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 | Nd4Se3N2 | data_[Nd16Se12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1795]
_cell_length_b [10.2289]
_cell_length_c [6.4991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd4Se3N2]
_chemical_formula_sum '[Nd16 Se12 N8]'
_cell_volume [876.1465]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1267 0.3162 0.9701 1
Nd Nd1 8 0.1651 0.0795 0.4278 1
Se Se2 8 0.1152 0.3688 0.4647 1
Se Se3 4 0.0000 0.0966 0.7500 1
N N4 8 0.2056 0.1238 0.0852 1
] | 1.371 | 0.0 | 0.3753 | 0.0 |
MP | Lu2O3 | data_[Lu12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7704]
_cell_length_b [3.3918]
_cell_length_c [8.4200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Lu2O3]
_chemical_formula_sum '[Lu12 O18]'
_cell_volume [386.7209]
_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
[
Lu Lu0 4 0.0318 0.0000 0.8146 1
Lu Lu1 4 0.1352 0.5000 0.4876 1
Lu Lu2 4 0.1918 0.5000 0.1372 1
O O3 4 0.0304 0.5000 0.6576 1
O O4 4 0.1272 0.0000 0.2809 1
O O5 4 0.1742 0.0000 0.9682 1
O O6 4 0.2074 0.0000 0.6223 1
O O7 2 0.0000 0.5000 0.0000 1
] | 4.276 | 0.047 | 0.6342 | 0.0518 |
MP | CsY(PO3)4 | data_[Cs4Y4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4586]
_cell_length_b [8.9845]
_cell_length_c [13.0091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsY(PO3)4]
_chemical_formula_sum '[Cs4 Y4 P16 O48]'
_cell_volume [1019.5804]
_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 0.2803 0.0658 0.4612 1
Y Y1 4 0.1843 0.7256 0.6812 1
P P2 4 0.1096 0.0896 0.7566 1
P P3 4 0.1708 0.1731 0.1310 1
P P4 4 0.2987 0.6096 0.4726 1
P P5 4 0.4667 0.0285 0.2122 1
O O6 4 0.0218 0.6727 0.7552 1
O O7 4 0.0671 0.2431 0.0073 1
O O8 4 0.0779 0.5438 0.1764 1
O O9 4 0.1294 0.0297 0.1643 1
O O10 4 0.2023 0.6688 0.5161 1
O O11 4 0.2156 0.2072 0.7402 1
O O12 4 0.2298 0.0466 0.8992 1
O O13 4 0.3346 0.7127 0.4009 1
O O14 4 0.3388 0.1604 0.1514 1
O O15 4 0.3777 0.5969 0.2089 1
O O16 4 0.4200 0.5830 0.7721 1
O O17 4 0.4549 0.5436 0.5922 1
] | 5.519 | 0.006 | 0.698 | 0.0101 |
MP | TlSbSe2 | data_[Tl2Sb2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.1671]
_cell_length_b [4.1577]
_cell_length_c [14.4897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TlSbSe2]
_chemical_formula_sum '[Tl2 Sb2 Se4]'
_cell_volume [251.0432]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.0000 0.9040 1
Sb Sb1 2 0.5000 0.0000 0.1512 1
Se Se2 2 0.0000 0.0000 0.6190 1
Se Se3 2 0.5000 0.0000 0.3258 1
] | 0.075 | 0.035 | 0.0516 | 0.0411 |
MP | CaSnF6 | data_[Ca3Sn3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.8660]
_cell_length_b [5.8660]
_cell_length_c [14.8198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaSnF6]
_chemical_formula_sum '[Ca3 Sn3 F18]'
_cell_volume [441.6314]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0000 0.0000 0.0000 1
Sn Sn1 3 -0.0000 0.0000 0.5000 1
F F2 18 0.0227 0.4399 0.2447 1
] | 5.418 | 0.0 | 0.6933 | 0.0 |
MP | LaH3(CO2)3 | data_[La3H9C9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [10.8606]
_cell_length_b [10.8606]
_cell_length_c [4.1681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LaH3(CO2)3]
_chemical_formula_sum '[La3 H9 C9 O18]'
_cell_volume [425.7733]
_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
[
La La0 3 0.0000 0.0000 0.0024 1
H H1 9 0.1713 0.3425 0.2117 1
C C2 9 0.0286 0.5143 0.1296 1
O O3 9 0.0850 0.1700 0.5063 1
O O4 9 0.1979 0.3959 0.6863 1
] | 4.032 | 0.083 | 0.6197 | 0.0805 |
MP | LiPrS2 | data_[Li1Pr1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0812]
_cell_length_b [4.0812]
_cell_length_c [5.5484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiPrS2]
_chemical_formula_sum '[Li1 Pr1 S2]'
_cell_volume [92.4166]
_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 0.0000 1
Pr Pr1 1 0.5000 0.5000 0.5000 1
S S2 1 0.0000 0.0000 0.5000 1
S S3 1 0.5000 0.5000 0.0000 1
] | 0.271 | 0.091 | 0.1347 | 0.0864 |
MP | HoMg149 | data_[Ho1Mg149]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [16.0251]
_cell_length_b [16.0251]
_cell_length_c [15.6561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [HoMg149]
_chemical_formula_sum '[Ho1 Mg149]'
_cell_volume [3481.8902]
_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
[
Ho Ho0 1 0.6667 0.3333 0.0000 1
Mg Mg1 12 0.0671 0.3335 0.3337 1
Mg Mg2 12 0.1324 0.4664 0.1665 1
Mg Mg3 12 0.3312 0.0659 0.1676 1
Mg Mg4 12 0.4662 0.1328 0.3334 1
Mg Mg5 6 0.0663 0.5332 0.3328 1
Mg Mg6 6 0.0668 0.3332 0.0000 1
Mg Mg7 6 0.0668 0.1335 0.3336 1
Mg Mg8 6 0.1324 0.0662 0.1672 1
Mg Mg9 6 0.1333 0.2666 0.1672 1
Mg Mg10 6 0.1336 0.4674 0.5000 1
Mg Mg11 6 0.2663 0.1332 0.3341 1
Mg Mg12 6 0.2666 0.5333 0.3327 1
Mg Mg13 6 0.3332 0.0666 0.5000 1
Mg Mg14 6 0.4620 0.1314 0.0000 1
Mg Mg15 6 0.5309 0.2654 0.1694 1
Mg Mg16 6 0.5346 0.0691 0.1647 1
Mg Mg17 3 0.0664 0.9336 0.0000 1
Mg Mg18 3 0.0679 0.5340 0.0000 1
Mg Mg19 3 0.1331 0.0666 0.5000 1
Mg Mg20 3 0.1337 0.2674 0.5000 1
Mg Mg21 3 0.2637 0.1318 0.0000 1
Mg Mg22 3 0.2667 0.5334 0.0000 1
Mg Mg23 3 0.5331 0.2665 0.5000 1
Mg Mg24 3 0.5331 0.0663 0.5000 1
Mg Mg25 2 0.3333 0.6667 0.1660 1
Mg Mg26 2 0.6667 0.3333 0.3347 1
Mg Mg27 1 0.3333 0.6667 0.5000 1
] | 0.28 | 0.005 | 0.1379 | 0.0088 |
MP | NaMnO2 | data_[Na4Mn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4997]
_cell_length_b [2.9004]
_cell_length_c [5.6974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaMnO2]
_chemical_formula_sum '[Na4 Mn4 O8]'
_cell_volume [190.0301]
_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 0.1249 0.2500 0.4694 1
Mn Mn1 4 0.1199 0.2500 0.9750 1
O O2 4 0.0524 0.7500 0.7858 1
O O3 4 0.1908 0.7500 0.1542 1
] | 0.08 | 0.083 | 0.0543 | 0.0805 |
MP | Ba5(RuO5)2 | data_[Ba10Ru4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0757]
_cell_length_b [6.0757]
_cell_length_c [18.0562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba5(RuO5)2]
_chemical_formula_sum '[Ba10 Ru4 O20]'
_cell_volume [577.2299]
_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 4 0.0000 0.0000 0.1366 1
Ba Ba1 4 0.3333 0.6667 0.4844 1
Ba Ba2 2 0.3333 0.6667 0.2500 1
Ru Ru3 4 0.3333 0.6667 0.8273 1
O O4 12 0.0239 0.5120 0.6161 1
O O5 6 0.1869 0.3738 0.7500 1
O O6 2 0.0000 0.0000 0.0000 1
] | 0.228 | 0.0 | 0.119 | 0.0 |
MP | Na6MgCl8 | data_[Na24Mg4Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3441]
_cell_length_b [11.3441]
_cell_length_c [11.3441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na6MgCl8]
_chemical_formula_sum '[Na24 Mg4 Cl32]'
_cell_volume [1459.8464]
_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 24 0.0000 0.2500 0.2500 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2250 1
Cl Cl3 8 0.2500 0.2500 0.2500 1
] | 5.244 | 0.0 | 0.6851 | 0.0 |
MP | Li6Cu(B2O5)2 | data_[Li6Cu1B4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.3653]
_cell_length_b [6.7680]
_cell_length_c [9.3662]
_cell_angle_alpha [78.8050]
_cell_angle_beta [89.6004]
_cell_angle_gamma [86.2232]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6Cu(B2O5)2]
_chemical_formula_sum '[Li6 Cu1 B4 O10]'
_cell_volume [208.8093]
_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 0.0297 0.4806 0.3527 1
Li Li1 2 0.4286 0.7911 0.5300 1
Li Li2 2 0.4853 0.6529 0.1239 1
Cu Cu3 1 0.0000 0.0000 0.0000 1
B B4 2 0.1236 0.1474 0.6862 1
