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 | Na6SN4 | data_[Na12S2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [7.1427]
_cell_length_b [7.1427]
_cell_length_c [5.8405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Na6SN4]
_chemical_formula_sum '[Na12 S2 N8]'
_cell_volume [297.9719]
_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 8 0.2050 0.2050 0.5000 1
Na Na1 4 0.0000 0.5000 0.1978 1
S S2 2 0.0000 0.0000 0.0000 1
N N3 8 0.0000 0.1906 0.8408 1
] | 0.873 | 0.337 | 0.2908 | 0.2265 |
MP | KAlSiO4 | data_[K2Al2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [5.2297]
_cell_length_b [5.2297]
_cell_length_c [8.8577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [KAlSiO4]
_chemical_formula_sum '[K2 Al2 Si2 O8]'
_cell_volume [209.8035]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.2536 1
Al Al1 2 0.3333 0.6667 0.0595 1
Si Si2 2 0.3333 0.6667 0.4416 1
O O3 6 0.0145 0.6179 0.4997 1
O O4 2 0.3333 0.6667 0.2572 1
] | 4.501 | 0.002 | 0.6469 | 0.0042 |
MP | NaCoPO4 | data_[Na8Co8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8613]
_cell_length_b [11.1479]
_cell_length_c [10.0343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8128]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaCoPO4]
_chemical_formula_sum '[Na8 Co8 P8 O32]'
_cell_volume [654.8673]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1253 0.6320 0.3754 1
Na Na1 4 0.3794 0.1535 0.1311 1
Co Co2 4 0.1102 0.1045 0.7338 1
Co Co3 4 0.3476 0.6219 0.9993 1
P P4 4 0.1247 0.1367 0.4140 1
P P5 4 0.3756 0.6150 0.6720 1
O O6 4 0.0882 0.1971 0.5512 1
O O7 4 0.0944 0.5604 0.1235 1
O O8 4 0.1512 0.2287 0.3021 1
O O9 4 0.1552 0.5353 0.6534 1
O O10 4 0.3426 0.0568 0.4243 1
O O11 4 0.3646 0.6867 0.8053 1
O O12 4 0.3822 0.7018 0.5510 1
O O13 4 0.4076 0.0330 0.8261 1
] | 2.322 | 0.03 | 0.4886 | 0.0364 |
MP | La2Sn2O7 | data_[La16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.8205]
_cell_length_b [10.8205]
_cell_length_c [10.8205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [La2Sn2O7]
_chemical_formula_sum '[La16 Sn16 O56]'
_cell_volume [1266.8870]
_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
[
La La0 16 0.1250 0.1250 0.6250 1
Sn Sn1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2068 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.664 | 0.0 | 0.5203 | 0.0 |
MP | RbSeBr3 | data_[Rb2Se2Br6]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7174]
_cell_length_b [9.2283]
_cell_length_c [7.4909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [RbSeBr3]
_chemical_formula_sum '[Rb2 Se2 Br6]'
_cell_volume [392.3494]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2014 0.2500 0.6060 1
Se Se1 2 0.0000 0.0000 0.0000 1
Br Br2 4 0.2794 0.5273 0.3024 1
Br Br3 2 0.1524 0.7500 0.8873 1
] | 1.236 | 0.051 | 0.3548 | 0.0552 |
MP | RbB(CN)2 | data_[Rb8B8C16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [9.0991]
_cell_length_b [9.0991]
_cell_length_c [13.7260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [RbB(CN)2]
_chemical_formula_sum '[Rb8 B8 C16 N16]'
_cell_volume [1136.4172]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0000 0.2500 0.6250 1
B B1 8 0.0000 0.2500 0.1250 1
C C2 16 0.1259 0.1583 0.1429 1
N N3 16 0.0859 0.2680 0.4114 1
] | 0.608 | 0.869 | 0.2327 | 0.4183 |
MP | Cs3DyCl6 | data_[Cs12Dy4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Dy 1.2200 1.7500 1.1310
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.8687]
_cell_length_b [11.8687]
_cell_length_c [11.8687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3DyCl6]
_chemical_formula_sum '[Cs12 Dy4 Cl24]'
_cell_volume [1671.9145]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
Dy Dy2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2224 1
] | 4.745 | 0.028 | 0.66 | 0.0345 |
MP | YC3O8 | data_[Y4C12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2870]
_cell_length_b [8.5127]
_cell_length_c [12.9491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [YC3O8]
_chemical_formula_sum '[Y4 C12 O32]'
_cell_volume [803.2660]
_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 0.2396 0.9676 0.2027 1
C C1 4 0.0261 0.3600 0.7380 1
C C2 4 0.0402 0.7681 0.3964 1
C C3 4 0.0937 0.2131 0.4554 1
O O4 4 0.0201 0.2997 0.3982 1
O O5 4 0.0351 0.4579 0.8145 1
O O6 4 0.0508 0.1499 0.1371 1
O O7 4 0.0647 0.8926 0.3408 1
O O8 4 0.1076 0.7657 0.4867 1
O O9 4 0.1287 0.8543 0.8129 1
O O10 4 0.1639 0.2739 0.7134 1
O O11 4 0.1653 0.1271 0.5132 1
] | 0.27 | 0.051 | 0.1343 | 0.0552 |
MP | ZrMn2Ag4(MoO4)6 | data_[Zr4Mn8Ag16Mo24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4885]
_cell_length_b [19.3179]
_cell_length_c [21.8188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ZrMn2Ag4(MoO4)6]
_chemical_formula_sum '[Zr4 Mn8 Ag16 Mo24 O96]'
_cell_volume [2313.3477]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.1494 0.4997 0.3679 1
Mn Mn1 4 0.0164 0.0375 0.3829 1
Mn Mn2 4 0.0217 0.2331 0.7800 1
Ag Ag3 4 0.0015 0.0789 0.8839 1
Ag Ag4 4 0.0069 0.2209 0.4589 1
Ag Ag5 4 0.0101 0.2235 0.9571 1
Ag Ag6 4 0.0125 0.2127 0.3105 1
Mo Mo7 4 0.0024 0.4075 0.0001 1
Mo Mo8 4 0.0036 0.1753 0.6253 1
Mo Mo9 4 0.0084 0.9136 0.9845 1
Mo Mo10 4 0.0116 0.8966 0.2706 1
Mo Mo11 4 0.0339 0.1869 0.1352 1
Mo Mo12 4 0.0423 0.4135 0.7236 1
O O13 4 0.0490 0.9571 0.0596 1
O O14 4 0.0573 0.0914 0.1352 1
O O15 4 0.0604 0.9470 0.2007 1
O O16 4 0.1080 0.8331 0.7598 1
O O17 4 0.1176 0.5872 0.8676 1
O O18 4 0.1220 0.4541 0.9334 1
O O19 4 0.1321 0.4523 0.1744 1
O O20 4 0.1388 0.4568 0.7935 1
O O21 4 0.1391 0.7179 0.4275 1
O O22 4 0.1463 0.7080 0.2985 1
O O23 4 0.1620 0.3365 0.5061 1
O O24 4 0.1684 0.9663 0.8183 1
O O25 4 0.1692 0.9625 0.4479 1
O O26 4 0.1793 0.2016 0.6920 1
O O27 4 0.1823 0.7656 0.6417 1
O O28 4 0.1848 0.4687 0.5605 1
O O29 4 0.1951 0.1827 0.5600 1
O O30 4 0.1952 0.8402 0.5250 1
O O31 4 0.1957 0.6057 0.1758 1
O O32 4 0.1996 0.3289 0.2456 1
O O33 4 0.2168 0.1380 0.8072 1
O O34 4 0.2208 0.1065 0.4402 1
O O35 4 0.2384 0.7364 0.8827 1
O O36 4 0.2409 0.3688 0.0437 1
] | 2.139 | 0.0 | 0.4701 | 0.0 |
MP | NO2 | data_[N12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [9.0825]
_cell_length_b [9.0825]
_cell_length_c [9.0825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [NO2]
_chemical_formula_sum '[N12 O24]'
_cell_volume [749.2353]
_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
[
N N0 12 0.0000 0.2500 0.8899 1
O O1 24 0.0136 0.1281 0.8375 1
] | 0.895 | 0.179 | 0.2951 | 0.1438 |
MP | BaNd2Ti3O10 | data_[Ba4Nd8Ti12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7849]
_cell_length_b [7.6760]
_cell_length_c [14.5437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaNd2Ti3O10]
_chemical_formula_sum '[Ba4 Nd8 Ti12 O40]'
_cell_volume [861.5475]
_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 2 0.1287 0.7500 0.5058 1
Ba Ba1 2 0.3652 0.2500 0.4664 1
Nd Nd2 2 0.2150 0.7500 0.8518 1
Nd Nd3 2 0.2153 0.2500 0.8649 1
Nd Nd4 2 0.2931 0.7500 0.1674 1
Nd Nd5 2 0.2949 0.2500 0.1560 1
Ti Ti6 4 0.0672 0.0019 0.2904 1
Ti Ti7 4 0.4213 0.0004 0.7055 1
Ti Ti8 2 0.0000 0.0000 0.0000 1
Ti Ti9 2 0.5000 0.0000 0.0000 1
O O10 4 0.0526 0.5480 0.1316 1
O O11 4 0.0849 0.0487 0.4103 1
O O12 4 0.1874 0.0154 0.7486 1
O O13 4 0.2447 0.5459 0.9800 1
O O14 4 0.3189 0.0212 0.2726 1
O O15 4 0.3820 0.5331 0.5838 1
O O16 4 0.4913 0.0337 0.8681 1
O O17 2 0.0495 0.2500 0.2433 1
O O18 2 0.0636 0.2500 0.0218 1
O O19 2 0.0934 0.7500 0.2939 1
O O20 2 0.4216 0.7500 0.7476 1
O O21 2 0.4448 0.2500 0.0154 1
O O22 2 0.4449 0.2500 0.7140 1
] | 2.254 | 0.002 | 0.4819 | 0.0042 |
MP | LiHo6B3O14 | data_[Li4Ho24B12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3937]
_cell_length_b [15.5530]
_cell_length_c [12.0033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.4757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiHo6B3O14]
_chemical_formula_sum '[Li4 Ho24 B12 O56]'
_cell_volume [1155.7671]
_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 0.1198 0.6040 0.4394 1
Ho Ho1 4 0.0158 0.1740 0.5556 1
Ho Ho2 4 0.1516 0.1439 0.9246 1
Ho Ho3 4 0.2391 0.0039 0.4388 1
Ho Ho4 4 0.3342 0.5133 0.2824 1
Ho Ho5 4 0.4128 0.1659 0.3345 1
Ho Ho6 4 0.4498 0.6779 0.8072 1
B B7 4 0.0419 0.6929 0.2215 1
B B8 4 0.2093 0.5005 0.6453 1
B B9 4 0.4561 0.6730 0.5273 1
O O10 4 0.0521 0.6063 0.2006 1
O O11 4 0.0536 0.2252 0.2278 1
O O12 4 0.0650 0.0793 0.7210 1
O O13 4 0.1174 0.7486 0.6774 1
O O14 4 0.1466 0.5858 0.6183 1
O O15 4 0.1790 0.0516 0.2222 1
O O16 4 0.2763 0.2318 0.1222 1
O O17 4 0.2863 0.0855 0.6241 1
O O18 4 0.2979 0.5982 0.1053 1
O O19 4 0.3037 0.0335 0.0933 1
O O20 4 0.3593 0.7047 0.5769 1
O O21 4 0.4468 0.2327 0.9968 1
O O22 4 0.4729 0.5895 0.9640 1
O O23 4 0.4752 0.5873 0.5091 1
] | 4.795 | 0.015 | 0.6627 | 0.021 |
MP | ZnPH5C2N4O3 | data_[Zn4P4H20C8N16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8901]
_cell_length_b [8.4019]
_cell_length_c [9.3919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnPH5C2N4O3]
_chemical_formula_sum '[Zn4 P4 H20 C8 N16 O12]'
_cell_volume [755.8017]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.3232 0.6056 0.5404 1
P P1 4 0.4798 0.6637 0.2901 1
H H2 4 0.0949 0.1650 0.6766 1
H H3 4 0.2218 0.0215 0.6913 1
H H4 4 0.2746 0.0840 0.3364 1
H H5 4 0.3261 0.5227 0.0018 1
H H6 4 0.4965 0.1884 0.6384 1
C C7 4 0.0274 0.7042 0.5610 1
C C8 4 0.1618 0.1297 0.4888 1
N N9 4 0.0792 0.2389 0.4016 1
N N10 4 0.1271 0.6469 0.5332 1
N N11 4 0.1486 0.0921 0.6236 1
N N12 4 0.2576 0.0543 0.4360 1
O O13 4 0.3668 0.5762 0.3484 1
O O14 4 0.3791 0.0756 0.1750 1
O O15 4 0.4284 0.6965 0.1238 1
] | 4.636 | 0.028 | 0.6543 | 0.0345 |
