.0153 0.1726 1
V V4 2 0.4800 0.4941 0.6702 1
V V5 1 0.0000 0.5068 0.5000 1
V V6 1 0.0000 0.9698 0.0000 1
V V7 1 0.5000 0.0010 0.5000 1
V V8 1 0.5000 0.4797 0.0000 1
O O9 2 0.0052 0.7084 0.6646 1
O O10 2 0.0118 0.3088 0.6648 1
O O11 2 0.1877 0.9922 0.1679 1
O O12 2 0.3166 0.4990 0.8374 1
O O13 2 0.4874 0.8026 0.3326 1
O O14 2 0.4990 0.2044 0.3407 1
O O15 1 0.0000 0.6769 0.0000 1
O O16 1 0.5000 0.1890 0.0000 1
F F17 2 0.1947 0.0047 0.4991 1
F F18 2 0.2067 0.9983 0.8370 1
F F19 2 0.2991 0.4976 0.1686 1
F F20 2 0.3025 0.5084 0.4922 1
F F21 1 0.0000 0.2848 0.0000 1
F F22 1 0.5000 0.7975 0.0000 1
] | 1.223 | 0.089 | 0.3527 | 0.0849 |
MP | Tl2CoH12(SeO7)2 | data_[Tl4Co2H24Se4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3414]
_cell_length_b [12.6862]
_cell_length_c [9.4298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2CoH12(SeO7)2]
_chemical_formula_sum '[Tl4 Co2 H24 Se4 O28]'
_cell_volume [733.4013]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.3498 0.6525 0.1331 1
Co Co1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0078 0.6841 0.3619 1
H H3 4 0.0641 0.0964 0.2628 1
H H4 4 0.0928 0.6275 0.7353 1
H H5 4 0.3133 0.5859 0.6997 1
H H6 4 0.3250 0.1356 0.0268 1
H H7 4 0.3287 0.0513 0.9024 1
Se Se8 4 0.2635 0.1369 0.5922 1
O O9 4 0.0262 0.1800 0.6215 1
O O10 4 0.0340 0.6099 0.3363 1
O O11 4 0.1610 0.6094 0.6550 1
O O12 4 0.2182 0.0667 0.4373 1
O O13 4 0.2919 0.0603 0.9979 1
O O14 4 0.3950 0.0588 0.7318 1
O O15 4 0.4248 0.2404 0.5825 1
] | 2.558 | 0.037 | 0.5109 | 0.0429 |
MP | CsNb4Br11 | data_[Cs2Nb8Br22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [17.0895]
_cell_length_b [7.4335]
_cell_length_c [7.4740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CsNb4Br11]
_chemical_formula_sum '[Cs2 Nb8 Br22]'
_cell_volume [949.4558]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.2500 0.5000 0.4907 1
Nb Nb1 4 0.0000 0.2071 0.0000 1
Nb Nb2 4 0.1387 0.0000 0.8827 1
Br Br3 8 0.0767 0.2514 0.6927 1
Br Br4 4 0.0842 0.5000 0.1284 1
Br Br5 4 0.0869 0.0000 0.2074 1
Br Br6 4 0.2500 0.2336 0.0108 1
Br Br7 2 0.2500 0.0000 0.6044 1
] | 0.287 | 0.0 | 0.1403 | 0.0 |
MP | Li4MnF7 | data_[Li16Mn4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4988]
_cell_length_b [8.9633]
_cell_length_c [5.4140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4MnF7]
_chemical_formula_sum '[Li16 Mn4 F28]'
_cell_volume [589.5086]
_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 0.1367 0.4428 0.7419 1
Li Li1 8 0.1483 0.0906 0.8304 1
Mn Mn2 4 0.0000 0.2396 0.2500 1
F F3 8 0.0887 0.2479 0.5812 1
F F4 8 0.0961 0.0906 0.1424 1
F F5 8 0.2011 0.4155 0.0790 1
F F6 4 0.0000 0.4514 0.2500 1
] | 2.202 | 0.051 | 0.4766 | 0.0552 |
MP | KNbWO6 | data_[K4Nb4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.4494]
_cell_length_b [10.5587]
_cell_length_c [7.4440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [KNbWO6]
_chemical_formula_sum '[K4 Nb4 W4 O24]'
_cell_volume [585.5166]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2500 0.6551 0.9280 1