B B5 2 0.3845 0.7811 0.7898 1
O O6 2 0.0247 0.2015 0.8157 1
O O7 2 0.0575 0.2790 0.5562 1
O O8 2 0.3196 0.9587 0.6766 1
O O9 2 0.3540 0.7935 0.9313 1
O O10 2 0.4704 0.6090 0.7351 1
] | 1.088 | 0.017 | 0.3304 | 0.0232 |
MP | Cs2UO4 | data_[Cs4U2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4260]
_cell_length_b [4.4260]
_cell_length_c [15.3376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2UO4]
_chemical_formula_sum '[Cs4 U2 O8]'
_cell_volume [300.4595]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.3459 1
U U1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1270 1
O O3 4 0.0000 0.5000 0.0000 1
] | 1.821 | 0.0 | 0.4346 | 0.0 |
MP | NaCa2TiSi2O8F | data_[Na4Ca8Ti4Si8O32F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8162]
_cell_length_b [7.5677]
_cell_length_c [19.2980]
_cell_angle_alpha [78.7250]
_cell_angle_beta [87.7627]
_cell_angle_gamma [89.9457]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaCa2TiSi2O8F]
_chemical_formula_sum '[Na4 Ca8 Ti4 Si8 O32 F4]'
_cell_volume [832.3613]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.2838 0.2097 0.5004 1
Na Na1 1 0.2882 0.7000 0.5000 1
Na Na2 1 0.9607 0.9919 0.9982 1
Na Na3 1 0.9857 0.4897 0.9931 1
Ca Ca4 1 0.0152 0.8174 0.3227 1
Ca Ca5 1 0.0236 0.3293 0.3248 1
Ca Ca6 1 0.2055 0.3257 0.8221 1
Ca Ca7 1 0.2146 0.8235 0.8187 1
Ca Ca8 1 0.5428 0.1579 0.6736 1
Ca Ca9 1 0.5467 0.6394 0.6793 1
Ca Ca10 1 0.7248 0.1421 0.1815 1
Ca Ca11 1 0.7311 0.6485 0.1775 1
Ti Ti12 1 0.3967 0.7252 0.0253 1
Ti Ti13 1 0.5264 0.2517 0.9764 1
Ti Ti14 1 0.7886 0.4375 0.4996 1
Ti Ti15 1 0.7889 0.8613 0.5016 1
Si Si16 1 0.0301 0.9234 0.6432 1
Si Si17 1 0.0381 0.3938 0.6474 1
Si Si18 1 0.2436 0.9275 0.1526 1
Si Si19 1 0.2445 0.3915 0.1541 1
Si Si20 1 0.5151 0.5417 0.3542 1
Si Si21 1 0.5161 0.0667 0.3600 1
Si Si22 1 0.7058 0.5828 0.8537 1
Si Si23 1 0.7130 0.0509 0.8444 1
O O24 1 0.0005 0.8829 0.1952 1
O O25 1 0.0023 0.3930 0.1973 1
O O26 1 0.0429 0.9233 0.5585 1
O O27 1 0.0494 0.4742 0.5637 1
O O28 1 0.2316 0.2595 0.9528 1
O O29 1 0.2397 0.8917 0.0728 1
O O30 1 0.2445 0.5097 0.0747 1
O O31 1 0.2531 0.8561 0.6873 1
O O32 1 0.2629 0.0521 0.3324 1
O O33 1 0.2660 0.4053 0.6912 1
O O34 1 0.2679 0.5837 0.3227 1
O O35 1 0.2773 0.7698 0.9400 1
O O36 1 0.4816 0.8921 0.1899 1
O O37 1 0.4825 0.3863 0.1921 1
O O38 1 0.4880 0.0854 0.7983 1
O O39 1 0.4895 0.5838 0.8048 1
O O40 1 0.5361 0.5455 0.4368 1
O O41 1 0.5456 0.9841 0.4438 1
O O42 1 0.6207 0.2662 0.5559 1
O O43 1 0.6304 0.6915 0.5584 1
O O44 1 0.6493 0.1982 0.0607 1
O O45 1 0.6594 0.4787 0.9345 1
O O46 1 0.6810 0.1012 0.9217 1
O O47 1 0.6903 0.7217 0.0483 1
O O48 1 0.7449 0.0691 0.3101 1
O O49 1 0.7453 0.5844 0.3048 1
O O50 1 0.7784 0.8972 0.6797 1
O O51 1 0.7943 0.3880 0.6882 1
O O52 1 0.9403 0.7434 0.4449 1
O O53 1 0.9489 0.3199 0.4430 1
O O54 1 0.9652 0.5700 0.8257 1
O O55 1 0.9711 0.0797 0.8133 1
F F56 1 0.0885 0.1590 0.6365 1
F F57 1 0.2124 0.1710 0.1323 1
F F58 1 0.5029 0.2974 0.3672 1
F F59 1 0.7126 0.8088 0.8702 1
] | 3.676 | 0.176 | 0.5971 | 0.142 |
MP | SbTe2SeF6 | data_[Sb8Te16Se8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.0182]
_cell_length_b [12.6642]
_cell_length_c [16.3761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SbTe2SeF6]
_chemical_formula_sum '[Sb8 Te16 Se8 F48]'
_cell_volume [1870.2895]
_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 4 0.0149 0.0466 0.0530 1
Sb Sb1 4 0.0419 0.2866 0.7699 1
Te Te2 4 0.0432 0.8908 0.4550 1
Te Te3 4 0.1342 0.0064 0.3135 1
Te Te4 4 0.1396 0.6688 0.0534 1
Te Te5 4 0.1499 0.4304 0.1700 1
Se Se6 4 0.0079 0.5576 0.9510 1
Se Se7 4 0.0985 0.1985 0.3685 1
F F8 4 0.0180 0.3039 0.8860 1
F F9 4 0.0416 0.6092 0.3446 1
F F10 4 0.0640 0.2686 0.6538 1
F F11 4 0.0706 0.6574 0.7244 1
F F12 4 0.0812 0.9859 0.9517 1
F F13 4 0.1181 0.4290 0.4302 1
F F14 4 0.1410 0.6220 0.5021 1
F F15 4 0.1423 0.8625 0.7470 1
F F16 4 0.1494 0.4168 0.7642 1
F F17 4 0.1496 0.1634 0.0354 1
F F18 4 0.1664 0.9705 0.1116 1
F F19 4 0.2218 0.2082 0.7878 1
] | 1.472 | 0.061 | 0.3898 | 0.0635 |
MP | AlSb | data_[Al8Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [7.6126]
_cell_length_b [7.6126]
_cell_length_c [7.6126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [AlSb]
_chemical_formula_sum '[Al8 Sb8]'
_cell_volume [441.1687]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1569 0.6569 0.8431 1
Sb Sb1 8 0.1409 0.1409 0.1409 1
] | 0.775 | 0.117 | 0.2707 | 0.1046 |
MP | Na5Y(WO4)4 | data_[Na20Y4W16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.6715]
_cell_length_b [11.6715]
_cell_length_c [11.4190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Na5Y(WO4)4]
_chemical_formula_sum '[Na20 Y4 W16 O64]'
_cell_volume [1555.5485]
_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 16 0.1194 0.7055 0.4699 1
Na Na1 4 0.0000 0.0000 0.5000 1
Y Y2 4 0.0000 0.0000 0.0000 1
W W3 16 0.0925 0.1838 0.2604 1
O O4 16 0.0298 0.3520 0.8983 1
O O5 16 0.0608 0.3863 0.4128 1
O O6 16 0.0796 0.3229 0.1829 1
O O7 16 0.1838 0.7846 0.6449 1
] | 4.757 | 0.006 | 0.6607 | 0.0101 |
MP | Ba2Mg3F10 | data_[Ba8Mg12F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.7439]
_cell_length_b [6.0327]
_cell_length_c [7.9277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Mg3F10]
_chemical_formula_sum '[Ba8 Mg12 F40]'
_cell_volume [831.1691]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1137 0.5000 0.7191 1
Ba Ba1 4 0.2162 0.5000 0.3152 1
Mg Mg2 4 0.0000 0.2540 0.0000 1
Mg Mg3 4 0.0742 0.0000 0.4541 1
Mg Mg4 4 0.1771 0.0000 0.0143 1
F F5 8 0.1108 0.2529 0.0247 1
F F6 8 0.1484 0.2380 0.4746 1
F F7 4 0.0000 0.2188 0.5000 1
F F8 4 0.0171 0.5000 0.1792 1
F F9 4 0.0224 0.0000 0.1818 1
F F10 4 0.1344 0.0000 0.7435 1
F F11 4 0.2363 0.0000 0.2780 1
F F12 4 0.2500 0.2500 0.0000 1
] | 6.96 | 0.006 | 0.7568 | 0.0101 |
MP | CdI2 | data_[Cd25I50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3366]
_cell_length_b [4.3366]
_cell_length_c [184.0340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd25 I50]'
_cell_volume [2997.2166]
_cell_formula_units_Z [25]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.3333 0.6667 0.0500 1
Cd Cd1 1 0.3333 0.6667 0.1300 1
Cd Cd2 1 0.3333 0.6667 0.2100 1
Cd Cd3 1 0.3333 0.6667 0.2900 1
Cd Cd4 1 0.3333 0.6667 0.3700 1
Cd Cd5 1 0.3333 0.6667 0.4500 1
Cd Cd6 1 0.3333 0.6667 0.5300 1
Cd Cd7 1 0.3333 0.6667 0.6100 1
Cd Cd8 1 0.3333 0.6667 0.6900 1
Cd Cd9 1 0.3333 0.6667 0.7700 1
Cd Cd10 1 0.3333 0.6667 0.8500 1
Cd Cd11 1 0.3333 0.6667 0.9300 1
Cd Cd12 1 0.3333 0.6667 0.9700 1
Cd Cd13 1 0.6667 0.3333 0.0100 1
Cd Cd14 1 0.6667 0.3333 0.0900 1
Cd Cd15 1 0.6667 0.3333 0.1700 1
Cd Cd16 1 0.6667 0.3333 0.2500 1
Cd Cd17 1 0.6667 0.3333 0.3300 1
Cd Cd18 1 0.6667 0.3333 0.4100 1
Cd Cd19 1 0.6667 0.3333 0.4900 1
Cd Cd20 1 0.6667 0.3333 0.5700 1
Cd Cd21 1 0.6667 0.3333 0.6500 1
Cd Cd22 1 0.6667 0.3333 0.7300 1
Cd Cd23 1 0.6667 0.3333 0.8100 1
Cd Cd24 1 0.6667 0.3333 0.8900 1
I I25 1 0.0000 0.0000 0.0006 1
I I26 1 0.0000 0.0000 0.0406 1
I I27 1 0.0000 0.0000 0.0806 1
I I28 1 0.0000 0.0000 0.1206 1
I I29 1 0.0000 0.0000 0.1606 1
I I30 1 0.0000 0.0000 0.2006 1
I I31 1 0.0000 0.0000 0.2406 1
I I32 1 0.0000 0.0000 0.2806 1
I I33 1 0.0000 0.0000 0.3206 1
I I34 1 0.0000 0.0000 0.3606 1
I I35 1 0.0000 0.0000 0.4006 1