MP | Cr3(FeO6)2 | data_[Cr12Fe8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.5291]
_cell_length_b [9.1207]
_cell_length_c [9.0133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Cr3(FeO6)2]
_chemical_formula_sum '[Cr12 Fe8 O48]'
_cell_volume [1029.9974]
_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
[
Cr Cr0 8 0.1438 0.1028 0.8938 1
Cr Cr1 4 0.0000 0.4624 0.2500 1
Fe Fe2 8 0.1230 0.2505 0.5302 1
O O3 8 0.0198 0.1509 0.9356 1
O O4 8 0.0683 0.4320 0.6340 1
O O5 8 0.0849 0.3558 0.3424 1
O O6 8 0.1588 0.0786 0.4012 1
O O7 8 0.1727 0.1601 0.7234 1
O O8 8 0.2269 0.1776 0.0170 1
] | 1.786 | 0.003 | 0.4305 | 0.0058 |
MP | YTmO3 | data_[Y4Tm4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9227]
_cell_length_b [8.3053]
_cell_length_c [5.6643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YTmO3]
_chemical_formula_sum '[Y4 Tm4 O12]'
_cell_volume [278.6213]
_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 0.0530 0.2500 0.9846 1
Tm Tm1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1861 0.5751 0.1828 1
O O3 4 0.0776 0.7500 0.6449 1
] | 4.582 | 0.089 | 0.6513 | 0.0849 |
MP | Na4Al3Si3ClO12 | data_[Na8Al6Si6Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.7212]
_cell_length_b [8.9889]
_cell_length_c [8.9635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8461]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na4Al3Si3ClO12]
_chemical_formula_sum '[Na8 Al6 Si6 Cl2 O24]'
_cell_volume [726.7103]
_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 0.1759 0.8211 0.3583 1
Na Na1 4 0.1818 0.1796 0.0087 1
Al Al2 4 0.2485 0.4993 0.2530 1
Al Al3 2 0.0000 0.7481 0.5000 1
Si Si4 4 0.0047 0.5009 0.7533 1
Si Si5 2 0.0000 0.2536 0.5000 1
Cl Cl6 2 0.0000 0.9992 0.0000 1
O O7 4 0.0553 0.3597 0.4137 1
O O8 4 0.0683 0.6356 0.7154 1
O O9 4 0.1361 0.5600 0.2907 1
O O10 4 0.1403 0.4381 0.9912 1
O O11 4 0.1428 0.1561 0.6954 1
O O12 4 0.1498 0.8492 0.5838 1
] | 4.339 | 0.024 | 0.6378 | 0.0305 |
MP | GeO2 | data_[Ge4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [4.7662]
_cell_length_b [4.7662]
_cell_length_c [4.7662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [GeO2]
_chemical_formula_sum '[Ge4 O8]'
_cell_volume [108.2705]
_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 0.0000 0.0000 0.0000 1
O O1 8 0.1569 0.6569 0.8431 1
] | 0.794 | 0.304 | 0.2747 | 0.2107 |
MP | K2Cd3H10S4O21 | data_[K8Cd12H40S16O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [20.7256]
_cell_length_b [10.0804]
_cell_length_c [10.2181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4746]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Cd3H10S4O21]
_chemical_formula_sum '[K8 Cd12 H40 S16 O84]'
_cell_volume [2111.4687]
_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 0.2502 0.0096 0.7238 1
K K1 4 0.3865 0.2355 0.1365 1
Cd Cd2 4 0.1704 0.1219 0.0825 1
Cd Cd3 4 0.1729 0.6740 0.7960 1
Cd Cd4 4 0.4356 0.6957 0.6212 1
H H5 4 0.0541 0.1011 0.3949 1
H H6 4 0.0547 0.5774 0.5233 1
H H7 4 0.0689 0.1593 0.5804 1
H H8 4 0.0742 0.7210 0.0836 1
H H9 4 0.0745 0.6603 0.0408 1
H H10 4 0.0796 0.0006 0.2109 1
H H11 4 0.1063 0.1899 0.7229 1
H H12 4 0.3399 0.0268 0.3366 1
H H13 4 0.3606 0.6779 0.8298 1
H H14 4 0.4982 0.6580 0.0052 1
S S15 4 0.0730 0.5277 0.3297 1
S S16 4 0.2534 0.1668 0.3954 1
S S17 4 0.2669 0.6716 0.5469 1
S S18 4 0.4352 0.5410 0.3038 1
O O19 4 0.0288 0.5087 0.2078 1
O O20 4 0.0306 0.5913 0.4290 1
O O21 4 0.0982 0.1019 0.8880 1
O O22 4 0.1077 0.5458 0.6565 1
O O23 4 0.1095 0.1959 0.6275 1
O O24 4 0.1292 0.6164 0.3213 1
O O25 4 0.1704 0.5746 0.9916 1
O O26 4 0.1923 0.1922 0.3045 1
O O27 4 0.2126 0.7404 0.6047 1
O O28 4 0.2472 0.2180 0.5304 1
O O29 4 0.2590 0.5258 0.5580 1
O O30 4 0.2645 0.7121 0.4067 1
O O31 4 0.2661 0.0195 0.4035 1
O O32 4 0.3098 0.2309 0.3474 1
O O33 4 0.3288 0.7173 0.6262 1
O O34 4 0.3782 0.0059 0.2917 1
O O35 4 0.3823 0.5126 0.1948 1
O O36 4 0.4000 0.6215 0.8516 1
O O37 4 0.4078 0.5981 0.4194 1
O O38 4 0.4704 0.0862 0.8452 1
O O39 4 0.4831 0.6399 0.2592 1
] | 0.074 | 0.461 | 0.0511 | 0.2803 |
MP | Rb2LiC3S3(OF)9 | data_[Rb8Li4C12S12O36F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4261]
_cell_length_b [16.5947]
_cell_length_c [20.7359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2LiC3S3(OF)9]
_chemical_formula_sum '[Rb8 Li4 C12 S12 O36 F36]'
_cell_volume [1804.9947]
_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 0.1741 0.6582 0.7766 1
Rb Rb1 4 0.4637 0.6245 0.9876 1
Li Li2 4 0.0442 0.7323 0.0750 1
C C3 4 0.1933 0.1414 0.1102 1
C C4 4 0.2986 0.5519 0.1939 1
C C5 4 0.4509 0.0896 0.9028 1
S S6 4 0.0970 0.5330 0.1075 1
S S7 4 0.1345 0.2495 0.5896 1
S S8 4 0.3975 0.1930 0.8658 1
O O9 4 0.0010 0.1136 0.4149 1
O O10 4 0.0968 0.5233 0.8830 1
O O11 4 0.1137 0.7339 0.8978 1
O O12 4 0.1341 0.2451 0.5187 1
O O13 4 0.1345 0.2118 0.8672 1
O O14 4 0.2751 0.5015 0.0716 1
O O15 4 0.3482 0.2073 0.6334 1
O O16 4 0.4102 0.7429 0.5890 1
O O17 4 0.4302 0.1831 0.7988 1
F F18 4 0.0231 0.0951 0.0668 1
F F19 4 0.1580 0.5846 0.2326 1
F F20 4 0.1696 0.1267 0.1728 1
F F21 4 0.2759 0.0383 0.8658 1
F F22 4 0.3129 0.5637 0.5979 1
F F23 4 0.3995 0.0187 0.7227 1
F F24 4 0.4298 0.0889 0.9661 1
F F25 4 0.4315 0.1205 0.1077 1
F F26 4 0.4925 0.6025 0.1927 1
] | 5.966 | 0.152 | 0.7176 | 0.1274 |
MP | K8Rb2Hg15(GeS4)10 | data_[K8Rb2Hg15Ge10S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5491]
_cell_length_b [9.9238]
_cell_length_c [32.5867]
_cell_angle_alpha [93.1138]
_cell_angle_beta [94.1589]
_cell_angle_gamma [93.9021]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K8Rb2Hg15(GeS4)10]
_chemical_formula_sum '[K8 Rb2 Hg15 Ge10 S40]'
_cell_volume [2103.6585]
_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 0.0661 0.7725 0.1272 1
K K1 1 0.1764 0.2275 0.8122 1
K K2 1 0.2661 0.7724 0.3272 1
K K3 1 0.3764 0.2275 0.0122 1
K K4 1 0.4661 0.7725 0.5272 1
Rb Rb5 1 0.5766 0.2271 0.2122 1
K K6 1 0.6661 0.7725 0.7272 1
Rb Rb7 1 0.7766 0.2271 0.4122 1
K K8 1 0.8661 0.7725 0.9272 1
K K9 1 0.9764 0.2275 0.6122 1
Hg Hg10 1 0.0185 0.9999 0.4954 1
Hg Hg11 1 0.0745 0.5001 0.2314 1
Hg Hg12 1 0.0873 0.5000 0.7282 1
Hg Hg13 1 0.2185 0.0000 0.6954 1
Hg Hg14 1 0.2746 0.5001 0.4314 1
Hg Hg15 1 0.2873 0.5000 0.9282 1
Hg Hg16 1 0.4185 0.0000 0.8954 1
Hg Hg17 1 0.4744 0.5000 0.6314 1
Hg Hg18 1 0.4872 0.5001 0.1281 1
Hg Hg19 1 0.6185 1.0000 0.0953 1
Hg Hg20 1 0.6744 0.5000 0.8314 1
Hg Hg21 1 0.6872 0.5001 0.3281 1
Hg Hg22 1 0.8185 0.9998 0.2954 1
Hg Hg23 1 0.8744 0.5000 0.0314 1
Hg Hg24 1 0.8873 0.5000 0.5282 1
Ge Ge25 1 0.0103 0.2735 0.1142 1
Ge Ge26 1 0.0495 0.7265 0.6208 1
Ge Ge27 1 0.2104 0.2736 0.3142 1
Ge Ge28 1 0.2495 0.7265 0.8208 1
Ge Ge29 1 0.4105 0.2736 0.5143 1
Ge Ge30 1 0.4495 0.7265 0.0208 1
Ge Ge31 1 0.6103 0.2735 0.7143 1
Ge Ge32 1 0.6495 0.7266 0.2208 1
Ge Ge33 1 0.8104 0.2735 0.9143 1
Ge Ge34 1 0.8495 0.7266 0.4208 1
S S35 1 0.0847 0.2582 0.2479 1
S S36 1 0.0979 0.0798 0.3434 1
S S37 1 0.1116 0.5428 0.8454 1
S S38 1 0.1201 0.4572 0.3467 1
S S39 1 0.1314 0.9197 0.8493 1
S S40 1 0.1526 0.7393 0.7531 1
S S41 1 0.1549 0.2607 0.9201 1
S S42 1 0.1938 0.7421 0.4326 1
S S43 1 0.2849 0.2582 0.4480 1
S S44 1 0.2969 0.0802 0.5436 1
S S45 1 0.3117 0.5428 0.0454 1
S S46 1 0.3200 0.4572 0.5467 1
S S47 1 0.3314 0.9197 0.0493 1
S S48 1 0.3526 0.7393 0.9531 1
S S49 1 0.3538 0.2610 0.1196 1
S S50 1 0.3938 0.7421 0.6326 1
S S51 1 0.4848 0.2580 0.6478 1
S S52 1 0.4969 0.0802 0.7436 1
S S53 1 0.5114 0.5438 0.2455 1
S S54 1 0.5200 0.4572 0.7467 1
S S55 1 0.5313 0.9187 0.2495 1
S S56 1 0.5526 0.7393 0.1531 1
S S57 1 0.5538 0.2610 0.3199 1
S S58 1 0.5938 0.7421 0.8326 1
S S59 1 0.6848 0.2580 0.8478 1
S S60 1 0.6969 0.0802 0.9436 1
S S61 1 0.7113 0.5438 0.4455 1
S S62 1 0.7200 0.4572 0.9467 1
S S63 1 0.7313 0.9187 0.4495 1
S S64 1 0.7526 0.7393 0.3531 1
S S65 1 0.7549 0.2607 0.5204 1
S S66 1 0.7938 0.7421 0.0326 1
S S67 1 0.8846 0.2580 0.0477 1
S S68 1 0.8978 0.0798 0.1434 1
S S69 1 0.9116 0.5428 0.6454 1
S S70 1 0.9201 0.4572 0.1467 1
S S71 1 0.9314 0.9197 0.6493 1
S S72 1 0.9526 0.7393 0.5531 1
S S73 1 0.9549 0.2607 0.7201 1
S S74 1 0.9938 0.7421 0.2326 1
] | 1.43 | 0.004 | 0.3839 | 0.0073 |
MP | KBiS(ClO2)2 | data_[K4Bi4S4Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.4331]
_cell_length_b [7.5021]
_cell_length_c [15.5590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KBiS(ClO2)2]
_chemical_formula_sum '[K4 Bi4 S4 Cl8 O16]'
_cell_volume [750.9068]
_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 0.0287 0.7980 0.1562 1
Bi Bi1 4 0.0144 0.6355 0.6169 1
S S2 4 0.0058 0.8163 0.3880 1
Cl Cl3 4 0.0698 0.8349 0.9478 1
Cl Cl4 4 0.1023 0.4940 0.7658 1
O O5 4 0.1191 0.1721 0.1513 1
O O6 4 0.1308 0.7534 0.4630 1
O O7 4 0.1425 0.4624 0.0849 1
O O8 4 0.1567 0.8942 0.3244 1
] | 4.205 | 0.0 | 0.6301 | 0.0 |
MP | UCl5 | data_[U2Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9134]
_cell_length_b [7.5458]
_cell_length_c [10.2672]
_cell_angle_alpha [108.5498]
_cell_angle_beta [91.0426]
_cell_angle_gamma [116.2038]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [UCl5]
_chemical_formula_sum '[U2 Cl10]'
_cell_volume [447.6013]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.1039 0.2118 0.2113 1
Cl Cl1 2 0.0622 0.8078 0.5796 1
Cl Cl2 2 0.1028 0.6182 0.8477 1
Cl Cl3 2 0.2302 0.1710 0.9575 1
Cl Cl4 2 0.3006 0.0233 0.2522 1
Cl Cl5 2 0.4319 0.5603 0.3265 1
] | 0.617 | 0.001 | 0.2349 | 0.0024 |
MP | K2LiCeBr6 | data_[K8Li4Ce4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.2213]
_cell_length_b [11.2213]
_cell_length_c [11.2213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2LiCeBr6]