Nb Nb1 4 0.0000 0.0000 0.9897 1
W W2 4 0.2500 0.2457 0.2417 1
O O3 8 0.0654 0.1271 0.1944 1
O O4 8 0.0671 0.1284 0.8141 1
O O5 4 0.2500 0.1916 0.5016 1
O O6 4 0.2500 0.5653 0.5083 1
] | 3.035 | 0.0 | 0.551 | 0.0 |
MP | La2HfO5 | data_[La8Hf4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8253]
_cell_length_b [3.9090]
_cell_length_c [16.4875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La2HfO5]
_chemical_formula_sum '[La8 Hf4 O20]'
_cell_volume [504.3387]
_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 0.1060 0.2500 0.9167 1
La La1 4 0.1533 0.2500 0.2579 1
Hf Hf2 4 0.1102 0.2500 0.5723 1
O O3 4 0.0760 0.7500 0.5402 1
O O4 4 0.0848 0.7500 0.8276 1
O O5 4 0.1090 0.7500 0.3512 1
O O6 4 0.1587 0.7500 0.0042 1
O O7 4 0.2408 0.7500 0.1728 1
] | 4.141 | 0.028 | 0.6263 | 0.0345 |
MP | AgSbO3 | data_[Ag16Sb16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.4237]
_cell_length_b [10.4237]
_cell_length_c [10.4237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [AgSbO3]
_chemical_formula_sum '[Ag16 Sb16 O48]'
_cell_volume [1132.5802]
_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
Sb Sb1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2006 1
] | 0.095 | 0.0 | 0.0619 | 0.0 |
MP | TeSeO4 | data_[Te4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [6.8513]
_cell_length_b [12.9444]
_cell_length_c [4.4914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [TeSeO4]
_chemical_formula_sum '[Te4 Se4 O16]'
_cell_volume [398.3272]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.2500 0.1413 0.5105 1
Se Se1 4 0.2500 0.6244 0.2553 1
O O2 8 0.0630 0.6409 0.9937 1
O O3 4 0.2500 0.0063 0.8213 1
O O4 4 0.2500 0.2016 0.9022 1
] | 3.08 | 0.0 | 0.5545 | 0.0 |
MP | AlMoN3 | data_[Al4Mo4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4977]
_cell_length_b [7.4220]
_cell_length_c [7.6270]
_cell_angle_alpha [92.4370]
_cell_angle_beta [98.9115]
_cell_angle_gamma [103.8794]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlMoN3]
_chemical_formula_sum '[Al4 Mo4 N12]'
_cell_volume [297.4484]
_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
[
Al Al0 2 0.0504 0.3383 0.0211 1
Al Al1 2 0.3865 0.7166 0.7800 1
Mo Mo2 2 0.0143 0.3563 0.6269 1
Mo Mo3 2 0.0400 0.0429 0.2797 1
N N4 2 0.1077 0.8094 0.1917 1
N N5 2 0.1309 0.1719 0.5289 1
N N6 2 0.1691 0.5335 0.8783 1
N N7 2 0.2398 0.6003 0.5457 1
N N8 2 0.2544 0.9265 0.8172 1
N N9 2 0.2633 0.2326 0.1773 1
] | 1.451 | 0.204 | 0.3868 | 0.1583 |
MP | NaY9(Si3O13)2 | data_[Na1Y9Si6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.4536]
_cell_length_b [9.4536]
_cell_length_c [6.8341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [NaY9(Si3O13)2]
_chemical_formula_sum '[Na1 Y9 Si6 O26]'
_cell_volume [528.9391]
_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 0.4963 1
Y Y1 3 0.4283 0.0991 0.2504 1
Y Y2 3 0.4318 0.3322 0.7489 1
Y Y3 1 0.0000 0.0000 0.0019 1
Y Y4 1 0.3333 0.6667 0.5010 1
Y Y5 1 0.3333 0.6667 0.9980 1