I I36 1 0.0000 0.0000 0.4406 1
I I37 1 0.0000 0.0000 0.4806 1
I I38 1 0.0000 0.0000 0.5206 1
I I39 1 0.0000 0.0000 0.5606 1
I I40 1 0.0000 0.0000 0.6006 1
I I41 1 0.0000 0.0000 0.6406 1
I I42 1 0.0000 0.0000 0.6806 1
I I43 1 0.0000 0.0000 0.7206 1
I I44 1 0.0000 0.0000 0.7606 1
I I45 1 0.0000 0.0000 0.8006 1
I I46 1 0.0000 0.0000 0.8406 1
I I47 1 0.0000 0.0000 0.8806 1
I I48 1 0.0000 0.0000 0.9206 1
I I49 1 0.0000 0.0000 0.9606 1
I I50 1 0.3333 0.6667 0.0194 1
I I51 1 0.3333 0.6667 0.0994 1
I I52 1 0.3333 0.6667 0.1794 1
I I53 1 0.3333 0.6667 0.2594 1
I I54 1 0.3333 0.6667 0.3394 1
I I55 1 0.3333 0.6667 0.4194 1
I I56 1 0.3333 0.6667 0.4994 1
I I57 1 0.3333 0.6667 0.5794 1
I I58 1 0.3333 0.6667 0.6594 1
I I59 1 0.3333 0.6667 0.7394 1
I I60 1 0.3333 0.6667 0.8194 1
I I61 1 0.3333 0.6667 0.8994 1
I I62 1 0.6667 0.3333 0.0594 1
I I63 1 0.6667 0.3333 0.1394 1
I I64 1 0.6667 0.3333 0.2194 1
I I65 1 0.6667 0.3333 0.2994 1
I I66 1 0.6667 0.3333 0.3794 1
I I67 1 0.6667 0.3333 0.4594 1
I I68 1 0.6667 0.3333 0.5394 1
I I69 1 0.6667 0.3333 0.6194 1
I I70 1 0.6667 0.3333 0.6994 1
I I71 1 0.6667 0.3333 0.7794 1
I I72 1 0.6667 0.3333 0.8594 1
I I73 1 0.6667 0.3333 0.9394 1
I I74 1 0.6667 0.3333 0.9794 1
] | 2.36 | 0.002 | 0.4923 | 0.0042 |
MP | InAsO6 | data_[In8As8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.9785]
_cell_length_b [10.5376]
_cell_length_c [10.5511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [InAsO6]
_chemical_formula_sum '[In8 As8 O48]'
_cell_volume [998.2652]
_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
[
In In0 8 0.1419 0.6823 0.1240 1
As As1 8 0.0420 0.1295 0.6640 1
O O2 8 0.0034 0.0274 0.3273 1
O O3 8 0.0430 0.2000 0.8123 1
O O4 8 0.0843 0.7115 0.9279 1
O O5 8 0.1843 0.0372 0.0637 1
O O6 8 0.2220 0.1442 0.6034 1
O O7 8 0.2424 0.1688 0.3132 1
] | 0.503 | 0.402 | 0.2058 | 0.2556 |
MP | KCa2Nb3O10 | data_[K4Ca8Nb12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9516]
_cell_length_b [29.9365]
_cell_length_c [7.8721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [KCa2Nb3O10]
_chemical_formula_sum '[K4 Ca8 Nb12 O40]'
_cell_volume [931.2514]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2569 0.7501 1
Ca Ca1 4 0.0000 0.4237 0.2542 1
Ca Ca2 4 0.0000 0.4282 0.7605 1
Nb Nb3 4 0.0000 0.0019 0.9972 1
Nb Nb4 4 0.0000 0.1417 0.4978 1
Nb Nb5 4 0.0000 0.1436 0.0054 1
O O6 4 0.0000 0.0184 0.2329 1
O O7 4 0.0000 0.0624 0.5540 1
O O8 4 0.0000 0.0655 0.9301 1
O O9 4 0.0000 0.1182 0.2503 1
O O10 4 0.0000 0.1412 0.7498 1
O O11 4 0.0000 0.2010 0.4595 1
O O12 4 0.0000 0.2030 0.0404 1
O O13 4 0.0000 0.3721 0.5062 1
O O14 4 0.0000 0.3741 0.9952 1
O O15 4 0.0000 0.4996 0.9613 1
] | 1.966 | 0.012 | 0.4514 | 0.0176 |
MP | Ge7F16 | data_[Ge28F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [18.4285]
_cell_length_b [7.7585]
_cell_length_c [10.4356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ge7F16]
_chemical_formula_sum '[Ge28 F64]'
_cell_volume [1491.9523]
_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 0.0847 0.3504 0.4074 1
Ge Ge1 4 0.1521 0.0802 0.0275 1
Ge Ge2 4 0.2180 0.4491 0.6921 1
Ge Ge3 4 0.2980 0.0612 0.3038 1
Ge Ge4 4 0.3657 0.4013 0.9573 1
Ge Ge5 4 0.4356 0.1714 0.5901 1
Ge Ge6 4 0.4991 0.3235 0.2518 1
F F7 4 0.0545 0.3554 0.6990 1
F F8 4 0.0777 0.0505 0.7999 1
F F9 4 0.1386 0.4849 0.9924 1
F F10 4 0.1509 0.1714 0.4812 1
F F11 4 0.1568 0.3589 0.2628 1
F F12 4 0.2260 0.0086 0.1522 1
F F13 4 0.2312 0.1072 0.9046 1
F F14 4 0.2719 0.3816 0.1058 1
F F15 4 0.2884 0.4939 0.8460 1
F F16 4 0.3476 0.1391 0.7484 1
F F17 4 0.3691 0.3617 0.5338 1
F F18 4 0.3810 0.0228 0.4898 1
F F19 4 0.4168 0.2042 0.2137 1
F F20 4 0.4399 0.4942 0.8133 1
F F21 4 0.4981 0.4233 0.0942 1
F F22 4 0.4981 0.2280 0.4184 1
] | 4.414 | 0.0 | 0.6421 | 0.0 |
MP | Y2MgSe4 | data_[Y8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.1943]
_cell_length_b [4.0231]
_cell_length_c [14.1475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y2MgSe4]
_chemical_formula_sum '[Y8 Mg4 Se16]'
_cell_volume [750.9799]
_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 0.1163 0.2500 0.9270 1
Y Y1 4 0.1427 0.2500 0.2975 1
Mg Mg2 4 0.1091 0.7500 0.5438 1
Se Se3 4 0.0080 0.7500 0.3819 1
Se Se4 4 0.0283 0.2500 0.1190 1
Se Se5 4 0.2211 0.2500 0.7519 1
Se Se6 4 0.2390 0.2500 0.4867 1
] | 1.57 | 0.069 | 0.4031 | 0.0698 |
MP | BaP2(HO3)2 | data_[Ba6P12H12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7115]
_cell_length_b [11.8899]
_cell_length_c [13.1662]
_cell_angle_alpha [105.9624]
_cell_angle_beta [98.0655]
_cell_angle_gamma [99.4106]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaP2(HO3)2]
_chemical_formula_sum '[Ba6 P12 H12 O36]'
_cell_volume [1122.9676]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0567 0.0353 0.1922 1
Ba Ba1 2 0.2942 0.3765 0.5245 1
Ba Ba2 2 0.4796 0.1698 0.7552 1
P P3 2 0.0293 0.7785 0.3375 1
P P4 2 0.1241 0.8843 0.5690 1
P P5 2 0.3030 0.1872 0.0189 1
P P6 2 0.3088 0.7055 0.4616 1
P P7 2 0.4244 0.3356 0.2427 1
P P8 2 0.4342 0.8779 0.8380 1
H H9 2 0.0183 0.5920 0.8559 1
H H10 2 0.0611 0.5793 0.6349 1
H H11 2 0.2154 0.8077 0.0490 1
H H12 2 0.2228 0.4349 0.9324 1
H H13 2 0.3638 0.0258 0.3939 1
H H14 2 0.4026 0.5713 0.1499 1
O O15 2 0.0435 0.1822 0.4106 1
O O16 2 0.0947 0.8932 0.4476 1
O O17 2 0.1219 0.8161 0.2553 1
O O18 2 0.1220 0.6770 0.3764 1
O O19 2 0.1341 0.1094 0.0272 1
O O20 2 0.1682 0.2690 0.6801 1
O O21 2 0.2033 0.0059 0.6463 1
O O22 2 0.2485 0.8960 0.8422 1
O O23 2 0.2764 0.8040 0.5653 1
O O24 2 0.2812 0.2804 0.2924 1
O O25 2 0.3085 0.2113 0.9134 1
O O26 2 0.3297 0.5948 0.4919 1
O O27 2 0.3478 0.3135 0.1147 1
O O28 2 0.4191 0.7416 0.7632 1
O O29 2 0.4355 0.0346 0.1946 1
O O30 2 0.4629 0.7604 0.4196 1
O O31 2 0.4760 0.1306 0.0452 1
O O32 2 0.4871 0.5352 0.7090 1
] | 2.972 | 0.473 | 0.546 | 0.2851 |
MP | Li3V3Cr2O10 | data_[Li3V3Cr2O10]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1155]
_cell_length_b [5.1678]
_cell_length_c [7.8286]
_cell_angle_alpha [73.4141]
_cell_angle_beta [73.8820]
_cell_angle_gamma [79.1955]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3V3Cr2O10]
_chemical_formula_sum '[Li3 V3 Cr2 O10]'
_cell_volume [189.2281]
_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 0.4919 0.2108 0.5731 1
Li Li1 1 0.0000 0.5000 0.5000 1
V V2 2 0.0055 0.6817 0.1181 1
V V3 1 0.5000 0.0000 0.0000 1
Cr Cr4 2 0.0123 0.8950 0.6910 1
O O5 2 0.1983 0.3263 0.0600 1
O O6 2 0.2059 0.5280 0.6724 1
O O7 2 0.2209 0.1150 0.4677 1
O O8 2 0.2337 0.9693 0.8629 1
O O9 2 0.2474 0.7759 0.2210 1
] | 1.167 | 0.093 | 0.3437 | 0.0879 |
MP | KP(HO2)2 | data_[K4P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8251]
_cell_length_b [7.3543]
_cell_length_c [7.9036]
_cell_angle_alpha [86.8843]
_cell_angle_beta [83.6230]
_cell_angle_gamma [87.1991]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KP(HO2)2]
_chemical_formula_sum '[K4 P4 H8 O16]'
_cell_volume [393.3024]
_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 0.1956 0.3334 0.4033 1
K K1 2 0.2095 0.1683 0.9354 1
P P2 2 0.2582 0.6534 0.8620 1
P P3 2 0.3210 0.8407 0.3539 1
H H4 2 0.1632 0.6744 0.1893 1
H H5 2 0.1926 0.8968 0.6230 1
H H6 2 0.3900 0.4234 0.6842 1
H H7 2 0.4921 0.1480 0.1831 1
O O8 2 0.1218 0.8107 0.8024 1
O O9 2 0.1325 0.7408 0.3082 1