_chemical_formula_sum '[K8 Li4 Ce4 Br24]'
_cell_volume [1412.9687]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Ce Ce2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2572 1
] | 0.292 | 0.058 | 0.142 | 0.061 |
MP | CaTe3O8 | data_[Ca4Te12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5880]
_cell_length_b [5.8041]
_cell_length_c [10.2391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaTe3O8]
_chemical_formula_sum '[Ca4 Te12 O32]'
_cell_volume [669.7366]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.4319 0.7500 1
Te Te1 8 0.2173 0.0918 0.3584 1
Te Te2 4 0.0000 0.0000 0.0000 1
O O3 8 0.0822 0.7764 0.6586 1
O O4 8 0.1039 0.0910 0.9071 1
O O5 8 0.1041 0.2366 0.6236 1
O O6 8 0.1806 0.3930 0.4101 1
] | 2.018 | 0.0 | 0.4571 | 0.0 |
MP | K2TlAsBr6 | data_[K8Tl4As4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5281]
_cell_length_b [11.5281]
_cell_length_c [11.5281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2TlAsBr6]
_chemical_formula_sum '[K8 Tl4 As4 Br24]'
_cell_volume [1532.0517]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2313 1
] | 1.571 | 0.053 | 0.4032 | 0.0569 |
MP | Na2TiZn2SiO7 | data_[Na16Ti8Zn16Si8O56]
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
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.2569]
_cell_length_b [20.3471]
_cell_length_c [11.8462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2TiZn2SiO7]
_chemical_formula_sum '[Na16 Ti8 Zn16 Si8 O56]'
_cell_volume [1267.1057]
_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 8 0.2355 0.0024 0.8239 1
Na Na1 8 0.2446 0.1711 0.3360 1
Ti Ti2 8 0.2100 0.1649 0.8150 1
Zn Zn3 8 0.2140 0.0700 0.5763 1
Zn Zn4 8 0.2468 0.7392 0.0803 1
Si Si5 8 0.2215 0.0880 0.0709 1
O O6 8 0.0484 0.2133 0.6947 1
O O7 8 0.0858 0.6092 0.7030 1
O O8 8 0.0906 0.5831 0.4389 1
O O9 8 0.1031 0.2250 0.9300 1
O O10 8 0.1537 0.5977 0.9410 1
O O11 8 0.1668 0.5213 0.1314 1
O O12 8 0.2002 0.6515 0.1488 1
] | 3.024 | 0.001 | 0.5501 | 0.0024 |
MP | Li2IBr | data_[Li2I1Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3969]
_cell_length_b [4.3969]
_cell_length_c [7.0919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Li2IBr]
_chemical_formula_sum '[Li2 I1 Br1]'
_cell_volume [118.7383]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0210 1
Li Li1 1 0.6667 0.3333 0.4813 1
I I2 1 0.0000 0.0000 0.6252 1
Br Br3 1 0.6667 0.3333 0.1225 1
] | 4.134 | 0.011 | 0.6259 | 0.0164 |
MP | Li9Fe23O32 | data_[Li18Fe46O64]
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
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.1492]
_cell_length_b [12.1581]
_cell_length_c [8.5549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li9Fe23O32]
_chemical_formula_sum '[Li18 Fe46 O64]'
_cell_volume [1263.6569]
_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 0.1280 0.7486 0.7494 1
Li Li1 4 0.2474 0.3749 0.4984 1
Li Li2 4 0.2489 0.6264 0.9975 1
Li Li3 2 0.0000 0.1284 0.5000 1
Li Li4 2 0.0000 0.3719 0.5000 1
Li Li5 2 0.0000 0.3744 0.0000 1
Fe Fe6 4 0.1247 0.4969 0.2528 1
Fe Fe7 4 0.1250 0.5029 0.7494 1
Fe Fe8 4 0.1265 0.2525 0.7386 1
Fe Fe9 4 0.1276 0.7488 0.2516 1
Fe Fe10 4 0.1287 0.0007 0.2525 1
Fe Fe11 4 0.1295 0.9950 0.7460 1
Fe Fe12 4 0.1301 0.2527 0.2587 1
Fe Fe13 4 0.2446 0.3738 0.0008 1
Fe Fe14 4 0.2465 0.1258 0.4984 1
Fe Fe15 2 0.0000 0.1324 0.0000 1
Fe Fe16 2 0.0000 0.6202 0.0000 1
Fe Fe17 2 0.0000 0.6226 0.5000 1
Fe Fe18 2 0.0000 0.8734 0.0000 1
Fe Fe19 2 0.0000 0.8768 0.5000 1
O O20 4 0.0016 0.8752 0.7501 1
O O21 4 0.0019 0.6256 0.7548 1
O O22 4 0.0027 0.3652 0.7492 1
O O23 4 0.0029 0.1320 0.7587 1
O O24 4 0.1149 0.7483 0.4966 1
O O25 4 0.1151 0.9993 0.0046 1
O O26 4 0.1168 0.7530 0.0030 1
O O27 4 0.1197 0.5084 0.4944 1
O O28 4 0.1212 0.9947 0.4945 1
O O29 4 0.1213 0.2449 0.0038 1
O O30 4 0.1225 0.5036 0.0063 1
O O31 4 0.1248 0.2504 0.4974 1
O O32 4 0.2413 0.1303 0.7511 1
O O33 4 0.2422 0.3704 0.7505 1
O O34 4 0.2472 0.1295 0.2480 1
O O35 4 0.2483 0.3702 0.2503 1
] | 1.109 | 0.039 | 0.334 | 0.0447 |
MP | SiO2 | data_[Si8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.0070]
_cell_length_b [8.3457]
_cell_length_c [5.4934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7078]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si8 O16]'
_cell_volume [316.6482]
_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
[
Si Si0 4 0.0534 0.4242 0.9205 1
Si Si1 4 0.4937 0.4493 0.4939 1
O O2 4 0.1063 0.0137 0.2746 1
O O3 4 0.2885 0.4516 0.9642 1
O O4 4 0.4739 0.0343 0.1298 1
O O5 4 0.4793 0.2559 0.4666 1
] | 5.354 | 0.081 | 0.6903 | 0.079 |
MP | KFeCo(PO4)2 | data_[K4Fe4Co4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2211]
_cell_length_b [14.6317]
_cell_length_c [9.3914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KFeCo(PO4)2]
_chemical_formula_sum '[K4 Fe4 Co4 P8 O32]'
_cell_volume [693.9139]
_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 0.1790 0.1749 0.3158 1
Fe Fe1 4 0.2256 0.6282 0.8817 1
Co Co2 4 0.2436 0.0477 0.9633 1
P P3 4 0.2558 0.6727 0.5379 1
P P4 4 0.3097 0.0070 0.6766 1
O O5 4 0.0638 0.0489 0.7237 1
O O6 4 0.0892 0.5864 0.4694 1
O O7 4 0.1172 0.7445 0.9448 1
O O8 4 0.2214 0.5796 0.0838 1
O O9 4 0.2308 0.6890 0.6963 1
O O10 4 0.4157 0.0800 0.5860 1
O O11 4 0.4531 0.1662 0.9676 1
O O12 4 0.4913 0.0151 0.1759 1
] | 2.164 | 0.003 | 0.4727 | 0.0058 |
MP | HgNO3 | data_[Hg8N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.3744]
_cell_length_b [8.7182]
_cell_length_c [12.2875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [HgNO3]
_chemical_formula_sum '[Hg8 N8 O24]'
_cell_volume [681.0677]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.1801 0.3382 0.3593 1
Hg Hg1 2 0.1923 0.9532 0.6772 1
Hg Hg2 2 0.2802 0.4926 0.8169 1
Hg Hg3 2 0.3466 0.9748 0.0871 1
N N4 2 0.0030 0.8369 0.9401 1
N N5 2 0.0638 0.8689 0.3272 1
N N6 2 0.4608 0.6014 0.1784 1
N N7 2 0.4985 0.6213 0.5533 1
O O8 2 0.0152 0.9364 0.0216 1
O O9 2 0.0420 0.9968 0.2662 1
O O10 2 0.0933 0.2829 0.6707 1
O O11 2 0.1710 0.7934 0.9026 1
O O12 2 0.1751 0.2943 0.0951 1
O O13 2 0.2359 0.8462 0.3764 1
O O14 2 0.2836 0.6507 0.1480 1
O O15 2 0.3447 0.5349 0.5418 1
O O16 2 0.3527 0.1266 0.5077 1
O O17 2 0.3769 0.1234 0.8713 1
O O18 2 0.4788 0.5225 0.2707 1
O O19 2 0.4919 0.2165 0.3616 1
] | 2.569 | 0.0 | 0.5119 | 0.0 |
MP | Al2RhC4Cl7O4 | data_[Al4Rh2C8Cl14O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8240]
_cell_length_b [9.8826]
_cell_length_c [10.3570]
_cell_angle_alpha [76.4808]
_cell_angle_beta [76.0733]
_cell_angle_gamma [66.1570]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al2RhC4Cl7O4]
_chemical_formula_sum '[Al4 Rh2 C8 Cl14 O8]'
_cell_volume [882.0690]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.1695 0.8035 0.1768 1
Al Al1 2 0.2996 0.4332 0.4188 1
Rh Rh2 1 0.0000 0.5000 0.0000 1
Rh Rh3 1 0.5000 0.0000 0.5000 1
C C4 2 0.0612 0.6455 0.8579 1
C C5 2 0.2100 0.3583 0.9779 1
C C6 2 0.3003 0.9928 0.5122 1
C C7 2 0.4658 0.9777 0.6979 1
Cl Cl8 2 0.0626 0.1214 0.8406 1
Cl Cl9 2 0.1800 0.6849 0.3959 1
Cl Cl10 2 0.1883 0.3482 0.3213 1
Cl Cl11 2 0.2448 0.9785 0.1748 1
Cl Cl12 2 0.2628 0.3658 0.6316 1
Cl Cl13 2 0.3148 0.6467 0.0471 1
Cl Cl14 2 0.4677 0.6193 0.6634 1
O O15 2 0.0959 0.7294 0.7743 1
O O16 2 0.1845 0.9868 0.5216 1
O O17 2 0.3329 0.2773 0.9649 1
O O18 2 0.4454 0.9616 0.8128 1
] | 2.019 | 0.169 | 0.4572 | 0.1378 |
MP | NaAl3NiCl12 | data_[Na4Al12Ni4Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.8213]
_cell_length_b [12.2129]
_cell_length_c [12.6907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8373]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaAl3NiCl12]
_chemical_formula_sum '[Na4 Al12 Ni4 Cl48]'
_cell_volume [2050.3376]
_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 0.2907 0.7077 0.0170 1
Al Al1 4 0.0192 0.7469 0.8869 1
Al Al2 4 0.2780 0.5131 0.3238 1
Al Al3 4 0.3891 0.0803 0.3249 1
Ni Ni4 4 0.2143 0.2378 0.7587 1
Cl Cl5 4 0.0636 0.1621 0.2607 1
Cl Cl6 4 0.1027 0.6475 0.5142 1
Cl Cl7 4 0.1123 0.1689 0.5808 1
Cl Cl8 4 0.1200 0.6256 0.8574 1
Cl Cl9 4 0.1632 0.0924 0.8603 1
Cl Cl10 4 0.2088 0.6337 0.2040 1
Cl Cl11 4 0.2759 0.1147 0.1674 1
Cl Cl12 4 0.3186 0.1769 0.4283 1
Cl Cl13 4 0.3523 0.1145 0.7536 1
Cl Cl14 4 0.3735 0.5869 0.4700 1
Cl Cl15 4 0.4007 0.5891 0.8669 1
Cl Cl16 4 0.4700 0.6478 0.1832 1
] | 1.425 | 0.0 | 0.3831 | 0.0 |
MP | Li2MnV3O8 | data_[Li4Mn2V6O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2766]
_cell_length_b [5.9947]
_cell_length_c [5.9105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2MnV3O8]
_chemical_formula_sum '[Li4 Mn2 V6 O16]'
_cell_volume [299.1072]
_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 0.1293 0.0000 0.8817 1
Mn Mn1 2 0.0000 0.5000 0.0000 1
V V2 4 0.2500 0.2500 0.5000 1
V V3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0052 0.2801 0.2503 1
O O5 4 0.2278 0.5000 0.7093 1
O O6 4 0.2314 0.5000 0.2527 1
] | 0.538 | 0.053 | 0.2151 | 0.0569 |
MP | RbY(WO4)2 | data_[Rb4Y4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9256]
_cell_length_b [10.6739]
_cell_length_c [7.5074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.1241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbY(WO4)2]
_chemical_formula_sum '[Rb4 Y4 W8 O32]'
_cell_volume [669.4535]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1996 0.7500 1
Y Y1 4 0.0000 0.2242 0.2500 1
W W2 8 0.1942 0.4947 0.2187 1
O O3 8 0.0196 0.3899 0.4665 1
O O4 8 0.1309 0.0847 0.1921 1
O O5 8 0.1872 0.4334 0.9405 1
O O6 8 0.2180 0.1567 0.6248 1
] | 3.412 | 0.0 | 0.579 | 0.0 |