Si Si6 3 0.0395 0.3049 0.7495 1
Si Si7 3 0.0640 0.7041 0.2472 1
O O8 3 0.0100 0.5837 0.4406 1
O O9 3 0.0107 0.5783 0.0582 1
O O10 3 0.0669 0.8556 0.7638 1
O O11 3 0.1599 0.5047 0.7486 1
O O12 3 0.1850 0.1646 0.2379 1
O O13 3 0.1972 0.4641 0.2501 1
O O14 3 0.3291 0.0842 0.9402 1
O O15 3 0.3401 0.0873 0.5640 1
O O16 1 0.6667 0.3333 0.2506 1
O O17 1 0.6667 0.3333 0.7538 1
] | 4.435 | 0.021 | 0.6432 | 0.0275 |
MP | Li5Ni3(SbO5)2 | data_[Li5Ni3Sb2O10]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2452]
_cell_length_b [5.4312]
_cell_length_c [7.8915]
_cell_angle_alpha [106.4600]
_cell_angle_beta [103.1836]
_cell_angle_gamma [101.9796]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Ni3(SbO5)2]
_chemical_formula_sum '[Li5 Ni3 Sb2 O10]'
_cell_volume [200.7995]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2310 0.8742 0.3830 1
Li Li1 2 0.4072 0.3001 0.8014 1
Li Li2 1 0.5000 0.5000 0.5000 1
Ni Ni3 2 0.2968 0.1027 0.1025 1
Ni Ni4 1 0.0000 0.5000 0.0000 1
Sb Sb5 2 0.1037 0.7092 0.7017 1
O O6 2 0.0493 0.0583 0.8331 1
O O7 2 0.1350 0.3388 0.5589 1
O O8 2 0.2321 0.4749 0.2463 1
O O9 2 0.3460 0.7121 0.9419 1
O O10 2 0.4367 0.8953 0.6544 1
] | 0.232 | 0.092 | 0.1205 | 0.0871 |
MP | KAgSnSe3 | data_[K8Ag8Sn8Se24]
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
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4cc]
_cell_length_a [8.4429]
_cell_length_b [8.4429]
_cell_length_c [20.4911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [103]
_chemical_formula_structural [KAgSnSe3]
_chemical_formula_sum '[K8 Ag8 Sn8 Se24]'
_cell_volume [1460.6675]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0955 1
K K1 2 0.0000 0.0000 0.4050 1
K K2 2 0.5000 0.5000 0.2464 1
K K3 2 0.5000 0.5000 0.4481 1
Ag Ag4 8 0.0012 0.3151 0.7496 1
Sn Sn5 4 0.0000 0.5000 0.0884 1
Sn Sn6 4 0.0000 0.5000 0.4129 1
Se Se7 8 0.1543 0.3313 0.5000 1
Se Se8 8 0.1868 0.3244 0.1548 1
Se Se9 8 0.1880 0.3259 0.8455 1
] | 1.289 | 0.0 | 0.363 | 0.0 |
MP | KNiIO6 | data_[K1Ni1I1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.0211]
_cell_length_b [5.0211]
_cell_length_c [6.1173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [KNiIO6]
_chemical_formula_sum '[K1 Ni1 I1 O6]'
_cell_volume [133.5624]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
Ni Ni1 1 0.3333 0.6667 0.5000 1
I I2 1 0.6667 0.3333 0.5000 1
O O3 6 0.0024 0.3788 0.6750 1
] | 1.752 | 0.0 | 0.4263 | 0.0 |
MP | Na2Ti2Se9 | data_[Na16Ti16Se72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [13.1153]
_cell_length_b [15.2377]
_cell_length_c [14.0229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na2Ti2Se9]
_chemical_formula_sum '[Na16 Ti16 Se72]'
_cell_volume [2794.1521]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0879 0.4385 0.6331 1
Na Na1 2 0.1180 0.0284 0.1223 1
Na Na2 2 0.1778 0.4949 0.0506 1
Na Na3 2 0.2197 0.9628 0.6094 1
Na Na4 2 0.3044 0.7347 0.4190 1
Na Na5 2 0.3209 0.6658 0.8466 1
Na Na6 2 0.3592 0.2615 0.3776 1
Na Na7 2 0.3677 0.2563 0.8714 1