O O10 2 0.1962 0.5774 0.0421 1
O O11 2 0.2385 0.9623 0.5078 1
O O12 2 0.2589 0.4917 0.7375 1
O O13 2 0.3938 0.9702 0.2050 1
O O14 2 0.4740 0.6979 0.4085 1
O O15 2 0.4797 0.7160 0.8459 1
] | 5.216 | 0.033 | 0.6837 | 0.0392 |
MP | Cs(Nb2Cl5)3 | data_[Cs4Nb24Cl60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [18.3087]
_cell_length_b [13.8620]
_cell_length_c [9.5907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Cs(Nb2Cl5)3]
_chemical_formula_sum '[Cs4 Nb24 Cl60]'
_cell_volume [2434.0897]
_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 0.2500 0.2539 0.8158 1
Nb Nb1 8 0.0292 0.3930 0.1445 1
Nb Nb2 8 0.1689 0.1074 0.3317 1
Nb Nb3 4 0.1046 0.5000 0.9221 1
Nb Nb4 2 0.2500 0.0000 0.1190 1
Nb Nb5 2 0.2500 0.0000 0.5462 1
Cl Cl6 8 0.0664 0.2504 0.3288 1
Cl Cl7 8 0.0902 0.3774 0.7343 1
Cl Cl8 8 0.1511 0.1205 0.5870 1
Cl Cl9 8 0.1544 0.1221 0.0766 1
Cl Cl10 8 0.1585 0.3787 0.0797 1
Cl Cl11 4 0.0000 0.2509 0.0000 1
Cl Cl12 4 0.0612 0.0000 0.3296 1
Cl Cl13 4 0.0682 0.5000 0.3370 1
Cl Cl14 4 0.2500 0.2498 0.3429 1
Cl Cl15 2 0.2500 0.0000 0.8316 1
Cl Cl16 2 0.2500 0.5000 0.8184 1
] | 0.967 | 0.0 | 0.3088 | 0.0 |
MP | Ti(FeO2)2 | data_[Ti4Fe8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.0008]
_cell_length_b [10.0250]
_cell_length_c [10.1176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ti(FeO2)2]
_chemical_formula_sum '[Ti4 Fe8 O16]'
_cell_volume [304.3666]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.1253 0.4286 1
Fe Fe1 4 0.0000 0.1410 0.0775 1
Fe Fe2 4 0.0000 0.3984 0.2148 1
O O3 4 0.0000 0.0350 0.2627 1
O O4 4 0.0000 0.2104 0.6159 1
O O5 4 0.0000 0.2559 0.8943 1
O O6 4 0.0000 0.4932 0.0056 1
] | 1.456 | 0.072 | 0.3875 | 0.0722 |
MP | Zr(WO4)2 | data_[Zr12W24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.0017]
_cell_length_b [9.3006]
_cell_length_c [27.5640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Zr(WO4)2]
_chemical_formula_sum '[Zr12 W24 O96]'
_cell_volume [2307.6796]
_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
[
Zr Zr0 4 0.1767 0.7116 0.0775 1
Zr Zr1 4 0.2271 0.7230 0.4243 1
Zr Zr2 4 0.2318 0.7574 0.7460 1
W W3 4 0.0390 0.6016 0.9478 1
W W4 4 0.0858 0.5997 0.6249 1
W W5 4 0.1171 0.1262 0.6847 1
W W6 4 0.1480 0.6436 0.2836 1
W W7 4 0.1900 0.1239 0.0537 1
W W8 4 0.2247 0.1197 0.3781 1
O O9 4 0.0069 0.6864 0.4395 1
O O10 4 0.0131 0.0684 0.6320 1
O O11 4 0.0341 0.7169 0.7819 1
O O12 4 0.0360 0.1849 0.3917 1
O O13 4 0.0475 0.1915 0.2236 1
O O14 4 0.0476 0.2139 0.9065 1
O O15 4 0.0519 0.9587 0.8623 1
O O16 4 0.0973 0.9575 0.5412 1
O O17 4 0.0974 0.6426 0.0104 1
O O18 4 0.1102 0.2414 0.5574 1
O O19 4 0.1403 0.6485 0.6873 1
O O20 4 0.1417 0.9319 0.0636 1
O O21 4 0.1727 0.9536 0.7129 1
O O22 4 0.1769 0.7576 0.9189 1
O O23 4 0.1825 0.4558 0.2667 1
O O24 4 0.1913 0.9379 0.3996 1
O O25 4 0.1950 0.6709 0.3465 1
O O26 4 0.2003 0.4773 0.9325 1
O O27 4 0.2117 0.1489 0.3120 1
O O28 4 0.2184 0.2066 0.9936 1
O O29 4 0.2276 0.4927 0.5929 1
O O30 4 0.2351 0.7781 0.6051 1
O O31 4 0.2423 0.7726 0.1512 1
O O32 4 0.2442 0.2348 0.7473 1
] | 3.199 | 0.06 | 0.5635 | 0.0626 |
MP | MnF4 | data_[Mn16F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [12.8690]
_cell_length_b [12.8690]
_cell_length_c [6.2957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [MnF4]
_chemical_formula_sum '[Mn16 F64]'
_cell_volume [1042.6461]
_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
[
Mn Mn0 16 0.1198 0.3695 0.8870 1
F F1 16 0.0259 0.1330 0.4089 1
F F2 16 0.0301 0.1096 0.8215 1
F F3 16 0.1112 0.2698 0.0737 1
F F4 16 0.1316 0.2665 0.6540 1
] | 1.325 | 0.0 | 0.3685 | 0.0 |
MP | CeZr4O10 | data_[Ce2Zr8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.6816]
_cell_length_b [3.6816]
_cell_length_c [26.1445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CeZr4O10]
_chemical_formula_sum '[Ce2 Zr8 O20]'
_cell_volume [354.3640]
_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
Zr Zr1 4 0.0000 0.0000 0.2010 1
Zr Zr2 4 0.0000 0.0000 0.3972 1
O O3 8 0.0000 0.5000 0.0540 1
O O4 8 0.0000 0.5000 0.1519 1
O O5 4 0.0000 0.5000 0.2500 1
] | 2.07 | 0.077 | 0.4628 | 0.076 |
MP | Li(PrGe)4 | data_[Li4Pr16Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5003]
_cell_length_b [15.3482]
_cell_length_c [8.0752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li(PrGe)4]
_chemical_formula_sum '[Li4 Pr16 Ge16]'
_cell_volume [929.5857]
_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 0.1569 0.2500 0.5330 1
Pr Pr1 8 0.0257 0.6015 0.1901 1
Pr Pr2 8 0.1756 0.6282 0.6784 1
Ge Ge3 8 0.1567 0.0365 0.4680 1
Ge Ge4 4 0.0143 0.2500 0.0789 1
Ge Ge5 4 0.2285 0.7500 0.3682 1
] | 0.055 | 0.0 | 0.0406 | 0.0 |
MP | GaCuAu2 | data_[Ga2Cu2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.8349]
_cell_length_b [10.4379]
_cell_length_c [14.7490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [GaCuAu2]
_chemical_formula_sum '[Ga2 Cu2 Au4]'
_cell_volume [1514.0713]
_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
[
Ga Ga0 2 0.0000 0.5000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Au Au2 4 0.2497 0.0000 0.0000 1
] | 1.215 | 1.138 | 0.3515 | 0.4888 |
MP | Na2TmPWO8 | data_[Na16Tm8P8W8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tm 1.2500 1.7500 1.0950
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [6.8610]
_cell_length_b [12.1603]
_cell_length_c [18.2427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [Na2TmPWO8]
_chemical_formula_sum '[Na16 Tm8 P8 W8 O64]'
_cell_volume [1522.0360]
_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 16 0.0107 0.0627 0.8471 1
Tm Tm1 8 0.2500 0.1776 0.5000 1
P P2 8 0.2500 0.0692 0.0000 1
W W3 8 0.0000 0.2500 0.1764 1
O O4 16 0.0449 0.1300 0.2320 1
O O5 16 0.0739 0.1495 0.9923 1
O O6 16 0.2147 0.2246 0.6190 1
O O7 16 0.2373 0.4927 0.9322 1
] | 4.802 | 0.007 | 0.663 | 0.0115 |
MP | YScCu2 | data_[Y2Sc2Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0922]
_cell_length_b [10.2909]
_cell_length_c [14.6205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [YScCu2]
_chemical_formula_sum '[Y2 Sc2 Cu4]'
_cell_volume [1518.4597]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.5000 0.0000 1
Sc Sc1 2 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.2417 0.0000 1
] | 0.043 | 2.546 | 0.0335 | 0.7353 |
MP | ErHO2 | data_[Er2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.3077]
_cell_length_b [3.6162]
_cell_length_c [5.9516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ErHO2]
_chemical_formula_sum '[Er2 H2 O4]'
_cell_volume [87.2805]
_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 0.1638 0.2500 0.8112 1
H H1 2 0.4835 0.7500 0.5963 1
O O2 2 0.2472 0.7500 0.5667 1
O O3 2 0.2674 0.7500 0.0534 1
] | 3.989 | 0.0 | 0.6171 | 0.0 |
MP | Ca3Ge(ClO2)2 | data_[Ca12Ge4Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7868]
_cell_length_b [10.4475]
_cell_length_c [5.7655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3Ge(ClO2)2]
_chemical_formula_sum '[Ca12 Ge4 Cl8 O16]'
_cell_volume [709.9755]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1633 0.5803 0.1172 1
Ca Ca1 4 0.0403 0.2500 0.3980 1
Ge Ge2 4 0.2214 0.7500 0.6782 1
Cl Cl3 8 0.0701 0.0674 0.7515 1
O O4 8 0.1967 0.1175 0.2785 1
O O5 4 0.1022 0.7500 0.8725 1
O O6 4 0.1645 0.7500 0.3941 1
] | 4.198 | 0.014 | 0.6297 | 0.0199 |