MP | Sr(HO)2 | data_[Sr4H8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.9969]
_cell_length_b [6.0779]
_cell_length_c [10.0721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Sr(HO)2]
_chemical_formula_sum '[Sr4 H8 O8]'
_cell_volume [244.6771]
_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 2 0.0000 0.1602 0.6605 1
Sr Sr1 2 0.5000 0.3465 0.3412 1
H H2 2 0.0000 0.0644 0.9081 1
H H3 2 0.0000 0.3739 0.9666 1
H H4 2 0.5000 0.0889 0.0387 1
H H5 2 0.5000 0.4261 0.0910 1
O O6 2 0.0000 0.0971 0.4007 1
O O7 2 0.0000 0.3833 0.8694 1
O O8 2 0.5000 0.1051 0.1354 1
O O9 2 0.5000 0.4138 0.6046 1
] | 4.188 | 0.002 | 0.6291 | 0.0042 |
MP | Mg2Mn3O6 | data_[Mg4Mn6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.7186]
_cell_length_b [2.9467]
_cell_length_c [5.4662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5046]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2Mn3O6]
_chemical_formula_sum '[Mg4 Mn6 O12]'
_cell_volume [248.0995]
_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 4 0.1759 0.0000 0.5877 1
Mn Mn1 4 0.1465 0.5000 0.0863 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
O O3 4 0.0921 0.5000 0.4128 1
O O4 4 0.1005 0.0000 0.8647 1
O O5 4 0.2303 0.0000 0.2606 1
] | 0.139 | 0.111 | 0.0826 | 0.1005 |
MP | NaH12AuC4(SO3)4 | data_[Na1H12Au1C4S4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6317]
_cell_length_b [9.1232]
_cell_length_c [10.1754]
_cell_angle_alpha [71.4789]
_cell_angle_beta [74.6488]
_cell_angle_gamma [76.2719]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaH12AuC4(SO3)4]
_chemical_formula_sum '[Na1 H12 Au1 C4 S4 O12]'
_cell_volume [471.2795]
_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 0.5000 0.5000 1
H H1 2 0.2586 0.0654 0.7909 1
H H2 2 0.2939 0.5116 0.8569 1
H H3 2 0.3366 0.6923 0.8748 1
H H4 2 0.3458 0.1762 0.8832 1
H H5 2 0.4267 0.6567 0.7022 1
H H6 2 0.4449 0.9976 0.1528 1
Au Au7 1 0.0000 0.0000 0.5000 1
C C8 2 0.2955 0.6366 0.8046 1
C C9 2 0.4149 0.1028 0.8096 1
S S10 2 0.0102 0.2807 0.2234 1
S S11 2 0.4450 0.7783 0.3543 1
O O12 2 0.0006 0.1013 0.2905 1
O O13 2 0.0629 0.3476 0.3222 1
O O14 2 0.1801 0.2925 0.0867 1
O O15 2 0.2358 0.7257 0.3351 1
O O16 2 0.3578 0.8880 0.4545 1
O O17 2 0.3586 0.3404 0.5882 1
] | 2.233 | 0.307 | 0.4798 | 0.2122 |
MP | Mg(InS2)2 | data_[Mg4In8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.9420]
_cell_length_b [8.9420]
_cell_length_c [8.6396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Mg(InS2)2]
_chemical_formula_sum '[Mg4 In8 S16]'
_cell_volume [690.8173]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
In In1 8 0.1157 0.2500 0.6250 1
S S2 16 0.0006 0.7434 0.8874 1
] | 2.007 | 0.061 | 0.4559 | 0.0635 |
MP | As2PHO6 | data_[As8P4H4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9466]
_cell_length_b [11.2229]
_cell_length_c [11.8555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7751]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2PHO6]
_chemical_formula_sum '[As8 P4 H4 O24]'
_cell_volume [626.7454]
_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
[
As As0 4 0.1629 0.1400 0.3766 1
As As1 4 0.4092 0.1037 0.1569 1
P P2 4 0.3616 0.6798 0.6491 1
H H3 4 0.3556 0.0357 0.6966 1
O O4 4 0.0450 0.7228 0.6255 1
O O5 4 0.1162 0.1200 0.2204 1
O O6 4 0.3231 0.5533 0.5909 1
O O7 4 0.3336 0.5534 0.2028 1
O O8 4 0.4749 0.1770 0.7204 1
O O9 4 0.4959 0.2383 0.4243 1
] | 4.241 | 0.044 | 0.6322 | 0.0492 |
MP | CuH12Se(NO)4 | data_[Cu4H48Se4N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8234]
_cell_length_b [11.1055]
_cell_length_c [12.1352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH12Se(NO)4]
_chemical_formula_sum '[Cu4 H48 Se4 N16 O16]'
_cell_volume [949.5402]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2810 0.7281 0.5428 1
H H1 4 0.0180 0.1722 0.6141 1
H H2 4 0.0748 0.0816 0.1226 1
H H3 4 0.0899 0.7288 0.8067 1
H H4 4 0.0993 0.0934 0.0697 1
H H5 4 0.1723 0.6061 0.8887 1
H H6 4 0.1875 0.1486 0.8858 1
H H7 4 0.2926 0.5621 0.1511 1
H H8 4 0.2934 0.5450 0.6701 1
H H9 4 0.3884 0.6605 0.2625 1
H H10 4 0.4246 0.0307 0.0591 1
H H11 4 0.4812 0.6312 0.7469 1
H H12 4 0.4966 0.1161 0.3160 1
Se Se13 4 0.2853 0.1691 0.4774 1
N N14 4 0.1131 0.6889 0.8880 1
N N15 4 0.3715 0.6397 0.1762 1
N N16 4 0.3975 0.5954 0.6628 1
N N17 4 0.4885 0.0321 0.8795 1
O O18 4 0.1088 0.2154 0.8929 1
O O19 4 0.2129 0.1122 0.5757 1
O O20 4 0.2760 0.0705 0.3730 1
O O21 4 0.4839 0.2487 0.5418 1
] | 0.498 | 0.35 | 0.2045 | 0.2325 |
MP | LiVPO4 | data_[Li6V6P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [7.5160]
_cell_length_b [7.5160]
_cell_length_c [9.7795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [LiVPO4]
_chemical_formula_sum '[Li6 V6 P6 O24]'
_cell_volume [478.4387]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0505 0.2525 0.2538 1
V V1 6 0.0547 0.5747 0.4761 1
P P2 2 0.0000 0.0000 0.0021 1
P P3 2 0.3333 0.6667 0.1766 1
P P4 2 0.3333 0.6667 0.7683 1
O O5 6 0.1026 0.8777 0.4459 1
O O6 6 0.1203 0.4973 0.8154 1
O O7 6 0.1704 0.7195 0.1275 1
O O8 2 0.0000 0.0000 0.1604 1
O O9 2 0.3333 0.6667 0.3408 1
O O10 2 0.3333 0.6667 0.6056 1
] | 2.527 | 0.065 | 0.508 | 0.0667 |
MP | CsMgCoF6 | data_[Cs4Mg4Co4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2895]
_cell_length_b [7.4770]
_cell_length_c [10.4612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsMgCoF6]
_chemical_formula_sum '[Cs4 Mg4 Co4 F24]'
_cell_volume [570.1764]
_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 0.3798 1
Mg Mg1 4 0.2500 0.2500 0.7500 1
Co Co2 4 0.0000 0.0000 0.0000 1
F F3 16 0.1846 0.0541 0.8781 1
F F4 4 0.0000 0.2500 0.0672 1
F F5 4 0.0000 0.2500 0.6796 1
] | 1.975 | 0.0 | 0.4524 | 0.0 |
MP | Li6CrN4 | data_[Li12Cr2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [6.4853]
_cell_length_b [6.4853]
_cell_length_c [4.8942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Li6CrN4]
_chemical_formula_sum '[Li12 Cr2 N8]'
_cell_volume [205.8452]
_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 0.2158 0.2158 0.5000 1
Li Li1 4 0.0000 0.5000 0.3971 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
N N3 8 0.0000 0.2326 0.1885 1
] | 1.44 | 0.0 | 0.3853 | 0.0 |
MP | Rb2TaAgS4 | data_[Rb16Ta8Ag8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.0056]
_cell_length_b [13.9670]
_cell_length_c [24.0996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Rb2TaAgS4]
_chemical_formula_sum '[Rb16 Ta8 Ag8 S32]'
_cell_volume [2021.4892]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 16 0.0000 0.0000 0.1792 1
Ta Ta1 8 0.0000 0.0000 0.0000 1
Ag Ag2 8 0.0000 0.0000 0.5000 1
S S3 32 0.0368 0.1519 0.3055 1
] | 2.545 | 0.0 | 0.5097 | 0.0 |
MP | SiO2 | data_[Si24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.2830]
_cell_length_b [22.0803]
_cell_length_c [11.4103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si24 O48]'
_cell_volume [1331.0266]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.1330 0.2293 1
Si Si1 4 0.0000 0.1724 0.7260 1
Si Si2 4 0.0000 0.2079 0.9913 1
Si Si3 4 0.0000 0.3128 0.6462 1
Si Si4 4 0.0000 0.3719 0.3993 1
Si Si5 2 0.0000 0.0000 0.3048 1
Si Si6 2 0.0000 0.5000 0.5317 1
O O7 8 0.2495 0.1556 0.2995 1
O O8 8 0.2497 0.3629 0.3189 1
O O9 4 0.0000 0.0596 0.2211 1
O O10 4 0.0000 0.1590 0.0968 1
O O11 4 0.0000 0.1714 0.8682 1
O O12 4 0.0000 0.2413 0.6762 1
O O13 4 0.0000 0.3217 0.5046 1
O O14 4 0.0000 0.4403 0.4499 1
O O15 4 0.2496 0.0000 0.3869 1
O O16 4 0.2500 0.2500 0.0000 1
] | 5.557 | 0.018 | 0.6997 | 0.0243 |
MP | MnTlCuSe2 | data_[Mn2Tl2Cu2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.0246]
_cell_length_b [4.0246]
_cell_length_c [14.3166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [MnTlCuSe2]
_chemical_formula_sum '[Mn2 Tl2 Cu2 Se4]'
_cell_volume [231.8905]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.5000 0.2500 1
Tl Tl1 2 0.0000 0.0000 0.0000 1
Cu Cu2 2 0.0000 0.5000 0.7500 1
Se Se3 4 0.0000 0.0000 0.3585 1
] | 0.005 | 0.0 | 0.0061 | 0.0 |
MP | Al5BO9 | data_[Al20B4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.7309]
_cell_length_b [15.1570]
_cell_length_c [7.7657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Al5BO9]
_chemical_formula_sum '[Al20 B4 O36]'
_cell_volume [674.5533]
_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 8 0.2480 0.3841 0.4998 1
Al Al1 4 0.0000 0.2554 0.1849 1
Al Al2 4 0.0000 0.2966 0.8337 1
Al Al3 4 0.0000 0.4435 0.1832 1
B B4 4 0.0000 0.0156 0.7208 1
O O5 8 0.2099 0.0481 0.7848 1
O O6 8 0.2427 0.3097 0.7004 1
O O7 4 0.0000 0.0464 0.0931 1
O O8 4 0.0000 0.1911 0.9359 1
O O9 4 0.0000 0.3307 0.3682 1
O O10 4 0.0000 0.3517 0.0372 1
O O11 4 0.0000 0.4546 0.5718 1
] | 4.938 | 0.0 | 0.67 | 0.0 |
MP | Na5Li(PO4)2 | data_[Na40Li8P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2769]
_cell_length_b [14.9210]
_cell_length_c [10.2637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na5Li(PO4)2]
_chemical_formula_sum '[Na40 Li8 P16 O64]'
_cell_volume [1573.8541]
_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 8 0.0032 0.5022 0.7776 1
Na Na1 8 0.0096 0.1127 0.5157 1
Na Na2 8 0.2424 0.6049 0.7570 1
Na Na3 8 0.2463 0.6368 0.2749 1
Na Na4 4 0.2138 0.7500 0.9832 1
Na Na5 4 0.2323 0.7500 0.5662 1
Li Li6 8 0.0100 0.1398 0.9957 1
P P7 8 0.2488 0.0008 0.0053 1
P P8 4 0.0028 0.2500 0.7250 1
P P9 4 0.0204 0.2500 0.2523 1
O O10 8 0.0070 0.6629 0.1905 1
O O11 8 0.0452 0.6661 0.6884 1
O O12 8 0.1439 0.5683 0.9589 1
O O13 8 0.1477 0.5110 0.3944 1
O O14 8 0.1804 0.0317 0.6304 1
O O15 8 0.1818 0.0926 0.0346 1
O O16 4 0.0025 0.2500 0.1003 1
O O17 4 0.1118 0.7500 0.3755 1
O O18 4 0.1343 0.2500 0.6486 1
O O19 4 0.1697 0.2500 0.2840 1