Ti Ti8 2 0.0098 0.7235 0.0203 1
Ti Ti9 2 0.0109 0.7322 0.5192 1
Ti Ti10 2 0.0185 0.7207 0.7623 1
Ti Ti11 2 0.0192 0.7326 0.2623 1
Ti Ti12 2 0.4861 0.9674 0.5027 1
Ti Ti13 2 0.4902 0.4683 0.7372 1
Ti Ti14 2 0.4927 0.4764 0.9944 1
Ti Ti15 2 0.4940 0.9647 0.7613 1
Se Se16 2 0.0282 0.3528 0.3633 1
Se Se17 2 0.0473 0.3342 0.1123 1
Se Se18 2 0.0482 0.1076 0.8658 1
Se Se19 2 0.0489 0.3507 0.8548 1
Se Se20 2 0.0640 0.1292 0.6134 1
Se Se21 2 0.0665 0.1121 0.3560 1
Se Se22 2 0.0840 0.5785 0.4828 1
Se Se23 2 0.0910 0.6259 0.9001 1
Se Se24 2 0.1002 0.8219 0.4012 1
Se Se25 2 0.1049 0.8687 0.9868 1
Se Se26 2 0.1531 0.6117 0.2567 1
Se Se27 2 0.1597 0.3099 0.4818 1
Se Se28 2 0.1660 0.2901 0.7475 1
Se Se29 2 0.1660 0.7043 0.6483 1
Se Se30 2 0.1680 0.7313 0.1494 1
Se Se31 2 0.1713 0.1669 0.9829 1
Se Se32 2 0.1722 0.1832 0.2475 1
Se Se33 2 0.1752 0.8237 0.7593 1
Se Se34 2 0.3186 0.4764 0.4466 1
Se Se35 2 0.3213 0.4045 0.2121 1
Se Se36 2 0.3374 0.0735 0.4809 1
Se Se37 2 0.3439 0.9549 0.3696 1
Se Se38 2 0.3468 0.9773 0.8663 1
Se Se39 2 0.3584 0.4557 0.8588 1
Se Se40 2 0.3614 0.0893 0.7468 1
Se Se41 2 0.3657 0.9830 0.1229 1
Se Se42 2 0.3818 0.8497 0.0330 1
Se Se43 2 0.3922 0.5664 0.1087 1
Se Se44 2 0.4091 0.5745 0.6150 1
Se Se45 2 0.4241 0.3531 0.6078 1
Se Se46 2 0.4304 0.8630 0.6267 1
Se Se47 2 0.4332 0.5687 0.3653 1
Se Se48 2 0.4432 0.3480 0.1094 1
Se Se49 2 0.4508 0.8067 0.2691 1
Se Se50 2 0.4795 0.1350 0.2554 1
Se Se51 2 0.4920 0.6445 0.0007 1
] | 0.718 | 0.0 | 0.2583 | 0.0 |
MP | Na3SbP2O9 | data_[Na12Sb4P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
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 [7.0808]
_cell_length_b [9.4157]
_cell_length_c [12.5735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na3SbP2O9]
_chemical_formula_sum '[Na12 Sb4 P8 O36]'
_cell_volume [838.2786]
_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 0.1241 0.6063 0.1592 1
Na Na1 4 0.1750 0.7567 0.7598 1
Na Na2 4 0.2446 0.0862 0.5163 1
Sb Sb3 4 0.0209 0.2465 0.0047 1
P P4 4 0.2294 0.8754 0.2995 1
P P5 4 0.2375 0.4696 0.4217 1
O O6 4 0.0484 0.7905 0.3439 1
O O7 4 0.0498 0.5419 0.4695 1
O O8 4 0.0882 0.1950 0.8543 1
O O9 4 0.0924 0.4536 0.9859 1
O O10 4 0.2111 0.0307 0.3309 1
O O11 4 0.2249 0.8051 0.5570 1
O O12 4 0.2414 0.3173 0.4598 1
O O13 4 0.2447 0.8375 0.1835 1
O O14 4 0.2451 0.5104 0.8030 1
] | 2.769 | 0.0 | 0.5293 | 0.0 |
MP | Ca3BI3N2 | data_[Ca36B12I36N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [16.9111]
_cell_length_b [16.9111]
_cell_length_c [12.4661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Ca3BI3N2]
_chemical_formula_sum '[Ca36 B12 I36 N24]'
_cell_volume [3087.5145]
_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
[
Ca Ca0 18 0.0630 0.9110 0.1759 1
Ca Ca1 9 0.0000 0.5157 0.5000 1
Ca Ca2 9 0.0000 0.7202 0.5000 1
B B3 9 0.0000 0.7648 0.0000 1
B B4 3 0.0000 0.0000 0.0000 1
I I5 18 0.0846 0.1797 0.6501 1
I I6 9 0.0000 0.2281 0.0000 1
I I7 9 0.0000 0.5017 0.0000 1
N N8 18 0.0019 0.7645 0.8922 1
N N9 6 0.0000 0.0000 0.1085 1