MP | Na2MoC3SeN3 | data_[Na32Mo16C48Se16N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [15.4391]
_cell_length_b [15.4391]
_cell_length_c [11.1128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Na2MoC3SeN3]
_chemical_formula_sum '[Na32 Mo16 C48 Se16 N48]'
_cell_volume [2648.9036]
_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
[
Na Na0 16 0.0000 0.1337 0.3922 1
Na Na1 16 0.1409 0.2500 0.6250 1
Mo Mo2 16 0.0000 0.0954 0.9048 1
C C3 32 0.0883 0.2012 0.8826 1
C C4 16 0.0000 0.1078 0.7131 1
Se Se5 16 0.0000 0.1324 0.1251 1
N N6 32 0.1287 0.2360 0.3910 1
N N7 16 0.0000 0.1203 0.6078 1
] | 1.675 | 0.075 | 0.4167 | 0.0745 |
MP | TiS | data_[Ti2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [20.0071]
_cell_length_b [34.6482]
_cell_length_c [18.6237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TiS]
_chemical_formula_sum '[Ti2 S2]'
_cell_volume [12910.0997]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.1146 1
S S1 2 0.0000 0.0000 0.0029 1
] | 0.796 | 2.851 | 0.2751 | 0.7734 |
MP | Te2MoO7 | data_[Te8Mo4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.3892]
_cell_length_b [9.1941]
_cell_length_c [16.0570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te2MoO7]
_chemical_formula_sum '[Te8 Mo4 O28]'
_cell_volume [643.9134]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.1659 0.5281 0.2794 1
Te Te1 4 0.2915 0.7118 0.6124 1
Mo Mo2 4 0.1186 0.1311 0.5686 1
O O3 4 0.0233 0.1839 0.0625 1
O O4 4 0.0307 0.6006 0.0514 1
O O5 4 0.0629 0.1011 0.6863 1
O O6 4 0.1056 0.1524 0.8586 1
O O7 4 0.4090 0.6591 0.2019 1
O O8 4 0.4174 0.5326 0.6877 1
O O9 4 0.4850 0.6255 0.9314 1
] | 2.861 | 0.0 | 0.537 | 0.0 |
MP | ThH18S2O17 | data_[Th2H36S4O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
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/m]
_cell_length_a [7.2530]
_cell_length_b [12.3489]
_cell_length_c [8.1485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ThH18S2O17]
_chemical_formula_sum '[Th2 H36 S4 O34]'
_cell_volume [723.1030]
_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
[
Th Th0 2 0.2583 0.2500 0.7778 1
H H1 4 0.0436 0.1862 0.0764 1
H H2 4 0.0611 0.1859 0.4198 1
H H3 4 0.2310 0.5931 0.7533 1
H H4 4 0.3011 0.0521 0.0232 1
H H5 4 0.3154 0.6845 0.1298 1
H H6 4 0.3351 0.0614 0.5337 1
H H7 4 0.3755 0.6549 0.6628 1
H H8 4 0.4608 0.5996 0.3924 1
H H9 4 0.4843 0.1218 0.0754 1
S S10 4 0.1107 0.5260 0.2620 1
O O11 4 0.0493 0.0892 0.2554 1
O O12 4 0.0594 0.0958 0.7391 1
O O13 4 0.2032 0.5540 0.1160 1
O O14 4 0.2393 0.5472 0.4177 1
O O15 4 0.3545 0.6271 0.7699 1
O O16 4 0.3730 0.1147 0.9874 1
O O17 4 0.4063 0.1218 0.5937 1
O O18 2 0.0448 0.2500 0.0032 1
O O19 2 0.0658 0.2500 0.4934 1
O O20 2 0.3932 0.7500 0.1574 1
] | 4.792 | 0.023 | 0.6625 | 0.0295 |
MP | AsS3(NF3)2 | data_[As2S6N4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7968]
_cell_length_b [8.0427]
_cell_length_c [9.6319]
_cell_angle_alpha [88.8850]
_cell_angle_beta [81.0101]
_cell_angle_gamma [74.6650]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AsS3(NF3)2]
_chemical_formula_sum '[As2 S6 N4 F12]'
_cell_volume [427.6357]
_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
[
As As0 2 0.0733 0.7697 0.2264 1
S S1 2 0.2676 0.6538 0.8042 1
S S2 2 0.4501 0.2592 0.4314 1
S S3 2 0.4750 0.2029 0.1457 1
N N4 2 0.3438 0.6556 0.6372 1
N N5 2 0.3588 0.1853 0.3056 1
F F6 2 0.0273 0.5844 0.3189 1
F F7 2 0.1259 0.9511 0.1323 1
F F8 2 0.1301 0.0932 0.6399 1
F F9 2 0.1678 0.2300 0.8655 1
F F10 2 0.2782 0.6313 0.0905 1
F F11 2 0.3195 0.7638 0.3162 1
] | 0.587 | 0.184 | 0.2275 | 0.1468 |
MP | CsNaNbOF5 | data_[Cs8Na8Nb8O8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.5956]
_cell_length_b [13.5360]
_cell_length_c [11.4086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CsNaNbOF5]
_chemical_formula_sum '[Cs8 Na8 Nb8 O8 F40]'
_cell_volume [1327.3897]
_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 4 0.0000 0.1171 0.7500 1
Cs Cs1 4 0.0000 0.4191 0.2500 1
Na Na2 8 0.2462 0.1473 0.4233 1
Nb Nb3 8 0.2453 0.1328 0.0854 1
O O4 8 0.2197 0.0889 0.2313 1
F F5 8 0.0239 0.1229 0.0373 1
F F6 8 0.0259 0.3482 0.5977 1
F F7 8 0.2120 0.4979 0.5129 1
F F8 8 0.2215 0.2776 0.1166 1
F F9 8 0.2275 0.3139 0.4090 1
] | 4.349 | 0.0 | 0.6384 | 0.0 |
MP | Sc5(GeN3)3 | data_[Sc40Ge24N72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [10.3040]
_cell_length_b [11.2552]
_cell_length_c [15.1898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Sc5(GeN3)3]
_chemical_formula_sum '[Sc40 Ge24 N72]'
_cell_volume [1761.6210]
_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
[
Sc Sc0 16 0.1921 0.2374 0.8921 1
Sc Sc1 8 0.0000 0.0025 0.6270 1
Sc Sc2 8 0.0000 0.0316 0.9016 1
Sc Sc3 8 0.2354 0.0000 0.5000 1
Ge Ge4 8 0.0000 0.2143 0.2546 1
Ge Ge5 8 0.0000 0.2453 0.0453 1
Ge Ge6 8 0.2500 0.0133 0.2500 1
N N7 16 0.1297 0.1164 0.2962 1
N N8 16 0.1421 0.1456 0.0212 1
N N9 16 0.2281 0.0612 0.8605 1
N N10 8 0.0000 0.1105 0.4874 1
N N11 8 0.0000 0.1882 0.8518 1
N N12 8 0.0000 0.1959 0.6576 1
] | 1.862 | 0.379 | 0.4395 | 0.2456 |
MP | SrLaMgTaO6 | data_[Sr2La2Mg2Ta2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.6807]
_cell_length_b [5.7137]
_cell_length_c [9.8414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrLaMgTaO6]
_chemical_formula_sum '[Sr2 La2 Mg2 Ta2 O12]'
_cell_volume [260.7366]
_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 2 0.2562 0.2727 0.2506 1
La La1 2 0.7403 0.2156 0.7530 1
Mg Mg2 2 0.9993 0.2525 0.5002 1
Ta Ta3 2 0.5007 0.2521 0.0010 1
O O4 2 0.1655 0.2644 0.7576 1
O O5 2 0.2749 0.0266 0.0385 1
O O6 2 0.3393 0.4702 0.5456 1
O O7 2 0.6793 0.0140 0.4561 1
O O8 2 0.7323 0.4601 0.9549 1
O O9 2 0.8122 0.2288 0.2425 1
] | 4.076 | 0.0 | 0.6224 | 0.0 |
MP | NaSr2IO6 | data_[Na4Sr8I4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2194]
_cell_length_b [8.2194]
_cell_length_c [8.2194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaSr2IO6]
_chemical_formula_sum '[Na4 Sr8 I4 O24]'
_cell_volume [555.2967]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
Sr Sr1 8 0.2500 0.2500 0.2500 1
I I2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2301 1
] | 2.417 | 0.039 | 0.4978 | 0.0447 |
MP | Cs3AlGe2O7 | data_[Cs12Al4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [C2/c]
_cell_length_a [9.7834]
_cell_length_b [17.5350]
_cell_length_c [7.7546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3AlGe2O7]
_chemical_formula_sum '[Cs12 Al4 Ge8 O28]'
_cell_volume [1066.3542]
_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 0.2102 0.1958 0.2280 1
Cs Cs1 4 0.0000 0.0114 0.7500 1
Al Al2 4 0.0000 0.4424 0.7500 1
Ge Ge3 8 0.1617 0.4008 0.2381 1
O O4 8 0.0993 0.3794 0.9744 1
O O5 8 0.1406 0.1367 0.5637 1
O O6 8 0.1590 0.4983 0.7679 1
O O7 4 0.0000 0.3549 0.2500 1
] | 3.447 | 0.0 | 0.5815 | 0.0 |
MP | K2OsCBr5O | data_[K8Os4C4Br20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.8327]
_cell_length_b [10.8706]
_cell_length_c [7.5173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2OsCBr5O]
_chemical_formula_sum '[K8 Os4 C4 Br20 O4]'
_cell_volume [1212.0890]
_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 0.1471 0.0001 0.6714 1
Os Os1 4 0.1136 0.7500 0.1902 1
C C2 4 0.0228 0.7500 0.0257 1
Br Br3 8 0.1167 0.5184 0.2031 1