] | 4.519 | 0.001 | 0.6479 | 0.0024 |
MP | RbCe(ClO)4 | data_[Rb2Ce2Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.4136]
_cell_length_b [8.8863]
_cell_length_c [7.4276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [RbCe(ClO)4]
_chemical_formula_sum '[Rb2 Ce2 Cl8 O8]'
_cell_volume [489.3246]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.9137 1
Ce Ce1 2 0.0000 0.5000 0.5361 1
Cl Cl2 4 0.1277 0.3427 0.8230 1
Cl Cl3 4 0.1738 0.1833 0.3992 1
O O4 4 0.0578 0.5557 0.2238 1
O O5 4 0.2439 0.3589 0.4242 1
] | 0.929 | 0.529 | 0.3017 | 0.3069 |
MP | Ce(TeO3)2 | data_[Ce4Te8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1265]
_cell_length_b [11.3302]
_cell_length_c [8.6085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6901]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ce(TeO3)2]
_chemical_formula_sum '[Ce4 Te8 O24]'
_cell_volume [571.5290]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.2614 0.5914 0.5015 1
Te Te1 4 0.1891 0.2236 0.9309 1
Te Te2 4 0.2677 0.5814 0.0407 1
O O3 4 0.0060 0.5985 0.5905 1
O O4 4 0.0257 0.2468 0.6650 1
O O5 4 0.1362 0.5975 0.1825 1
O O6 4 0.3880 0.0976 0.9602 1
O O7 4 0.4385 0.7243 0.1242 1
O O8 4 0.4784 0.5220 0.7959 1
] | 1.451 | 0.011 | 0.3868 | 0.0164 |
MP | CsC2S2N(O2F3)2 | data_[Cs8C16S16N8O32F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.0194]
_cell_length_b [7.1403]
_cell_length_c [13.8001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsC2S2N(O2F3)2]
_chemical_formula_sum '[Cs8 C16 S16 N8 O32 F48]'
_cell_volume [2266.2795]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2331 0.3782 0.3497 1
C C1 8 0.0759 0.4232 0.1198 1
C C2 8 0.0821 0.0452 0.8881 1
S S3 8 0.1528 0.3661 0.0880 1
S S4 8 0.1572 0.1382 0.9172 1
N N5 8 0.1481 0.3288 0.9742 1
O O6 8 0.1698 0.2083 0.1492 1
O O7 8 0.1795 0.1863 0.8237 1
O O8 8 0.1830 0.4582 0.6048 1
O O9 8 0.1855 0.0127 0.4715 1
F F10 8 0.0403 0.2753 0.1046 1
F F11 8 0.0482 0.1750 0.8427 1
F F12 8 0.0556 0.4301 0.5671 1
F F13 8 0.0573 0.0096 0.4702 1
F F14 8 0.0766 0.4690 0.2152 1
F F15 8 0.0867 0.1056 0.3292 1
] | 5.937 | 0.216 | 0.7164 | 0.165 |
MP | Li7MnN4 | data_[Li56Mn8N32]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [9.5793]
_cell_length_b [9.5793]
_cell_length_c [9.5793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Li7MnN4]
_chemical_formula_sum '[Li56 Mn8 N32]'
_cell_volume [879.0332]
_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 24 0.0183 0.2511 0.7612 1
Li Li1 12 0.0000 0.0000 0.2627 1
Li Li2 8 0.2320 0.2320 0.2320 1
Li Li3 6 0.0000 0.0000 0.5000 1
Li Li4 6 0.0000 0.5000 0.2500 1
Mn Mn5 6 0.0000 0.2500 0.5000 1
Mn Mn6 2 0.0000 0.0000 0.0000 1
N N7 24 0.1068 0.3564 0.3831 1
N N8 8 0.1095 0.1095 0.1095 1
] | 0.76 | 0.0 | 0.2675 | 0.0 |
MP | CeAsRh | data_[Ce2As2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
As 2.1800 1.1500 0.6600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.3100]
_cell_length_b [4.3100]
_cell_length_c [7.5939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CeAsRh]
_chemical_formula_sum '[Ce2 As2 Rh2]'
_cell_volume [122.1662]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
As As1 2 0.3333 0.6667 0.2500 1
Rh Rh2 2 0.3333 0.6667 0.7500 1
] | 0.036 | 0.004 | 0.0291 | 0.0073 |
MP | Nb3Se10Cl3 | data_[Nb12Se40Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8117]
_cell_length_b [19.2929]
_cell_length_c [12.5184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nb3Se10Cl3]
_chemical_formula_sum '[Nb12 Se40 Cl12]'
_cell_volume [1869.6779]
_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
[
Nb Nb0 4 0.1532 0.6488 0.1579 1
Nb Nb1 4 0.2456 0.5003 0.2507 1
Nb Nb2 4 0.3319 0.1484 0.3448 1
Se Se3 4 0.0466 0.1112 0.2144 1
Se Se4 4 0.0486 0.0740 0.7396 1
Se Se5 4 0.0822 0.0713 0.3955 1
Se Se6 4 0.2079 0.6133 0.3665 1
Se Se7 4 0.2128 0.5357 0.0428 1
Se Se8 4 0.4490 0.5858 0.1493 1
Se Se9 4 0.4600 0.5370 0.6296 1
Se Se10 4 0.4929 0.0875 0.1995 1
Se Se11 2 0.2667 0.7500 0.0298 1
Se Se12 2 0.3701 0.2500 0.1978 1
Se Se13 2 0.3952 0.7500 0.2092 1
Se Se14 2 0.4210 0.7500 0.6499 1
Cl Cl15 4 0.1085 0.1496 0.9848 1
Cl Cl16 4 0.4166 0.1490 0.5466 1
Cl Cl17 2 0.0179 0.2500 0.7731 1
Cl Cl18 2 0.1420 0.2500 0.3970 1
] | 1.168 | 0.0 | 0.3439 | 0.0 |
MP | NiTeO4 | data_[Ni2Te2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6083]
_cell_length_b [4.7432]
_cell_length_c [5.6294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiTeO4]
_chemical_formula_sum '[Ni2 Te2 O8]'
_cell_volume [137.4067]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.5000 0.0000 0.5000 1
Te Te1 2 0.0000 0.0000 0.0000 1
O O2 4 0.1473 0.7110 0.8338 1
O O3 4 0.3292 0.1765 0.1382 1
] | 0.276 | 0.0 | 0.1365 | 0.0 |
MP | BC2N | data_[B4C8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.1478]
_cell_length_b [5.1360]
_cell_length_c [4.1741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BC2N]
_chemical_formula_sum '[B4 C8 N4]'
_cell_volume [105.8755]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.1955 0.5000 0.3375 1
C C1 8 0.1496 0.2420 0.1153 1
N N2 4 0.2053 0.0000 0.3095 1
] | 2.468 | 0.642 | 0.5026 | 0.3474 |
MP | Li2Fe2C4Cl2O13 | data_[Li16Fe16C32Cl16O104]
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
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [14.5535]
_cell_length_b [23.7368]
_cell_length_c [8.3540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Li2Fe2C4Cl2O13]
_chemical_formula_sum '[Li16 Fe16 C32 Cl16 O104]'
_cell_volume [2885.9070]
_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 16 0.0896 0.4343 0.5045 1
Fe Fe1 16 0.0802 0.0488 0.7659 1
C C2 16 0.0428 0.3922 0.0597 1
C C3 16 0.0570 0.3644 0.2267 1
Cl Cl4 16 0.0571 0.2385 0.9432 1
O O5 16 0.0126 0.0666 0.5551 1
O O6 16 0.0179 0.3875 0.3440 1
O O7 16 0.0462 0.1272 0.2264 1
O O8 16 0.0883 0.3713 0.9463 1
O O9 16 0.0949 0.0513 0.2462 1
O O10 16 0.1085 0.3216 0.2314 1
O O11 8 0.0000 0.0000 0.8822 1
] | 0.026 | 0.675 | 0.0225 | 0.3586 |
MP | Mn3Sb5(IO3)3 | data_[Mn6Sb10I6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3109]
_cell_length_b [9.1759]
_cell_length_c [12.5634]
_cell_angle_alpha [78.4235]
_cell_angle_beta [85.2472]
_cell_angle_gamma [70.2502]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn3Sb5(IO3)3]
_chemical_formula_sum '[Mn6 Sb10 I6 O18]'
_cell_volume [883.2708]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0235 0.9676 0.1288 1
Mn Mn1 2 0.2915 0.0113 0.6468 1
Mn Mn2 2 0.3895 0.9092 0.9317 1
Sb Sb3 2 0.1185 0.8185 0.5002 1
Sb Sb4 2 0.1862 0.2669 0.9826 1
Sb Sb5 2 0.2068 0.6803 0.7970 1
Sb Sb6 2 0.2452 0.1562 0.2567 1
Sb Sb7 2 0.4724 0.7889 0.2419 1
I I8 2 0.0954 0.3241 0.6866 1
I I9 2 0.2835 0.6416 0.0748 1
I I10 2 0.4909 0.2949 0.4242 1
O O11 2 0.0310 0.2553 0.1371 1
O O12 2 0.0733 0.7644 0.6580 1
O O13 2 0.1373 0.0299 0.5172 1
O O14 2 0.1470 0.0628 0.9815 1
O O15 2 0.2226 0.9461 0.2320 1
O O16 2 0.2238 0.8909 0.8032 1
O O17 2 0.3535 0.2007 0.1065 1
O O18 2 0.4361 0.1438 0.9076 1
O O19 2 0.4964 0.9754 0.2910 1
] | 0.786 | 0.0 | 0.273 | 0.0 |
MP | Li3Fe2(OF)3 | data_[Li9Fe6O9F9]
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 [R3m]
_cell_length_a [3.2247]
_cell_length_b [3.2247]
_cell_length_c [40.9334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li3Fe2(OF)3]
_chemical_formula_sum '[Li9 Fe6 O9 F9]'
_cell_volume [368.6322]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.1285 1
Li Li1 3 0.0000 0.0000 0.7336 1
Li Li2 3 0.0000 0.0000 0.8563 1
Fe Fe3 3 0.0000 0.0000 0.2563 1
Fe Fe4 3 0.0000 0.0000 0.9974 1
O O5 3 0.0000 0.0000 0.3031 1
O O6 3 0.0000 0.0000 0.6848 1
O O7 3 0.0000 0.0000 0.9152 1
F F8 3 0.0000 0.0000 0.0814 1
F F9 3 0.0000 0.0000 0.2016 1
F F10 3 0.0000 0.0000 0.8095 1
] | 0.984 | 0.093 | 0.312 | 0.0879 |
MP | GdH2ClO2 | data_[Gd2H4Cl2O4]
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_1/m]
_cell_length_a [6.2078]
_cell_length_b [3.7845]
_cell_length_c [6.8045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [GdH2ClO2]
_chemical_formula_sum '[Gd2 H4 Cl2 O4]'
_cell_volume [148.7457]
_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 0.3035 0.7500 0.1264 1
H H1 2 0.1147 0.2500 0.7795 1
H H2 2 0.3069 0.7500 0.7002 1
Cl Cl3 2 0.2465 0.2500 0.4363 1
O O4 2 0.1007 0.2500 0.9181 1
O O5 2 0.4325 0.7500 0.8388 1
] | 3.037 | 0.0 | 0.5511 | 0.0 |
MP | GaH4NF4 | data_[Ga4H16N4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.3688]
_cell_length_b [5.3688]
_cell_length_c [12.9928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [GaH4NF4]
_chemical_formula_sum '[Ga4 H16 N4 F16]'
_cell_volume [374.5111]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.0000 0.0000 1
H H1 16 0.1097 0.3903 0.2035 1
N N2 4 0.0000 0.5000 0.2500 1
F F3 8 0.0000 0.0000 0.1436 1
F F4 8 0.1904 0.3096 0.0000 1
] | 5.16 | 0.008 | 0.681 | 0.0128 |
MP | Gd2Be2GeO7 | data_[Gd4Be4Ge2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Be 1.5700 1.0500 0.5900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.5171]
_cell_length_b [7.5171]
_cell_length_c [4.8683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Gd2Be2GeO7]
_chemical_formula_sum '[Gd4 Be4 Ge2 O14]'
_cell_volume [275.0944]
_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 4 0.1591 0.3409 0.9955 1
Be Be1 4 0.1351 0.6351 0.4535 1
Ge Ge2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0802 0.8281 0.2880 1
O O4 4 0.1415 0.6415 0.7802 1
O O5 2 0.0000 0.5000 0.3179 1
] | 3.281 | 0.0 | 0.5696 | 0.0 |
MP | Er4MnS7 | data_[Er8Mn2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.4910]
_cell_length_b [3.7757]
_cell_length_c [11.4129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Er4MnS7]