] | 3.946 | 0.0 | 0.6144 | 0.0 |
MP | Na6P4Pb3S16 | data_[Na18P12Pb9S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [19.6500]
_cell_length_b [19.6500]
_cell_length_c [6.2435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Na6P4Pb3S16]
_chemical_formula_sum '[Na18 P12 Pb9 S48]'
_cell_volume [2087.7806]
_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
[
Na Na0 18 0.0209 0.2361 0.6343 1
P P1 9 0.0175 0.5087 0.7434 1
P P2 3 0.0000 0.0000 0.4191 1
Pb Pb3 9 0.1773 0.0886 0.1004 1
S S4 18 0.0972 0.7319 0.9365 1
S S5 9 0.0990 0.9010 0.0049 1
S S6 9 0.1153 0.0577 0.5251 1
S S7 9 0.1693 0.8307 0.4003 1
S S8 3 0.0000 0.0000 0.0897 1
] | 2.326 | 0.0 | 0.489 | 0.0 |
MP | Ba3V2(SeO4)4 | data_[Ba12V8Se16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1387]
_cell_length_b [15.6895]
_cell_length_c [14.5894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3V2(SeO4)4]
_chemical_formula_sum '[Ba12 V8 Se16 O64]'
_cell_volume [1684.4187]
_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 0.0089 0.0899 0.6072 1
Ba Ba1 4 0.1150 0.1924 0.3550 1
Ba Ba2 4 0.3332 0.6754 0.5838 1
V V3 4 0.0378 0.0077 0.1555 1
V V4 4 0.3811 0.7090 0.8827 1
Se Se5 4 0.2008 0.1942 0.1328 1
Se Se6 4 0.3201 0.0619 0.9446 1
Se Se7 4 0.3303 0.6201 0.2205 1
Se Se8 4 0.4670 0.0454 0.6089 1
O O9 4 0.0363 0.1302 0.1322 1
O O10 4 0.0545 0.2451 0.5156 1
O O11 4 0.0971 0.1041 0.8721 1
O O12 4 0.1170 0.5786 0.1476 1
O O13 4 0.1540 0.0073 0.2978 1
O O14 4 0.1717 0.5259 0.6203 1
O O15 4 0.1920 0.7102 0.8784 1
O O16 4 0.2292 0.5417 0.4256 1
O O17 4 0.2392 0.0525 0.5360 1
O O18 4 0.2588 0.2398 0.7421 1
O O19 4 0.2773 0.7256 0.2459 1
O O20 4 0.3478 0.6467 0.1154 1
O O21 4 0.3628 0.0684 0.8471 1
O O22 4 0.4587 0.6380 0.8035 1
O O23 4 0.4657 0.2240 0.0146 1
O O24 4 0.4967 0.6044 0.9797 1
] | 2.696 | 0.008 | 0.5231 | 0.0128 |
MP | Sm2SiSeO4 | data_[Sm8Si4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.1814]
_cell_length_b [7.1479]
_cell_length_c [11.0245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Sm2SiSeO4]
_chemical_formula_sum '[Sm8 Si4 Se4 O16]'
_cell_volume [487.1034]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1318 0.0328 0.7500 1
Sm Sm1 4 0.3906 0.7500 0.0000 1
Si Si2 4 0.1143 0.2500 0.0000 1
Se Se3 4 0.4273 0.1215 0.2500 1
O O4 8 0.0490 0.7363 0.1188 1
O O5 8 0.2739 0.0725 0.5321 1
] | 2.693 | 0.0 | 0.5228 | 0.0 |
MP | LiTi2(PO4)3 | data_[Li4Ti8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [8.7035]
_cell_length_b [12.0337]
_cell_length_c [8.6447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [LiTi2(PO4)3]
_chemical_formula_sum '[Li4 Ti8 P12 O48]'
_cell_volume [905.4031]
_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 0.0285 0.3204 0.0384 1
Ti Ti1 4 0.2111 0.1116 0.0028 1
Ti Ti2 4 0.2151 0.3798 0.5003 1
P P3 4 0.1418 0.6452 0.3568 1
P P4 4 0.1421 0.8520 0.8533 1
P P5 2 0.0000 0.0000 0.2915 1
P P6 2 0.0000 0.5000 0.7856 1
O O7 4 0.0210 0.1797 0.9107 1
O O8 4 0.0264 0.3286 0.4021 1
O O9 4 0.0913 0.5778 0.8984 1