Br Br4 4 0.0063 0.7500 0.4540 1
Br Br5 4 0.2280 0.7500 0.9399 1
Br Br6 4 0.2496 0.2500 0.9141 1
O O7 4 0.0327 0.2500 0.0855 1
] | 0.539 | 0.262 | 0.2154 | 0.1897 |
MP | BaHo2O4 | data_[Ba4Ho8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ho 1.2300 1.7500 1.0410
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4777]
_cell_length_b [3.4646]
_cell_length_c [12.1622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaHo2O4]
_chemical_formula_sum '[Ba4 Ho8 O16]'
_cell_volume [441.4995]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2468 0.7500 0.3509 1
Ho Ho1 4 0.0733 0.7500 0.1107 1
Ho Ho2 4 0.0776 0.7500 0.6089 1
O O3 4 0.0189 0.2500 0.7172 1
O O4 4 0.0699 0.7500 0.9261 1
O O5 4 0.1145 0.2500 0.4819 1
O O6 4 0.2094 0.2500 0.1573 1
] | 3.226 | 0.0 | 0.5655 | 0.0 |
MP | ZnH16(IO8)2 | data_[Zn2H32I4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8273]
_cell_length_b [5.5711]
_cell_length_c [12.0337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH16(IO8)2]
_chemical_formula_sum '[Zn2 H32 I4 O32]'
_cell_volume [667.8207]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0495 0.6550 0.7293 1
H H2 4 0.1119 0.1682 0.8415 1
H H3 4 0.1201 0.0477 0.5830 1
H H4 4 0.1897 0.7309 0.9763 1
H H5 4 0.2110 0.2362 0.1536 1
H H6 4 0.2461 0.6669 0.6119 1
H H7 4 0.3640 0.0980 0.8968 1
H H8 4 0.4854 0.1350 0.1705 1
I I9 4 0.3763 0.5386 0.8773 1
O O10 4 0.0268 0.1387 0.8494 1
O O11 4 0.1165 0.2129 0.6113 1
O O12 4 0.1655 0.7387 0.5480 1
O O13 4 0.2170 0.6772 0.8555 1
O O14 4 0.3061 0.2326 0.9039 1
O O15 4 0.3567 0.0358 0.2223 1
O O16 4 0.4390 0.5974 0.0576 1
O O17 4 0.4472 0.6416 0.3673 1
] | 2.069 | 0.021 | 0.4627 | 0.0275 |
MP | Sr2MnP3O11 | data_[Sr8Mn4P12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
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 [6.7493]
_cell_length_b [6.9393]
_cell_length_c [19.4456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2MnP3O11]
_chemical_formula_sum '[Sr8 Mn4 P12 O44]'
_cell_volume [898.4005]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.3192 0.1409 0.9270 1
Sr Sr1 4 0.3378 0.0432 0.2330 1
Mn Mn2 4 0.0397 0.6289 0.8765 1
P P3 4 0.1774 0.5439 0.2713 1
P P4 4 0.1782 0.6899 0.0431 1
P P5 4 0.4411 0.1380 0.5919 1
O O6 4 0.0002 0.6229 0.0796 1
O O7 4 0.0092 0.5114 0.7842 1
O O8 4 0.0775 0.6136 0.3357 1
O O9 4 0.0915 0.7409 0.4682 1
O O10 4 0.2961 0.1818 0.6431 1
O O11 4 0.3057 0.1334 0.7975 1
O O12 4 0.3081 0.6617 0.5850 1
O O13 4 0.3103 0.6950 0.2455 1
O O14 4 0.3108 0.5011 0.0321 1
O O15 4 0.3724 0.5224 0.8754 1
O O16 4 0.4906 0.1880 0.0505 1
] | 0.103 | 0.0 | 0.0659 | 0.0 |
MP | TaCuO3 | data_[Ta8Cu8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5751]
_cell_length_b [8.6120]
_cell_length_c [6.8232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaCuO3]
_chemical_formula_sum '[Ta8 Cu8 O24]'
_cell_volume [562.6460]
_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
[
Ta Ta0 4 0.0000 0.2003 0.5000 1
Ta Ta1 4 0.2471 0.5000 0.2662 1
Cu Cu2 4 0.0000 0.1571 0.0000 1
Cu Cu3 4 0.2225 0.0000 0.2079 1
O O4 8 0.0975 0.1645 0.7595 1
O O5 8 0.1294 0.3398 0.3886 1
O O6 4 0.1292 0.0000 0.4450 1
O O7 4 0.1776 0.5000 0.0166 1
] | 1.561 | 0.033 | 0.4019 | 0.0392 |
MP | Sn3N4 | data_[Sn24N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.1424]
_cell_length_b [9.1424]
_cell_length_c [9.1424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sn3N4]
_chemical_formula_sum '[Sn24 N32]'
_cell_volume [764.1656]
_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
[
Sn Sn0 16 0.1250 0.1250 0.6250 1
Sn Sn1 8 0.0000 0.0000 0.0000 1
N N2 32 0.1159 0.1159 0.3841 1
] | 0.234 | 0.052 | 0.1213 | 0.056 |
MP | BiN3O14 | data_[Bi2N6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8597]
_cell_length_b [8.7304]
_cell_length_c [9.6359]
_cell_angle_alpha [86.1158]
_cell_angle_beta [83.9011]
_cell_angle_gamma [77.0763]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BiN3O14]
_chemical_formula_sum '[Bi2 N6 O28]'
_cell_volume [640.1433]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.1583 0.7467 0.2271 1
N N1 2 0.0316 0.8044 0.8992 1
N N2 2 0.1627 0.4352 0.3283 1
N N3 2 0.3507 0.8024 0.4456 1
O O4 2 0.0069 0.2499 0.9737 1
O O5 2 0.0596 0.0648 0.1399 1
O O6 2 0.1504 0.4804 0.1968 1
O O7 2 0.1514 0.7255 0.8232 1
O O8 2 0.1625 0.5491 0.4096 1
O O9 2 0.1701 0.2182 0.6803 1
O O10 2 0.1730 0.3003 0.3710 1
O O11 2 0.1831 0.8561 0.4460 1
O O12 2 0.2199 0.3436 0.6711 1
O O13 2 0.4266 0.7221 0.3369 1
O O14 2 0.4341 0.8248 0.5384 1
O O15 2 0.4464 0.9480 0.1303 1
O O16 2 0.4485 0.0608 0.2000 1
O O17 2 0.4703 0.5716 0.9959 1
] | 0.227 | 0.204 | 0.1186 | 0.1583 |
MP | BaMg2FeH8 | data_[Ba1Mg2Fe1H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5566]
_cell_length_b [4.5566]
_cell_length_c [6.9699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [BaMg2FeH8]
_chemical_formula_sum '[Ba1 Mg2 Fe1 H8]'
_cell_volume [125.3221]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
Mg Mg1 2 0.3333 0.6667 0.1120 1
Fe Fe2 1 0.0000 0.0000 0.0000 1
H H3 6 0.1594 0.3188 0.8636 1
H H4 2 0.3333 0.6667 0.3908 1
] | 1.447 | 0.0 | 0.3863 | 0.0 |
MP | Li7Br3O2 | data_[Li14Br6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9828]
_cell_length_b [3.9828]
_cell_length_c [21.7498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li7Br3O2]
_chemical_formula_sum '[Li14 Br6 O4]'
_cell_volume [345.0040]
_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 0.0000 0.5000 0.0933 1
Li Li1 4 0.0000 0.0000 0.1810 1
Li Li2 2 0.0000 0.0000 0.0000 1
Br Br3 4 0.0000 0.0000 0.3108 1
Br Br4 2 0.0000 0.0000 0.5000 1
O O5 4 0.0000 0.0000 0.0922 1
] | 4.245 | 0.026 | 0.6324 | 0.0325 |
MP | MnMoO4 | data_[Mn2Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.8640]
_cell_length_b [5.8540]
_cell_length_c [5.0577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [MnMoO4]
_chemical_formula_sum '[Mn2 Mo2 O8]'
_cell_volume [143.9925]
_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 0.1828 0.7500 1
Mo Mo1 2 0.5000 0.3192 0.2500 1
O O2 4 0.2474 0.1263 0.1045 1
O O3 4 0.2881 0.3956 0.5575 1
] | 1.41 | 0.0 | 0.381 | 0.0 |
MP | Cs3Cr2I9 | data_[Cs18Cr12I54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [14.1209]
_cell_length_b [14.1209]
_cell_length_c [21.8005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs3Cr2I9]
_chemical_formula_sum '[Cs18 Cr12 I54]'
_cell_volume [3764.6083]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 18 0.0000 0.3341 0.2500 1
Cr Cr1 12 0.0000 0.0000 0.1667 1
I I2 36 0.0023 0.1627 0.1002 1
I I3 18 0.0000 0.1520 0.7500 1
] | 1.127 | 0.016 | 0.3371 | 0.0221 |
MP | Li2NiO2 | data_[Li2Ni1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1277]
_cell_length_b [3.1277]
_cell_length_c [5.0864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2NiO2]
_chemical_formula_sum '[Li2 Ni1 O2]'
_cell_volume [43.0899]
_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 0.3333 0.6667 0.6417 1
Ni Ni1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.2339 1
] | 0.912 | 0.003 | 0.2984 | 0.0058 |
MP | Li2WS4 | data_[Li8W4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.2076]
_cell_length_b [7.7696]
_cell_length_c [6.0719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2WS4]
_chemical_formula_sum '[Li8 W4 S16]'