_chemical_formula_sum '[Er8 Mn2 S14]'
_cell_volume [521.3049]
_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 0.1952 0.5000 0.8040 1
Er Er1 2 0.3054 0.0000 0.2007 1
Er Er2 2 0.3861 0.5000 0.5689 1
Er Er3 2 0.4999 0.5000 0.0040 1
Mn Mn4 2 0.1133 0.0000 0.4211 1
S S5 2 0.0057 0.5000 0.4974 1
S S6 2 0.0390 0.0000 0.7844 1
S S7 2 0.1600 0.5000 0.0504 1
S S8 2 0.2339 0.5000 0.3541 1
S S9 2 0.2574 0.0000 0.6433 1
S S10 2 0.3404 0.0000 0.9489 1
S S11 2 0.4636 0.5000 0.2227 1
] | 0.555 | 0.018 | 0.2195 | 0.0243 |
MP | Mg5AlH21O17 | data_[Mg5Al1H21O17]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.1152]
_cell_length_b [8.0314]
_cell_length_c [16.0965]
_cell_angle_alpha [96.0804]
_cell_angle_beta [90.9183]
_cell_angle_gamma [100.9309]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg5AlH21O17]
_chemical_formula_sum '[Mg5 Al1 H21 O17]'
_cell_volume [392.9276]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0039 0.9943 0.6584 1
Mg Mg1 1 0.4856 0.9972 0.1670 1
Mg Mg2 1 0.4965 0.0041 0.4994 1
Mg Mg3 1 0.9842 0.9998 0.3342 1
Mg Mg4 1 0.9999 0.0059 0.9991 1
Al Al5 1 0.4998 0.9942 0.8283 1
H H6 1 0.1188 0.4989 0.6933 1
H H7 1 0.1539 0.5002 0.4735 1
H H8 1 0.1566 0.2499 0.8875 1
H H9 1 0.1742 0.2619 0.5655 1
H H10 1 0.1755 0.2523 0.2350 1
H H11 1 0.3058 0.5046 0.3829 1
H H12 1 0.4167 0.7372 0.5921 1
H H13 1 0.4228 0.7429 0.2659 1
H H14 1 0.4347 0.7574 0.9153 1
H H15 1 0.6254 0.2543 0.0810 1
H H16 1 0.6462 0.2428 0.7400 1
H H17 1 0.6619 0.5026 0.6526 1
H H18 1 0.6646 0.5011 0.8554 1
H H19 1 0.6797 0.5031 0.5407 1
H H20 1 0.6812 0.2553 0.4035 1
H H21 1 0.7167 0.5026 0.9510 1
H H22 1 0.7190 0.4967 0.3000 1
H H23 1 0.7825 0.5086 0.2075 1
H H24 1 0.8754 0.7436 0.1012 1
H H25 1 0.8890 0.7440 0.7557 1
H H26 1 0.9264 0.7481 0.4357 1
O O27 1 0.0351 0.5002 0.4134 1
O O28 1 0.0548 0.1319 0.2225 1
O O29 1 0.0695 0.1385 0.5652 1
O O30 1 0.0699 0.1258 0.8839 1
O O31 1 0.4004 0.5028 0.5669 1
O O32 1 0.4093 0.8623 0.2663 1
O O33 1 0.4381 0.8611 0.6073 1
O O34 1 0.4463 0.8800 0.9253 1
O O35 1 0.4982 0.4997 0.9066 1
O O36 1 0.5505 0.4971 0.2475 1
O O37 1 0.5547 0.1351 0.3941 1
O O38 1 0.5587 0.1190 0.7379 1
O O39 1 0.5638 0.1376 0.0554 1
O O40 1 0.8232 0.5073 0.7112 1
O O41 1 0.9134 0.8643 0.0964 1
O O42 1 0.9243 0.8685 0.4381 1
O O43 1 0.9380 0.8653 0.7797 1
] | 1.716 | 0.047 | 0.4219 | 0.0518 |
MP | TbPS4 | data_[Tb16P16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [10.8314]
_cell_length_b [10.8314]
_cell_length_c [19.1396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [TbPS4]
_chemical_formula_sum '[Tb16 P16 S64]'
_cell_volume [2245.4462]
_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
[
Tb Tb0 8 0.0000 0.0000 0.0000 1
Tb Tb1 8 0.0000 0.0000 0.2500 1
P P2 16 0.0381 0.2500 0.3750 1
S S3 32 0.0645 0.2467 0.9647 1
S S4 32 0.0880 0.1360 0.1276 1
] | 2.192 | 0.0 | 0.4756 | 0.0 |
MP | Na5Ni2P2(CO7)2 | data_[Na10Ni4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
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 [P-1]
_cell_length_a [5.1757]
_cell_length_b [8.8837]
_cell_length_c [13.3213]
_cell_angle_alpha [89.8382]
_cell_angle_beta [89.9764]
_cell_angle_gamma [88.4068]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na5Ni2P2(CO7)2]
_chemical_formula_sum '[Na10 Ni4 P4 C4 O28]'
_cell_volume [612.2702]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2257 0.9190 0.8745 1
Na Na1 2 0.2426 0.2536 0.5075 1
Na Na2 2 0.2490 0.2631 0.7435 1
Na Na3 2 0.2508 0.2660 0.2452 1
Na Na4 2 0.2545 0.2719 0.0033 1
Ni Ni5 2 0.2221 0.6526 0.1259 1
Ni Ni6 2 0.2233 0.6513 0.6233 1
P P7 2 0.2811 0.5775 0.3752 1
P P8 2 0.2838 0.5834 0.8747 1
C C9 2 0.2855 0.9354 0.1251 1
C C10 2 0.2861 0.9230 0.6242 1
O O11 2 0.0583 0.8762 0.1244 1
O O12 2 0.0618 0.8589 0.6236 1
O O13 2 0.1386 0.4263 0.3766 1
O O14 2 0.1436 0.4325 0.8733 1
O O15 2 0.2098 0.6812 0.9679 1
O O16 2 0.2114 0.6837 0.7823 1
O O17 2 0.2153 0.6741 0.4681 1
O O18 2 0.2163 0.6715 0.2807 1
O O19 2 0.3064 0.0633 0.6276 1
O O20 2 0.3109 0.0791 0.1234 1
O O21 2 0.4183 0.4494 0.1246 1
O O22 2 0.4187 0.4606 0.6252 1
O O23 2 0.4817 0.8272 0.6236 1
O O24 2 0.4859 0.8432 0.1258 1
] | 0.521 | 0.032 | 0.2106 | 0.0383 |
MP | CaSeO3 | data_[Ca4Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [6.5334]
_cell_length_b [6.8597]
_cell_length_c [8.2782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaSeO3]
_chemical_formula_sum '[Ca4 Se4 O12]'
_cell_volume [296.4572]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1495 0.6259 0.3765 1
Se Se1 4 0.3522 0.1615 0.5953 1
O O2 4 0.0848 0.1859 0.9808 1
O O3 4 0.2087 0.5295 0.9269 1
O O4 4 0.3999 0.0811 0.8136 1
] | 4.26 | 0.0 | 0.6333 | 0.0 |
MP | Li2AlVO4 | data_[Li8Al4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.5326]
_cell_length_b [7.7066]
_cell_length_c [6.4243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Li2AlVO4]
_chemical_formula_sum '[Li8 Al4 V4 O16]'
_cell_volume [372.9352]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1882 0.7500 1
Li Li1 4 0.1822 0.5000 0.0000 1
Al Al2 4 0.1748 0.5000 0.5000 1
V V3 4 0.0000 0.1761 0.2500 1
O O4 8 0.0238 0.3210 0.4915 1
O O5 8 0.1905 0.0054 0.2272 1
] | 2.269 | 0.16 | 0.4834 | 0.1324 |
MP | Cd5(GeN3)2 | data_[Cd20Ge8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5168]
_cell_length_b [6.1677]
_cell_length_c [14.2382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1807]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd5(GeN3)2]
_chemical_formula_sum '[Cd20 Ge8 N24]'
_cell_volume [835.5493]
_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 8 0.0590 0.2546 0.9804 1
Cd Cd1 8 0.1436 0.1131 0.1961 1
Cd Cd2 4 0.0000 0.3182 0.7500 1
Ge Ge3 8 0.2112 0.1875 0.4105 1
N N4 8 0.0408 0.0449 0.3907 1
N N5 8 0.1738 0.4323 0.4919 1
N N6 8 0.2064 0.2526 0.7040 1
] | 0.085 | 0.303 | 0.0569 | 0.2102 |
MP | Dy2Mo3H2Se2O17 | data_[Dy4Mo6H4Se4O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8639]
_cell_length_b [7.3054]
_cell_length_c [14.3675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Dy2Mo3H2Se2O17]
_chemical_formula_sum '[Dy4 Mo6 H4 Se4 O34]'
_cell_volume [710.0643]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.2557 0.2500 0.1220 1
Dy Dy1 2 0.3872 0.7500 0.4590 1
Mo Mo2 4 0.2102 0.5044 0.8623 1
Mo Mo3 2 0.1298 0.2500 0.6678 1
H H4 4 0.2469 0.6433 0.6397 1
Se Se5 2 0.2106 0.2500 0.3826 1
Se Se6 2 0.2527 0.7500 0.1893 1
O O7 4 0.1153 0.5601 0.1419 1
O O8 4 0.1231 0.0031 0.7138 1
O O9 4 0.2384 0.0665 0.9814 1
O O10 4 0.3512 0.0733 0.4444 1
O O11 4 0.4531 0.5741 0.8546 1
O O12 2 0.0277 0.7500 0.4431 1
O O13 2 0.0935 0.7500 0.8707 1
O O14 2 0.1994 0.7500 0.3014 1
O O15 2 0.2307 0.2500 0.8223 1
O O16 2 0.2868 0.2500 0.2755 1
O O17 2 0.2982 0.7500 0.6088 1
O O18 2 0.3703 0.2500 0.6367 1
] | 1.641 | 0.0 | 0.4124 | 0.0 |
MP | Li4Nb3V2Co3O16 | data_[Li8Nb6V4Co6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4016]
_cell_length_b [6.0884]
_cell_length_c [9.8113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1262]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Nb3V2Co3O16]
_chemical_formula_sum '[Li8 Nb6 V4 Co6 O32]'
_cell_volume [621.3444]
_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 0.0040 0.0000 0.9979 1
Li Li1 2 0.1645 0.5000 0.3907 1
Li Li2 2 0.3335 0.0000 0.8998 1
Li Li3 2 0.4752 0.5000 0.4836 1
Nb Nb4 4 0.0946 0.2564 0.7127 1
Nb Nb5 2 0.1865 0.0000 0.2321 1
V V6 2 0.1807 0.5000 0.0046 1
V V7 2 0.3539 0.0000 0.4855 1
Co Co8 4 0.4252 0.2294 0.2094 1
Co Co9 2 0.3146 0.5000 0.7170 1
O O10 4 0.0975 0.2708 0.0881 1
O O11 4 0.2318 0.2836 0.8568 1
O O12 4 0.2567 0.2228 0.3465 1
O O13 4 0.4304 0.2423 0.6003 1
O O14 2 0.0069 0.0000 0.2936 1
O O15 2 0.0076 0.0000 0.8120 1
O O16 2 0.0196 0.5000 0.8337 1
O O17 2 0.1563 0.5000 0.5904 1
O O18 2 0.1780 0.0000 0.6067 1
O O19 2 0.3272 0.0000 0.0981 1
O O20 2 0.3296 0.5000 0.0869 1
O O21 2 0.4858 0.0000 0.3434 1
] | 0.454 | 0.146 | 0.1923 | 0.1236 |
MP | Ca3UN4 | data_[Ca6U2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
U 1.3800 1.7500 0.9913
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.8902]
_cell_length_b [4.8902]
_cell_length_c [10.0082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca3UN4]
_chemical_formula_sum '[Ca6 U2 N8]'
_cell_volume [239.3398]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.5000 0.2500 1
Ca Ca1 2 0.0000 0.0000 0.5000 1
U U2 2 0.0000 0.0000 0.0000 1
N N3 4 0.0000 0.0000 0.2018 1
N N4 4 0.0000 0.5000 0.0000 1
] | 1.333 | 0.0 | 0.3697 | 0.0 |
MP | Cs2P2H2O7 | data_[Cs8P8H8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0705]
_cell_length_b [9.1123]
_cell_length_c [11.5210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2P2H2O7]
_chemical_formula_sum '[Cs8 P8 H8 O28]'
_cell_volume [847.2505]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0056 0.2735 0.0206 1
P P1 8 0.1855 0.0141 0.7366 1
H H2 8 0.1913 0.3003 0.7373 1
O O3 8 0.1902 0.1584 0.8036 1
O O4 8 0.2057 0.3989 0.6925 1
O O5 8 0.2260 0.0170 0.6092 1
O O6 4 0.0000 0.0589 0.2500 1
] | 5.211 | 0.002 | 0.6835 | 0.0042 |
MP | Th2FeSe5 | data_[Th8Fe4Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.6681]
_cell_length_b [6.7152]
_cell_length_c [7.5763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2318]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Th2FeSe5]
_chemical_formula_sum '[Th8 Fe4 Se20]'
_cell_volume [790.8030]
_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 8 0.1070 0.2174 0.5814 1
Fe Fe1 4 0.2500 0.2500 0.0000 1
Se Se2 8 0.0896 0.3786 0.9299 1
Se Se3 8 0.2207 0.0795 0.3115 1