O O10 4 0.0990 0.9243 0.3911 1
O O11 4 0.1030 0.0730 0.1842 1
O O12 4 0.1057 0.4263 0.6902 1
O O13 4 0.1508 0.6534 0.1763 1
O O14 4 0.1520 0.8452 0.6780 1
O O15 4 0.1821 0.9709 0.9116 1
O O16 4 0.1862 0.5283 0.4115 1
O O17 4 0.2385 0.2724 0.0722 1
O O18 4 0.2453 0.2307 0.5746 1
] | 2.34 | 0.008 | 0.4904 | 0.0128 |
MP | LiV(OF)2 | data_[Li4V4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.7104]
_cell_length_b [5.0861]
_cell_length_c [8.4650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiV(OF)2]
_chemical_formula_sum '[Li4 V4 O8 F8]'
_cell_volume [288.9048]
_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 0.2470 0.0287 0.2731 1
V V1 4 0.0103 0.4541 0.4783 1
O O2 4 0.0365 0.3158 0.3037 1
O O3 4 0.2461 0.6083 0.0314 1
F F4 4 0.0634 0.2032 0.9200 1
F F5 4 0.0853 0.1788 0.6116 1
] | 2.552 | 0.078 | 0.5103 | 0.0768 |
MP | BeCl2 | data_[Be4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.7379]
_cell_length_b [10.6320]
_cell_length_c [5.2471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [BeCl2]
_chemical_formula_sum '[Be4 Cl8]'
_cell_volume [320.0988]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.0000 0.0000 0.2500 1
Cl Cl1 8 0.1919 0.1035 0.0000 1
] | 6.336 | 0.009 | 0.7329 | 0.014 |
MP | K2U(PSe3)3 | data_[K8U4P12Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2446]
_cell_length_b [10.6167]
_cell_length_c [16.7833]
_cell_angle_alpha [90.0385]
_cell_angle_beta [107.2917]
_cell_angle_gamma [91.6772]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2U(PSe3)3]
_chemical_formula_sum '[K8 U4 P12 Se36]'
_cell_volume [1742.0965]
_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 2 0.0285 0.7537 0.5336 1
K K1 2 0.2479 0.8141 0.8668 1
K K2 2 0.2958 0.3306 0.1499 1
K K3 2 0.4476 0.2396 0.4514 1
U U4 2 0.1937 0.2778 0.7757 1
U U5 2 0.2225 0.7801 0.1684 1
P P6 2 0.0486 0.4570 0.2734 1
P P7 2 0.0727 0.0756 0.9914 1
P P8 2 0.2184 0.5860 0.3494 1
P P9 2 0.2759 0.0678 0.6215 1
P P10 2 0.4634 0.9975 0.7188 1
P P11 2 0.4898 0.4281 0.9462 1
Se Se12 2 0.0059 0.4384 0.8507 1
Se Se13 2 0.0115 0.7433 0.9859 1
Se Se14 2 0.0313 0.0701 0.8515 1
Se Se15 2 0.1061 0.7704 0.3255 1
Se Se16 2 0.1077 0.2626 0.2776 1
Se Se17 2 0.1135 0.5039 0.6673 1
Se Se18 2 0.1241 0.0203 0.6897 1
Se Se19 2 0.2506 0.9829 0.5006 1
Se Se20 2 0.2761 0.0090 0.0681 1
Se Se21 2 0.2848 0.5323 0.4787 1
Se Se22 2 0.2900 0.2763 0.6260 1
Se Se23 2 0.2922 0.6203 0.0369 1
Se Se24 2 0.3478 0.9453 0.3131 1
Se Se25 2 0.3575 0.2700 0.9646 1
Se Se26 2 0.3728 0.5856 0.2800 1
Se Se27 2 0.3740 0.5091 0.8242 1
Se Se28 2 0.4239 0.7961 0.7251 1
Se Se29 2 0.4662 0.1250 0.8280 1
] | 0.038 | 0.01 | 0.0304 | 0.0152 |
MP | K2VH2OF5 | data_[K8V4H8O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8704]
_cell_length_b [8.1175]
_cell_length_c [8.0144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2VH2OF5]
_chemical_formula_sum '[K8 V4 H8 O4 F20]'
_cell_volume [638.2843]
_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 0.1992 0.4983 0.0346 1