_cell_volume [623.0876]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Li Li1 4 0.2325 0.2500 0.4952 1
W W2 4 0.0890 0.7500 0.6147 1
S S3 8 0.1664 0.5192 0.7446 1
S S4 4 0.0681 0.2500 0.2561 1
S S5 4 0.0911 0.7500 0.2526 1
] | 1.833 | 0.048 | 0.4361 | 0.0526 |
MP | Ce2ThO6 | data_[Ce4Th2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.9064]
_cell_length_b [5.5215]
_cell_length_c [11.7095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ce2ThO6]
_chemical_formula_sum '[Ce4 Th2 O12]'
_cell_volume [252.5630]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.3325 1
Th Th1 2 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.2521 0.1683 1
O O3 4 0.0000 0.2458 0.5000 1
] | 1.962 | 0.006 | 0.4509 | 0.0101 |
MP | K4P4O15 | data_[K16P16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.3345]
_cell_length_b [7.0182]
_cell_length_c [14.5384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K4P4O15]
_chemical_formula_sum '[K16 P16 O60]'
_cell_volume [1615.7218]
_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 0.0207 0.2910 0.9093 1
K K1 8 0.2275 0.0789 0.8757 1
P P2 8 0.1406 0.4114 0.2785 1
P P3 8 0.1705 0.0621 0.5950 1
O O4 8 0.0847 0.3751 0.1596 1
O O5 8 0.1097 0.0321 0.6378 1
O O6 8 0.1183 0.3994 0.8098 1
O O7 8 0.1420 0.2442 0.3468 1
O O8 8 0.1467 0.2639 0.5480 1
O O9 8 0.1720 0.0933 0.0243 1
O O10 8 0.2366 0.4298 0.2966 1
O O11 4 0.0000 0.0351 0.2500 1
] | 0.117 | 0.213 | 0.0725 | 0.1634 |
MP | NaSbNO4F3 | data_[Na8Sb8N8O32F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
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 [Pbca]
_cell_length_a [5.7555]
_cell_length_b [18.0006]
_cell_length_c [11.6885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NaSbNO4F3]
_chemical_formula_sum '[Na8 Sb8 N8 O32 F24]'
_cell_volume [1210.9637]
_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 0.1890 0.5146 0.8690 1
Sb Sb1 8 0.1557 0.1341 0.0998 1
N N2 8 0.2261 0.2406 0.3658 1
O O3 8 0.0618 0.2297 0.8140 1
O O4 8 0.1438 0.7252 0.9350 1
O O5 8 0.1481 0.0898 0.7091 1
O O6 8 0.2354 0.6702 0.3479 1
F F7 8 0.0045 0.5909 0.5320 1
F F8 8 0.0266 0.0507 0.1941 1
F F9 8 0.0961 0.5605 0.0542 1
] | 0.235 | 0.375 | 0.1216 | 0.2438 |
MP | AgBO2 | data_[Ag32B32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.6405]
_cell_length_b [8.7660]
_cell_length_c [19.9698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [AgBO2]
_chemical_formula_sum '[Ag32 B32 O64]'
_cell_volume [1512.5555]
_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
[
Ag Ag0 8 0.0029 0.2925 0.1106 1
Ag Ag1 8 0.1918 0.2605 0.2693 1
Ag Ag2 8 0.2177 0.3671 0.9140 1
Ag Ag3 4 0.0000 0.0000 0.0000 1
Ag Ag4 4 0.0000 0.4656 0.7500 1
B B5 8 0.0566 0.0472 0.8265 1
B B6 8 0.1112 0.2613 0.6329 1
B B7 8 0.1763 0.3731 0.5236 1
B B8 8 0.2184 0.0064 0.1335 1
O O9 8 0.0308 0.2030 0.8355 1
O O10 8 0.0653 0.0544 0.1609 1
O O11 8 0.0758 0.2828 0.5598 1
O O12 8 0.1523 0.4092 0.6629 1
O O13 8 0.1775 0.3839 0.4554 1
O O14 8 0.1970 0.0038 0.3054 1
O O15 8 0.2123 0.0429 0.0589 1
O O16 8 0.2417 0.1555 0.6439 1
] | 1.285 | 0.01 | 0.3624 | 0.0152 |
MP | Mn5SnO8 | data_[Mn10Sn2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.6489]
_cell_length_b [8.7235]
_cell_length_c [6.2388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.5852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mn5SnO8]
_chemical_formula_sum '[Mn10 Sn2 O16]'
_cell_volume [346.5731]
_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 4 0.0044 0.6234 0.7491 1
Mn Mn1 4 0.2433 0.3781 0.7406 1
Mn Mn2 2 0.0000 0.2400 0.0000 1
Sn Sn3 2 0.0000 0.0140 0.5000 1
O O4 4 0.0214 0.3725 0.7464 1
O O5 4 0.0230 0.8723 0.2667 1
O O6 4 0.2379 0.5988 0.7251 1
O O7 4 0.2383 0.6442 0.2384 1
] | 0.4 | 0.075 | 0.1766 | 0.0745 |
MP | Cs2TePO10 | data_[Cs8Te4P4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3000]
_cell_length_b [18.7513]
_cell_length_c [11.0292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.3656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2TePO10]
_chemical_formula_sum '[Cs8 Te4 P4 O40]'
_cell_volume [1150.2902]
_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 0.2259 0.1586 0.9812 1
Cs Cs1 4 0.4272 0.0523 0.6611 1
Te Te2 4 0.2683 0.6893 0.0144 1
P P3 4 0.0819 0.5491 0.3227 1
O O4 4 0.0030 0.7409 0.3974 1
O O5 4 0.0094 0.6208 0.9032 1
O O6 4 0.0392 0.1181 0.2791 1
O O7 4 0.0947 0.5121 0.7856 1
O O8 4 0.1086 0.5528 0.4727 1
O O9 4 0.1910 0.7194 0.1497 1
O O10 4 0.3248 0.5431 0.3627 1
O O11 4 0.3590 0.6812 0.8865 1
O O12 4 0.4583 0.7245 0.6212 1
O O13 4 0.4852 0.1207 0.3529 1
] | 0.025 | 0.367 | 0.0219 | 0.2402 |
MP | Ta2Te2O9 | data_[Ta8Te8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
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 [7.2422]
_cell_length_b [7.6672]
_cell_length_c [14.9667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ta2Te2O9]
_chemical_formula_sum '[Ta8 Te8 O36]'
_cell_volume [811.7280]
_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
[
Ta Ta0 4 0.0538 0.1988 0.9317 1
Ta Ta1 4 0.3638 0.0045 0.5969 1
Te Te2 4 0.1312 0.6285 0.8139 1
Te Te3 4 0.4566 0.0661 0.8287 1
O O4 4 0.1014 0.5885 0.6867 1
O O5 4 0.1130 0.1063 0.3486 1
O O6 4 0.1706 0.6671 0.0533 1
O O7 4 0.2098 0.1958 0.5394 1
O O8 4 0.2717 0.0592 0.7160 1
O O9 4 0.2803 0.0641 0.9059 1
O O10 4 0.4007 0.6519 0.8319 1
O O11 4 0.4870 0.1904 0.3297 1
O O12 2 0.0000 0.0000 0.0000 1
O O13 2 0.5000 0.0000 0.5000 1
] | 3.226 | 0.0 | 0.5655 | 0.0 |
MP | TlMo2P3O13 | data_[Tl4Mo8P12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9693]
_cell_length_b [19.3899]
_cell_length_c [6.5165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlMo2P3O13]
_chemical_formula_sum '[Tl4 Mo8 P12 O52]'
_cell_volume [1203.4890]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.3561 0.6592 0.5412 1
Mo Mo1 4 0.0605 0.6613 0.8868 1
Mo Mo2 4 0.3788 0.1235 0.3126 1
P P3 4 0.0340 0.1752 0.1547 1
P P4 4 0.2922 0.0896 0.7663 1
P P5 4 0.3029 0.5342 0.0094 1
O O6 4 0.0519 0.6526 0.1942 1
O O7 4 0.0590 0.6547 0.5723 1
O O8 4 0.0674 0.2469 0.6714 1
O O9 4 0.1379 0.1075 0.7135 1
O O10 4 0.1563 0.5657 0.9276 1
O O11 4 0.1710 0.1340 0.2091 1
O O12 4 0.2134 0.7092 0.9561 1
O O13 4 0.3065 0.0079 0.7268 1
O O14 4 0.3350 0.0162 0.3514 1
O O15 4 0.3730 0.1269 0.6302 1
O O16 4 0.3781 0.0995 0.0030 1
O O17 4 0.4118 0.5916 0.0812 1
O O18 4 0.4286 0.2082 0.3139 1
] | 2.078 | 0.0 | 0.4636 | 0.0 |
MP | Li4Ni3P4O15 | data_[Li16Ni12P16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [17.4931]
_cell_length_b [10.3264]
_cell_length_c [6.4371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li4Ni3P4O15]
_chemical_formula_sum '[Li16 Ni12 P16 O60]'
_cell_volume [1162.8022]
_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 0.0015 0.4806 0.7349 1
Li Li1 4 0.0317 0.0467 0.6177 1
Li Li2 4 0.0979 0.8229 0.3402 1
Li Li3 4 0.2091 0.2324 0.7930 1
Ni Ni4 4 0.1325 0.4876 0.9894 1
Ni Ni5 4 0.1711 0.9998 0.0044 1
Ni Ni6 4 0.2363 0.7416 0.7317 1
P P7 4 0.0488 0.2197 0.0400 1
P P8 4 0.0632 0.7603 0.8657 1
P P9 4 0.1716 0.4806 0.4858 1
P P10 4 0.2093 0.0048 0.4995 1
O O11 4 0.0042 0.1226 0.9063 1
O O12 4 0.0195 0.1897 0.2779 1
O O13 4 0.0323 0.3627 0.9947 1
O O14 4 0.0480 0.6263 0.9593 1
O O15 4 0.0811 0.8627 0.0324 1
O O16 4 0.1181 0.4951 0.2987 1
O O17 4 0.1196 0.7642 0.6847 1