Se Se4 4 0.0000 0.0806 0.2500 1
] | 0.059 | 0.057 | 0.0429 | 0.0602 |
MP | CrHSe3O8 | data_[Cr4H4Se12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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 [Pnma]
_cell_length_a [8.9955]
_cell_length_b [11.4380]
_cell_length_c [7.7335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CrHSe3O8]
_chemical_formula_sum '[Cr4 H4 Se12 O32]'
_cell_volume [795.7084]
_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
[
Cr Cr0 4 0.0000 0.0000 0.0000 1
H H1 4 0.1334 0.2500 0.5552 1
Se Se2 8 0.2181 0.6067 0.7060 1
Se Se3 4 0.0130 0.7500 0.1956 1
O O4 8 0.0954 0.1343 0.8688 1
O O5 8 0.1199 0.0305 0.2159 1
O O6 8 0.1652 0.6047 0.9180 1
O O7 4 0.0253 0.2500 0.5759 1
O O8 4 0.1883 0.2500 0.2140 1
] | 3.011 | 0.006 | 0.5491 | 0.0101 |
MP | LiRhO2 | data_[Li16Rh16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.6097]
_cell_length_b [8.6097]
_cell_length_c [8.6097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LiRhO2]
_chemical_formula_sum '[Li16 Rh16 O32]'
_cell_volume [638.2027]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.1250 0.1250 0.6250 1
Rh Rh1 16 0.1250 0.1250 0.1250 1
O O2 32 0.1174 0.1174 0.8826 1
] | 1.303 | 0.009 | 0.3652 | 0.014 |
MP | SbCl4F | data_[Sb8Cl32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [13.4463]
_cell_length_b [13.4463]
_cell_length_c [8.3013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [SbCl4F]
_chemical_formula_sum '[Sb8 Cl32 F8]'
_cell_volume [1500.8978]
_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
[
Sb Sb0 8 0.0461 0.7799 0.0096 1
Cl Cl1 8 0.0396 0.8132 0.2856 1
Cl Cl2 8 0.0405 0.7955 0.7297 1
Cl Cl3 8 0.0588 0.3580 0.0207 1
Cl Cl4 8 0.1992 0.3005 0.4833 1
F F5 8 0.0791 0.1215 0.0013 1
] | 1.385 | 0.002 | 0.3774 | 0.0042 |
MP | K2Pd(S2O7)3 | data_[K8Pd4S24O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.6674]
_cell_length_b [11.6809]
_cell_length_c [16.8524]
_cell_angle_alpha [70.0356]
_cell_angle_beta [78.9780]
_cell_angle_gamma [61.0996]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2Pd(S2O7)3]
_chemical_formula_sum '[K8 Pd4 S24 O84]'
_cell_volume [1888.9143]
_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 0.1944 0.4082 0.6109 1
K K1 2 0.2460 0.1055 0.9197 1
K K2 2 0.2732 0.5805 0.8651 1
K K3 2 0.2864 0.9050 0.5780 1
Pd Pd4 2 0.2474 0.7530 0.2352 1
Pd Pd5 2 0.2501 0.2347 0.2637 1
S S6 2 0.0123 0.5203 0.1798 1
S S7 2 0.0348 0.1691 0.3830 1
S S8 2 0.0359 0.0429 0.1303 1
S S9 2 0.0563 0.1320 0.7373 1
S S10 2 0.1465 0.3046 0.4397 1
S S11 2 0.1778 0.3469 0.0735 1
S S12 2 0.3071 0.6713 0.4266 1
S S13 2 0.3473 0.6821 0.0636 1
S S14 2 0.4513 0.8455 0.7750 1
S S15 2 0.4636 0.4649 0.3395 1
S S16 2 0.4673 0.8187 0.1109 1
S S17 2 0.4846 0.9467 0.3504 1
O O18 2 0.0004 0.6525 0.1302 1
O O19 2 0.0193 0.2942 0.4177 1
O O20 2 0.0310 0.4308 0.1162 1
O O21 2 0.0435 0.8267 0.8541 1
O O22 2 0.0512 0.0454 0.8381 1
O O23 2 0.0745 0.0376 0.0452 1
O O24 2 0.0757 0.7404 0.2732 1
O O25 2 0.0767 0.0474 0.6861 1
O O26 2 0.0857 0.2071 0.2923 1
O O27 2 0.0982 0.8023 0.6211 1
O O28 2 0.0982 0.4497 0.4184 1
O O29 2 0.0984 0.4866 0.7673 1
O O30 2 0.1243 0.0424 0.4368 1
O O31 2 0.1426 0.4424 0.2245 1
O O32 2 0.1471 0.3008 0.0153 1
O O33 2 0.1475 0.9615 0.1923 1
O O34 2 0.1544 0.1743 0.7362 1
O O35 2 0.1812 0.2253 0.5262 1
O O36 2 0.2293 0.5996 0.4615 1
O O37 2 0.2309 0.7264 0.1248 1
O O38 2 0.2378 0.4367 0.0429 1
O O39 2 0.2452 0.2214 0.1474 1
O O40 2 0.2567 0.7867 0.3449 1
O O41 2 0.2587 0.2308 0.3845 1
O O42 2 0.2974 0.7066 0.9849 1
O O43 2 0.3371 0.5464 0.2907 1
O O44 2 0.3423 0.7220 0.4797 1
O O45 2 0.3588 0.7983 0.7728 1
O O46 2 0.3675 0.0275 0.2931 1
O O47 2 0.3922 0.8064 0.0422 1
O O48 2 0.3933 0.2653 0.8974 1
O O49 2 0.4115 0.2700 0.2301 1
O O50 2 0.4179 0.5482 0.7095 1
O O51 2 0.4201 0.9634 0.0899 1
O O52 2 0.4250 0.7499 0.1975 1
O O53 2 0.4324 0.1775 0.6726 1
O O54 2 0.4340 0.9127 0.8365 1
O O55 2 0.4369 0.9565 0.6795 1
O O56 2 0.4512 0.5630 0.3959 1
O O57 2 0.4566 0.9388 0.4379 1
O O58 2 0.4574 0.5553 0.0994 1
O O59 2 0.4594 0.3427 0.3962 1
] | 1.422 | 0.0 | 0.3827 | 0.0 |
MP | NbAgO3 | data_[Nb8Ag8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.6706]
_cell_length_b [5.7478]
_cell_length_c [15.7626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [NbAgO3]
_chemical_formula_sum '[Nb8 Ag8 O24]'
_cell_volume [513.7503]
_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
[
Nb Nb0 8 0.2424 0.2145 0.1250 1
Ag Ag1 4 0.2597 0.7500 0.0000 1
Ag Ag2 4 0.2648 0.7158 0.2500 1
O O3 8 0.0410 0.5435 0.1097 1
O O4 8 0.4536 0.5375 0.6403 1
O O5 4 0.1949 0.2257 0.7500 1
O O6 4 0.3112 0.2500 0.0000 1
] | 1.474 | 0.038 | 0.39 | 0.0438 |
MP | Li4CrP6(H4O11)2 | data_[Li8Cr2P12H16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1587]
_cell_length_b [15.3805]
_cell_length_c [7.4854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4CrP6(H4O11)2]
_chemical_formula_sum '[Li8 Cr2 P12 H16 O44]'
_cell_volume [936.8208]
_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 0.1104 0.1132 0.1406 1
Li Li1 4 0.3425 0.7243 0.4674 1
Cr Cr2 2 0.5000 0.0000 0.0000 1
P P3 4 0.0274 0.6777 0.7399 1
P P4 4 0.1917 0.0633 0.5637 1
P P5 4 0.3185 0.1834 0.8360 1
H H6 4 0.2482 0.5791 0.6289 1
H H7 4 0.3095 0.5087 0.7708 1
H H8 4 0.3238 0.5856 0.2502 1
H H9 4 0.4901 0.6446 0.2678 1
O O10 4 0.0234 0.1127 0.6038 1
O O11 4 0.0590 0.6267 0.5727 1
O O12 4 0.1430 0.2353 0.7952 1
O O13 4 0.1601 0.7358 0.8162 1
O O14 4 0.2021 0.5223 0.1574 1
O O15 4 0.2048 0.0653 0.3644 1
O O16 4 0.2943 0.1191 0.9842 1
O O17 4 0.3302 0.1311 0.6495 1
O O18 4 0.3511 0.5514 0.6824 1
O O19 4 0.4113 0.6126 0.3373 1
O O20 4 0.4583 0.2465 0.8560 1
] | 3.194 | 0.081 | 0.5632 | 0.079 |
MP | CsLa(TaBr3)6 | data_[Cs2La2Ta12Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [10.0320]
_cell_length_b [10.0320]
_cell_length_c [18.7431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [CsLa(TaBr3)6]
_chemical_formula_sum '[Cs2 La2 Ta12 Br36]'
_cell_volume [1633.6040]
_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 0.3333 0.6667 0.7500 1
La La1 2 0.3333 0.6667 0.2500 1
Ta Ta2 12 0.0363 0.1834 0.4366 1
Br Br3 12 0.0445 0.2286 0.6578 1
Br Br4 12 0.0770 0.4385 0.3428 1
Br Br5 12 0.1386 0.4113 0.9997 1
] | 1.317 | 0.0 | 0.3673 | 0.0 |
MP | Sr2TmTaO6 | data_[Sr4Tm2Ta2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tm 1.2500 1.7500 1.0950
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8265]
_cell_length_b [5.8914]
_cell_length_c [10.0993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2TmTaO6]
_chemical_formula_sum '[Sr4 Tm2 Ta2 O12]'
_cell_volume [283.7391]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2425 0.0332 0.2503 1
Tm Tm1 2 0.5000 0.0000 0.0000 1
Ta Ta2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1582 0.2266 0.9578 1
O O4 4 0.2335 0.7026 0.9608 1
O O5 4 0.3137 0.0208 0.7370 1
] | 3.882 | 0.0 | 0.6104 | 0.0 |
MP | Ga2(SO4)3 | data_[Ga12S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.1924]
_cell_length_b [8.1924]
_cell_length_c [22.2044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ga2(SO4)3]
_chemical_formula_sum '[Ga12 S18 O72]'
_cell_volume [1290.5977]
_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
[
Ga Ga0 6 0.0000 0.0000 0.1438 1
Ga Ga1 6 0.0000 0.0000 0.3494 1
S S2 18 0.0017 0.7102 0.7495 1
O O3 18 0.0099 0.2068 0.1927 1
O O4 18 0.0381 0.8310 0.0894 1
O O5 18 0.0834 0.8556 0.7013 1
O O6 18 0.0846 0.8588 0.4009 1
] | 4.33 | 0.0 | 0.6373 | 0.0 |
MP | CuHgSeCl | data_[Cu4Hg4Se4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.1740]
_cell_length_b [13.0878]
_cell_length_c [4.2516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [CuHgSeCl]
_chemical_formula_sum '[Cu4 Hg4 Se4 Cl4]'
_cell_volume [399.1914]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2487 0.5424 0.5000 1
Hg Hg1 4 0.1063 0.2633 0.0000 1
Se Se2 4 0.1678 0.6112 0.0000 1
Cl Cl3 4 0.1466 0.8807 0.5000 1
] | 0.629 | 0.003 | 0.2378 | 0.0058 |
MP | Rb2Cu2SnS4 | data_[Rb8Cu8Sn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.4807]
_cell_length_b [11.7552]
_cell_length_c [13.8580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Rb2Cu2SnS4]
_chemical_formula_sum '[Rb8 Cu8 Sn4 S16]'
_cell_volume [892.8203]
_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 0.2284 0.6243 0.5000 1
Cu Cu1 8 0.0000 0.2745 0.2500 1
Sn Sn2 4 0.0000 0.0000 0.2500 1
S S3 16 0.2296 0.1322 0.1488 1
] | 0.901 | 0.011 | 0.2963 | 0.0164 |
MP | Cd2SnO4 | data_[Cd4Sn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.6648]
_cell_length_b [10.1271]
_cell_length_c [3.2494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Cd2SnO4]
_chemical_formula_sum '[Cd4 Sn2 O8]'
_cell_volume [186.4088]
_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
[
Cd Cd0 4 0.0597 0.3238 0.5000 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
O O2 4 0.1343 0.8083 0.0000 1
O O3 4 0.2353 0.0390 0.5000 1
] | 0.4 | 0.0 | 0.1766 | 0.0 |
MP | BaAgSb | data_[Ba2Ag2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9112]
_cell_length_b [4.9112]
_cell_length_c [9.3862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaAgSb]
_chemical_formula_sum '[Ba2 Ag2 Sb2]'
_cell_volume [196.0615]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.3333 0.6667 0.2500 1
Sb Sb2 2 0.3333 0.6667 0.7500 1
] | 0.042 | 0.0 | 0.0329 | 0.0 |
MP | Ca4Be4P4O17F3 | data_[Ca4Be4P4O17F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8385]
_cell_length_b [7.7627]
_cell_length_c [9.8066]
_cell_angle_alpha [89.9472]
_cell_angle_beta [89.3213]
_cell_angle_gamma [89.9780]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca4Be4P4O17F3]