V V1 4 0.0000 0.2027 0.2500 1
H H2 8 0.0262 0.1248 0.6551 1
O O3 4 0.0000 0.0568 0.7500 1
F F4 8 0.0727 0.2051 0.4888 1
F F5 8 0.1857 0.1990 0.1896 1
F F6 4 0.0000 0.4503 0.2500 1
] | 0.235 | 0.0 | 0.1216 | 0.0 |
MP | Na4PtO4 | data_[Na8Pt2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9751]
_cell_length_b [3.3017]
_cell_length_c [7.9772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na4PtO4]
_chemical_formula_sum '[Na8 Pt2 O8]'
_cell_volume [247.5674]
_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 0.1311 0.5000 0.8938 1
Na Na1 4 0.2069 0.0000 0.3257 1
Pt Pt2 2 0.0000 0.0000 0.5000 1
O O3 4 0.0682 0.5000 0.4043 1
O O4 4 0.1969 0.0000 0.7686 1
] | 0.841 | 0.06 | 0.2844 | 0.0626 |
MP | LaFe12O19 | data_[La2Fe24O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0085]
_cell_length_b [6.0085]
_cell_length_c [23.0841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LaFe12O19]
_chemical_formula_sum '[La2 Fe24 O38]'
_cell_volume [721.7215]
_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 0.3333 0.6667 0.7500 1
Fe Fe1 12 0.1675 0.3349 0.6094 1
Fe Fe2 4 0.3333 0.6667 0.1899 1
Fe Fe3 4 0.3333 0.6667 0.4719 1
Fe Fe4 2 0.0000 0.0000 0.0000 1
Fe Fe5 2 0.0000 0.0000 0.2500 1
O O6 12 0.0244 0.5122 0.6566 1
O O7 12 0.1602 0.3203 0.0570 1
O O8 6 0.1826 0.3652 0.2500 1
O O9 4 0.0000 0.0000 0.1542 1
O O10 4 0.3333 0.6667 0.5570 1
] | 0.958 | 0.088 | 0.3071 | 0.0842 |
MP | SrNiF6 | data_[Sr3Ni3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2496]
_cell_length_b [7.2496]
_cell_length_c [6.7090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrNiF6]
_chemical_formula_sum '[Sr3 Ni3 F18]'
_cell_volume [305.3636]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.0000 0.5000 1
Ni Ni1 3 0.0000 0.0000 0.0000 1
F F2 18 0.1052 0.5526 0.8291 1
] | 1.707 | 0.0 | 0.4208 | 0.0 |
MP | Sr2La3Ti2Cr3O15 | data_[Sr8La12Ti8Cr12O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5567]
_cell_length_b [5.5977]
_cell_length_c [39.2761]
_cell_angle_alpha [90.0365]
_cell_angle_beta [90.0378]
_cell_angle_gamma [90.0468]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2La3Ti2Cr3O15]
_chemical_formula_sum '[Sr8 La12 Ti8 Cr12 O60]'
_cell_volume [1221.6764]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0089 0.9976 0.2504 1
Sr Sr1 1 0.0093 0.9962 0.0498 1
Sr Sr2 1 0.0098 0.9988 0.4505 1
Sr Sr3 1 0.0102 0.9943 0.6503 1
Sr Sr4 1 0.0111 0.9937 0.8501 1
Sr Sr5 1 0.4911 0.4984 0.3503 1
Sr Sr6 1 0.4912 0.4977 0.1504 1
Sr Sr7 1 0.4920 0.4992 0.5504 1
La La8 1 0.4886 0.5000 0.9483 1
La La9 1 0.4897 0.4999 0.7483 1
La La10 1 0.5090 0.5021 0.4507 1
La La11 1 0.5105 0.5046 0.0508 1
La La12 1 0.5106 0.5055 0.2509 1
La La13 1 0.5107 0.5065 0.6504 1
La La14 1 0.5117 0.5057 0.8506 1
La La15 1 0.9851 0.0044 0.5506 1
La La16 1 0.9855 0.0062 0.9480 1
La La17 1 0.9866 0.0061 0.7483 1
La La18 1 0.9890 0.0075 0.3509 1
La La19 1 0.9895 0.0063 0.1507 1
Ti Ti20 1 0.0003 0.5000 0.2006 1
Ti Ti21 1 0.0003 0.5002 0.5005 1
Ti Ti22 1 0.0004 0.5009 0.8006 1
Ti Ti23 1 0.0008 0.4972 0.6012 1
Ti Ti24 1 0.4996 0.9998 0.3007 1
Ti Ti25 1 0.4998 0.0001 0.1004 1
Ti Ti26 1 0.9998 0.5018 0.4000 1
Ti Ti27 1 0.9999 0.5018 0.0003 1
Cr Cr28 1 0.0003 0.5001 0.3001 1
Cr Cr29 1 0.0004 0.5001 0.1000 1
Cr Cr30 1 0.4989 0.0001 0.8996 1
Cr Cr31 1 0.4989 0.0002 0.6997 1
Cr Cr32 1 0.4991 0.0001 0.9997 1
Cr Cr33 1 0.4994 0.9998 0.5001 1
Cr Cr34 1 0.4995 0.0003 0.5999 1
Cr Cr35 1 0.4996 0.0001 0.8001 1
Cr Cr36 1 0.4997 1.0000 0.2003 1
Cr Cr37 1 0.4998 1.0000 0.4003 1
Cr Cr38 1 0.9999 0.5000 0.8997 1
Cr Cr39 1 1.0000 0.5005 0.7000 1
O O40 1 0.0025 0.5718 0.3503 1
O O41 1 0.0029 0.5690 0.5498 1
O O42 1 0.0029 0.5724 0.1503 1
O O43 1 0.0044 0.5705 0.7506 1
O O44 1 0.0046 0.5709 0.9505 1
O O45 1 0.2305 0.2377 0.5930 1
O O46 1 0.2313 0.2392 0.5065 1
O O47 1 0.2316 0.2382 0.3931 1
O O48 1 0.2319 0.2368 0.1929 1
O O49 1 0.2352 0.2410 0.9917 1
O O50 1 0.2352 0.2364 0.9090 1
O O51 1 0.2356 0.2420 0.7918 1
O O52 1 0.2361 0.2314 0.3068 1
O O53 1 0.2362 0.2376 0.7091 1
O O54 1 0.2368 0.2318 0.1065 1
O O55 1 0.2621 0.7304 0.4931 1
O O56 1 0.2621 0.7306 0.6068 1
O O57 1 0.2628 0.7317 0.4066 1
O O58 1 0.2636 0.7311 0.2068 1
O O59 1 0.2648 0.7293 0.8067 1
O O60 1 0.2657 0.7282 0.0064 1
O O61 1 0.2677 0.7374 0.0926 1
O O62 1 0.2682 0.7368 0.2930 1
O O63 1 0.2709 0.7275 0.6935 1
O O64 1 0.2722 0.7262 0.8933 1
O O65 1 0.4969 0.0784 0.4500 1
O O66 1 0.4969 0.0811 0.8498 1
O O67 1 0.4971 0.0811 0.6501 1
O O68 1 0.4973 0.0725 0.2504 1
O O69 1 0.4975 0.0725 0.0501 1
O O70 1 0.5040 0.9261 0.7501 1
O O71 1 0.5042 0.9448 0.1492 1
O O72 1 0.5045 0.9462 0.3494 1
O O73 1 0.5047 0.9259 0.9500 1
O O74 1 0.5085 0.9396 0.5500 1
O O75 1 0.7352 0.2646 0.9087 1
O O76 1 0.7370 0.2630 0.7088 1
O O77 1 0.7402 0.2635 0.9919 1
O O78 1 0.7408 0.2641 0.7919 1
O O79 1 0.7408 0.2538 0.1062 1
O O80 1 0.7411 0.2535 0.3064 1
O O81 1 0.7465 0.2607 0.5061 1
O O82 1 0.7466 0.2579 0.1932 1
O O83 1 0.7466 0.2595 0.3934 1
O O84 1 0.7477 0.2592 0.5933 1
O O85 1 0.7535 0.7582 0.2933 1
O O86 1 0.7540 0.7585 0.0930 1
O O87 1 0.7578 0.7565 0.6938 1
O O88 1 0.7583 0.7515 0.0062 1
O O89 1 0.7589 0.7528 0.2064 1
O O90 1 0.7594 0.7581 0.8935 1
O O91 1 0.7596 0.7524 0.8064 1
O O92 1 0.7599 0.7517 0.4934 1
O O93 1 0.7600 0.7539 0.4062 1
O O94 1 0.7605 0.7522 0.6064 1
O O95 1 0.9952 0.4402 0.8491 1
O O96 1 0.9955 0.4425 0.0490 1
O O97 1 0.9959 0.4444 0.2493 1
O O98 1 0.9960 0.4423 0.6497 1
O O99 1 0.9965 0.4472 0.4497 1
] | 1.587 | 0.024 | 0.4054 | 0.0305 |
MP | LaF3 | data_[La2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8822]
_cell_length_b [3.8822]
_cell_length_c [6.6696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LaF3]
_chemical_formula_sum '[La2 F6]'
_cell_volume [100.5216]
_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 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.5000 0.2500 1
F F2 2 0.0000 0.0000 0.5000 1
] | 4.816 | 0.172 | 0.6638 | 0.1397 |
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