_chemical_formula_sum '[Ca4 Be4 P4 O17 F3]'
_cell_volume [368.3108]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0029 0.3873 0.8315 1
Ca Ca1 1 0.0051 0.1111 0.3304 1
Ca Ca2 1 0.9960 0.6113 0.1690 1
Ca Ca3 1 0.9980 0.8849 0.6705 1
Be Be4 1 0.4574 0.0855 0.8393 1
Be Be5 1 0.4592 0.4142 0.3385 1
Be Be6 1 0.5410 0.5865 0.6617 1
Be Be7 1 0.5412 0.9140 0.1613 1
P P8 1 0.4714 0.7298 0.9186 1
P P9 1 0.4726 0.7702 0.4180 1
P P10 1 0.5263 0.2703 0.0819 1
P P11 1 0.5284 0.2310 0.5825 1
O O12 1 0.2456 0.8975 0.4592 1
O O13 1 0.2457 0.6021 0.9609 1
O O14 1 0.3244 0.3449 0.1938 1
O O15 1 0.3260 0.1549 0.6931 1
O O16 1 0.3340 0.8922 0.8548 1
O O17 1 0.3391 0.6072 0.3531 1
O O18 1 0.3478 0.2172 0.9580 1
O O19 1 0.3540 0.2812 0.4565 1
O O20 1 0.6475 0.7178 0.5434 1
O O21 1 0.6483 0.7829 0.0432 1
O O22 1 0.6616 0.3943 0.6460 1
O O23 1 0.6618 0.1069 0.1458 1
O O24 1 0.6742 0.6549 0.8073 1
O O25 1 0.6758 0.8455 0.3070 1
O O26 1 0.7532 0.3974 0.0409 1
O O27 1 0.7571 0.1035 0.5425 1
O O28 1 0.7886 0.0953 0.8183 1
F F29 1 0.2153 0.9090 0.1730 1
F F30 1 0.2153 0.5908 0.6728 1
F F31 1 0.7851 0.4084 0.3273 1
] | 0.789 | 0.037 | 0.2737 | 0.0429 |
MP | Li2Fe(WO4)2 | data_[Li2Fe1W2O8]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0540]
_cell_length_b [5.7393]
_cell_length_c [5.9928]
_cell_angle_alpha [70.5780]
_cell_angle_beta [88.5584]
_cell_angle_gamma [64.0187]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Fe(WO4)2]
_chemical_formula_sum '[Li2 Fe1 W2 O8]'
_cell_volume [145.8710]
_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 0.4587 0.0861 0.7519 1
Fe Fe1 1 0.0000 0.0000 0.5000 1
W W2 2 0.2327 0.5237 0.1603 1
O O3 2 0.1817 0.2822 0.9577 1
O O4 2 0.2270 0.2410 0.4227 1
O O5 2 0.2560 0.7494 0.3021 1
O O6 2 0.3324 0.7199 0.8355 1
] | 3.35 | 0.001 | 0.5746 | 0.0024 |
MP | LiZr2(PO4)3 | data_[Li4Zr8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.5439]
_cell_length_b [9.0893]
_cell_length_c [9.0524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiZr2(PO4)3]
_chemical_formula_sum '[Li4 Zr8 P12 O48]'
_cell_volume [1049.2847]
_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 0.2502 0.3997 0.9614 1
Zr Zr1 4 0.1090 0.2445 0.5771 1
Zr Zr2 4 0.3910 0.2442 0.4210 1
P P3 4 0.0048 0.4643 0.7554 1
P P4 4 0.1432 0.1067 0.2494 1
P P5 4 0.3543 0.3970 0.7495 1
O O6 4 0.0393 0.1638 0.0820 1
O O7 4 0.0650 0.4369 0.4234 1
O O8 4 0.0896 0.3714 0.7573 1
O O9 4 0.1490 0.1465 0.4207 1
O O10 4 0.1500 0.0617 0.7400 1
O O11 4 0.2356 0.1783 0.2571 1
O O12 4 0.2650 0.3328 0.7602 1
O O13 4 0.3415 0.3580 0.5721 1
O O14 4 0.3435 0.4321 0.2444 1
O O15 4 0.4283 0.1399 0.2606 1
O O16 4 0.4409 0.0596 0.5841 1
O O17 4 0.4578 0.3405 0.9159 1
] | 4.311 | 0.011 | 0.6362 | 0.0164 |
MP | KSiHO3 | data_[K16Si16H16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [11.7371]
_cell_length_b [9.7216]
_cell_length_c [11.4417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [KSiHO3]
_chemical_formula_sum '[K16 Si16 H16 O48]'
_cell_volume [1305.5358]
_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
[
K K0 8 0.0000 0.1775 0.0431 1
K K1 8 0.2500 0.2395 0.7500 1
Si Si2 8 0.0000 0.0163 0.3162 1
Si Si3 8 0.1965 0.5000 0.0000 1
H H4 8 0.0000 0.1685 0.8065 1
H H5 8 0.2500 0.2500 0.0000 1
O O6 16 0.1126 0.0457 0.6115 1
O O7 16 0.2285 0.1345 0.0331 1
O O8 8 0.0000 0.0624 0.8118 1
O O9 8 0.0000 0.1786 0.2990 1
] | 5.057 | 0.0 | 0.676 | 0.0 |
MP | LaAlGe2O7 | data_[La4Al4Ge8O28]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3777]
_cell_length_b [6.6300]
_cell_length_c [12.9990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4878]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaAlGe2O7]
_chemical_formula_sum '[La4 Al4 Ge8 O28]'
_cell_volume [564.0522]
_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 0.2613 0.1479 0.0256 1
Al Al1 4 0.2865 0.1023 0.7697 1
Ge Ge2 4 0.1967 0.5903 0.7808 1
Ge Ge3 4 0.2913 0.6573 0.0496 1
O O4 4 0.0713 0.1246 0.7999 1
O O5 4 0.0933 0.6779 0.5234 1
O O6 4 0.2534 0.5039 0.9272 1
O O7 4 0.2745 0.1151 0.2235 1
O O8 4 0.2966 0.0495 0.6360 1
O O9 4 0.3374 0.6814 0.3121 1
O O10 4 0.4959 0.6628 0.5873 1
] | 3.521 | 0.006 | 0.5866 | 0.0101 |
MP | WSe2 | data_[W2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3271]
_cell_length_b [3.3271]
_cell_length_c [15.0690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [WSe2]
_chemical_formula_sum '[W2 Se4]'
_cell_volume [144.4566]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 2 0.3333 0.6667 0.2500 1
Se Se1 4 0.3333 0.6667 0.8616 1
] | 1.446 | 0.0 | 0.3861 | 0.0 |
MP | Li2MnF5 | data_[Li8Mn4F20]
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 [Pna2_1]
_cell_length_a [8.5172]
_cell_length_b [7.4409]
_cell_length_c [6.0677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2MnF5]
_chemical_formula_sum '[Li8 Mn4 F20]'
_cell_volume [384.5451]
_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 0.1312 0.4223 0.2439 1
Li Li1 4 0.1370 0.4204 0.7560 1
Mn Mn2 4 0.0045 0.0175 0.5076 1
F F3 4 0.0087 0.4963 0.5008 1
F F4 4 0.0718 0.1604 0.2422 1
F F5 4 0.0744 0.1591 0.7725 1
F F6 4 0.1896 0.8741 0.0103 1
F F7 4 0.2022 0.9132 0.5056 1
] | 1.508 | 0.062 | 0.3947 | 0.0643 |
MP | K6Na15Tl18H | data_[K6Na15Tl18H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [10.8848]
_cell_length_b [10.8848]
_cell_length_c [10.8848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [K6Na15Tl18H]
_chemical_formula_sum '[K6 Na15 Tl18 H1]'
_cell_volume [1289.6192]
_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 6 0.0000 0.1863 0.5000 1
Na Na1 8 0.2802 0.2802 0.2802 1
Na Na2 6 0.0000 0.5000 0.3290 1
Na Na3 1 0.0000 0.0000 0.0000 1
Tl Tl4 12 0.0000 0.2543 0.1558 1
Tl Tl5 6 0.2753 0.5000 0.5000 1
H H6 1 0.5000 0.5000 0.5000 1
] | 0.005 | 0.019 | 0.0061 | 0.0254 |
MP | La2GaNiO6 | data_[La2Ga1Ni1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4386]
_cell_length_b [5.4599]
_cell_length_c [5.5444]
_cell_angle_alpha [118.8871]
_cell_angle_beta [90.0869]
_cell_angle_gamma [118.7128]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La2GaNiO6]
_chemical_formula_sum '[La2 Ga1 Ni1 O6]'
_cell_volume [120.4345]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.2555 0.5091 0.7601 1
Ga Ga1 1 0.5000 0.0000 0.5000 1
Ni Ni2 1 0.0000 0.0000 0.0000 1
O O3 2 0.1809 0.9100 0.2184 1
O O4 2 0.2681 0.5221 0.3350 1
O O5 2 0.3074 0.0772 0.8165 1
] | 0.671 | 0.044 | 0.2477 | 0.0492 |
MP | Ag7AsS6 | data_[Ag28As4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.6473]
_cell_length_b [10.6473]
_cell_length_c [10.6473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Ag7AsS6]
_chemical_formula_sum '[Ag28 As4 S24]'
_cell_volume [1207.0376]
_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
[
Ag Ag0 12 0.0113 0.8509 0.6770 1
Ag Ag1 12 0.0280 0.2660 0.2435 1
Ag Ag2 4 0.1027 0.6027 0.8973 1
As As3 4 0.0045 0.0045 0.0045 1
S S4 12 0.1160 0.1305 0.8823 1
S S5 4 0.0281 0.9719 0.4719 1
S S6 4 0.1167 0.3833 0.6167 1
S S7 4 0.2346 0.7346 0.7654 1
] | 0.73 | 0.006 | 0.261 | 0.0101 |
MP | K4Ti3Co(PO4)6 | data_[K8Ti6Co2P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.0107]
_cell_length_b [10.0027]
_cell_length_c [10.0153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K4Ti3Co(PO4)6]
_chemical_formula_sum '[K8 Ti6 Co2 P12 O48]'
_cell_volume [1002.8725]
_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 0.0402 0.4549 0.1972 1
K K1 2 0.1793 0.1815 0.5698 1
K K2 2 0.3115 0.8140 0.0626 1
K K3 2 0.4501 0.5447 0.7116 1
Ti Ti4 2 0.1602 0.8369 0.4124 1
Ti Ti5 2 0.3328 0.1649 0.9135 1
Ti Ti6 2 0.3901 0.3902 0.3565 1
Co Co7 2 0.1051 0.6053 0.8556 1
P P8 2 0.0207 0.2934 0.8758 1
P P9 2 0.1271 0.5213 0.5431 1
P P10 2 0.2061 0.1257 0.2289 1
P P11 2 0.2920 0.8780 0.7253 1
P P12 2 0.3794 0.4764 0.0420 1
P P13 2 0.4761 0.7074 0.3732 1
O O14 2 0.0089 0.9477 0.4802 1
O O15 2 0.0116 0.4370 0.9241 1
O O16 2 0.0486 0.7781 0.2661 1
O O17 2 0.0501 0.6958 0.0332 1
O O18 2 0.0656 0.1798 0.2416 1
O O19 2 0.1058 0.6686 0.4968 1
O O20 2 0.1707 0.2487 0.8534 1
O O21 2 0.1801 0.5093 0.6841 1
O O22 2 0.2078 0.7775 0.7987 1
O O23 2 0.2277 0.4513 0.4452 1
O O24 2 0.2286 0.9905 0.3038 1
O O25 2 0.2490 0.8985 0.5771 1
O O26 2 0.2526 0.1049 0.0819 1
O O27 2 0.2755 0.0155 0.7974 1
O O28 2 0.2796 0.5490 0.9563 1
O O29 2 0.3053 0.2260 0.2984 1
O O30 2 0.3295 0.7519 0.3531 1
O O31 2 0.3354 0.4787 0.1923 1
O O32 2 0.3997 0.3275 1.0000 1
O O33 2 0.4424 0.8356 0.7277 1
O O34 2 0.4476 0.2294 0.7593 1
O O35 2 0.4519 0.2956 0.5214 1
O O36 2 0.4811 0.5596 0.4199 1
O O37 2 0.4836 0.0489 0.9723 1
] | 1.453 | 0.003 | 0.3871 | 0.0058 |
MP | Li3VS4 | data_[Li96V32S128]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [24.8538]
_cell_length_b [25.9994]
_cell_length_c [7.3955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Li3VS4]
_chemical_formula_sum '[Li96 V32 S128]'
_cell_volume [4778.8322]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.0031 0.2458 0.9818 1
Li Li1 16 0.0248 0.1232 0.7772 1
Li Li2 16 0.0950 0.3600 0.1003 1
Li Li3 16 0.1126 0.1570 0.3202 1
Li Li4 16 0.1214 0.0280 0.2836 1
Li Li5 8 0.0000 0.0000 0.0062 1
Li Li6 8 0.0000 0.0000 0.5197 1
V V7 16 0.0091 0.3850 0.6974 1
V V8 16 0.1226 0.4940 0.2001 1
S S9 16 0.0013 0.3438 0.9472 1
S S10 16 0.0489 0.3375 0.4999 1
S S11 16 0.0524 0.4467 0.2449 1
S S12 16 0.0552 0.4537 0.7486 1
S S13 16 0.0687 0.0944 0.0850 1
S S14 16 0.0733 0.2130 0.7498 1
S S15 16 0.0832 0.2497 0.2001 1
S S16 16 0.0958 0.0682 0.6010 1
] | 1.35 | 0.073 | 0.3722 | 0.0729 |
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