O O18 4 0.1236 0.4549 0.6812 1
O O19 4 0.1341 0.1896 0.0417 1
O O20 4 0.1557 0.9842 0.3151 1
O O21 4 0.1595 0.0417 0.6896 1
O O22 4 0.2254 0.6038 0.5023 1
O O23 4 0.2287 0.6120 0.9646 1
O O24 4 0.2330 0.3680 0.4669 1
O O25 4 0.2399 0.3797 0.0226 1
] | 3.701 | 0.035 | 0.5987 | 0.0411 |
MP | K9Bi5O13 | data_[K36Bi20O52]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.3768]
_cell_length_b [5.8234]
_cell_length_c [27.3369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K9Bi5O13]
_chemical_formula_sum '[K36 Bi20 O52]'
_cell_volume [2284.8211]
_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 0.0887 0.2458 0.7817 1
K K1 4 0.1223 0.7361 0.1977 1
K K2 4 0.1713 0.1864 0.1002 1
K K3 4 0.1941 0.7441 0.4974 1
K K4 4 0.2323 0.2494 0.4188 1
K K5 4 0.2977 0.2496 0.2404 1
K K6 4 0.3579 0.2450 0.5605 1
K K7 4 0.4411 0.2315 0.8858 1
K K8 4 0.4745 0.7406 0.3004 1
Bi Bi9 4 0.0249 0.2013 0.4587 1
Bi Bi10 4 0.0394 0.7385 0.8646 1
Bi Bi11 4 0.2613 0.7427 0.3388 1
Bi Bi12 4 0.3633 0.7028 0.1627 1
Bi Bi13 4 0.4229 0.7211 0.9688 1
O O14 4 0.0085 0.6631 0.9623 1
O O15 4 0.0430 0.1245 0.3766 1
O O16 4 0.0999 0.2358 0.1849 1
O O17 4 0.1027 0.7310 0.8031 1
O O18 4 0.1665 0.2370 0.4994 1
O O19 4 0.2636 0.7433 0.9175 1
O O20 4 0.2658 0.1081 0.8296 1
O O21 4 0.2996 0.7005 0.7135 1
O O22 4 0.3183 0.6614 0.5892 1
O O23 4 0.3424 0.1430 0.6539 1
O O24 4 0.4157 0.1391 0.4789 1
O O25 4 0.4435 0.7305 0.8971 1
O O26 4 0.4963 0.2443 0.8009 1
] | 1.115 | 0.005 | 0.335 | 0.0088 |
MP | Tl3Cd2I7 | data_[Tl6Cd4I14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [14.3455]
_cell_length_b [15.4522]
_cell_length_c [4.5906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Tl3Cd2I7]
_chemical_formula_sum '[Tl6 Cd4 I14]'
_cell_volume [1017.5900]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.1051 0.1344 0.0000 1
Tl Tl1 2 0.0000 0.5000 0.0000 1
Cd Cd2 4 0.2470 0.8860 0.5000 1
I I3 4 0.0667 0.3180 0.5000 1
I I4 4 0.1598 0.8090 0.0000 1
I I5 4 0.2053 0.5617 0.5000 1
I I6 2 0.0000 0.0000 0.5000 1
] | 1.825 | 0.0 | 0.4351 | 0.0 |
MP | SbAs3(Se2F3)2 | data_[Sb2As6Se8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4527]
_cell_length_b [9.9796]
_cell_length_c [10.7732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SbAs3(Se2F3)2]
_chemical_formula_sum '[Sb2 As6 Se8 F12]'
_cell_volume [693.1593]
_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
[
Sb Sb0 2 0.4991 0.2500 0.1674 1
As As1 4 0.0261 0.1240 0.8446 1
As As2 2 0.0586 0.7500 0.4825 1
Se Se3 4 0.1363 0.5658 0.3474 1
Se Se4 2 0.3143 0.2500 0.5573 1
Se Se5 2 0.3406 0.2500 0.7743 1
F F6 4 0.3519 0.1152 0.0706 1
F F7 4 0.3611 0.6134 0.7355 1
F F8 2 0.2770 0.2500 0.2828 1
F F9 2 0.2823 0.7500 0.9486 1
] | 1.871 | 0.039 | 0.4405 | 0.0447 |
MP | GdAg(PO3)4 | data_[Gd4Ag4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3447]
_cell_length_b [13.2886]
_cell_length_c [12.3123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdAg(PO3)4]
_chemical_formula_sum '[Gd4 Ag4 P16 O48]'
_cell_volume [969.3957]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.4664 0.2188 0.4783 1
Ag Ag1 4 0.0654 0.2223 0.5650 1
P P2 4 0.0061 0.6010 0.7519 1
P P3 4 0.1116 0.6140 0.2377 1
P P4 4 0.3444 0.6263 0.6967 1
P P5 4 0.4411 0.0912 0.2045 1
O O6 4 0.0768 0.5131 0.2944 1
O O7 4 0.0952 0.6223 0.6620 1
O O8 4 0.1025 0.1442 0.3948 1
O O9 4 0.1925 0.6082 0.9006 1
O O10 4 0.2008 0.1655 0.8031 1
O O11 4 0.2196 0.6884 0.3506 1
O O12 4 0.2871 0.5801 0.2063 1
O O13 4 0.3324 0.7072 0.6073 1
O O14 4 0.3539 0.1618 0.0878 1
O O15 4 0.3594 0.5201 0.6392 1
O O16 4 0.3808 0.1109 0.2997 1
O O17 4 0.4811 0.1327 0.6537 1
] | 2.324 | 0.001 | 0.4888 | 0.0024 |
MP | RbSeO4 | data_[Rb3Se3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4430]
_cell_length_b [7.7755]
_cell_length_c [10.8763]
_cell_angle_alpha [69.1396]
_cell_angle_beta [78.5087]
_cell_angle_gamma [89.8471]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbSeO4]
_chemical_formula_sum '[Rb3 Se3 O12]'
_cell_volume [343.1155]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0881 0.8048 0.4570 1
Rb Rb1 1 0.5135 0.2135 0.7891 1
Rb Rb2 1 0.6748 0.5430 0.1311 1
Se Se3 1 0.0947 0.3029 0.4598 1
Se Se4 1 0.3836 0.7137 0.7908 1
Se Se5 1 0.8043 0.0453 0.1299 1
O O6 1 0.0408 0.1458 0.1965 1
O O7 1 0.0526 0.4863 0.3299 1
O O8 1 0.1407 0.3577 0.5887 1
O O9 1 0.1465 0.8803 0.7233 1
O O10 1 0.1951 0.5426 0.9249 1
O O11 1 0.4019 0.1955 0.4033 1
O O12 1 0.5452 0.2026 0.0733 1
O O13 1 0.5572 0.6433 0.6697 1
O O14 1 0.6308 0.8556 0.2526 1
O O15 1 0.6424 0.8157 0.8464 1
O O16 1 0.7830 0.1432 0.5174 1
O O17 1 0.9938 0.0042 0.9975 1
] | 0.659 | 0.132 | 0.2449 | 0.1146 |
MP | Li4TiMn3O8 | data_[Li4Ti1Mn3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1403]
_cell_length_b [5.6509]
_cell_length_c [6.5890]
_cell_angle_alpha [88.2983]
_cell_angle_beta [88.9057]
_cell_angle_gamma [89.0950]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4TiMn3O8]
_chemical_formula_sum '[Li4 Ti1 Mn3 O8]'
_cell_volume [191.2499]
_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 0.4917 0.0884 0.6221 1
Li Li1 1 0.4955 0.5819 0.8773 1
Li Li2 1 0.9935 0.9192 0.3749 1
Li Li3 1 0.9996 0.4106 0.1261 1
Ti Ti4 1 0.5016 0.0854 0.1243 1
Mn Mn5 1 0.4920 0.5808 0.3760 1
Mn Mn6 1 0.9963 0.4124 0.6287 1
Mn Mn7 1 0.9973 0.9159 0.8659 1
O O8 1 0.3504 0.4297 0.6412 1
O O9 1 0.3859 0.9333 0.3594 1
O O10 1 0.3910 0.3951 0.1247 1
O O11 1 0.3989 0.9310 0.8957 1
O O12 1 0.8593 0.0771 0.1233 1
O O13 1 0.8804 0.1080 0.6121 1
O O14 1 0.8926 0.5596 0.3902 1
O O15 1 0.9004 0.5714 0.8582 1
] | 0.232 | 0.11 | 0.1205 | 0.0999 |
MP | P | data_[P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [3.2999]
_cell_length_b [35.2356]
_cell_length_c [4.6009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [P]
_chemical_formula_sum '[P4]'
_cell_volume [534.9706]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0000 0.0299 0.5886 1
] | 0.883 | 0.054 | 0.2928 | 0.0577 |
MP | AsO3 | data_[As32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [38.4067]
_cell_length_b [38.4067]
_cell_length_c [38.4067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [AsO3]
_chemical_formula_sum '[As32 O96]'
_cell_volume [56652.7840]
_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
[
As As0 32 0.0226 0.4774 0.4774 1
O O1 96 0.0476 0.1250 0.8750 1
] | 0.102 | 3.168 | 0.0654 | 0.8095 |
MP | Li4Ti2V3Cr3O16 | data_[Li8Ti4V6Cr6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2201]
_cell_length_b [5.9046]
_cell_length_c [9.5488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti2V3Cr3O16]
_chemical_formula_sum '[Li8 Ti4 V6 Cr6 O32]'
_cell_volume [576.2298]
_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 0.1707 0.5000 0.8939 1
Li Li1 2 0.3358 0.0000 0.3909 1
Li Li2 2 0.4974 0.5000 0.4951 1
Li Li3 2 0.4983 0.5000 0.9939 1
Ti Ti4 2 0.1659 0.5000 0.4964 1
Ti Ti5 2 0.3310 0.0000 0.9977 1
V V6 4 0.4136 0.2333 0.7172 1
V V7 2 0.3255 0.5000 0.2202 1
Cr Cr8 4 0.0845 0.2560 0.2142 1
Cr Cr9 2 0.1680 0.0000 0.7130 1
O O10 4 0.0819 0.2534 0.5950 1
O O11 4 0.2424 0.2812 0.3424 1
O O12 4 0.2618 0.2185 0.8411 1
O O13 4 0.4143 0.2477 0.0960 1
O O14 2 0.0217 0.5000 0.3402 1
O O15 2 0.1668 0.0000 0.0949 1
O O16 2 0.1757 0.5000 0.1054 1
O O17 2 0.3290 0.5000 0.5954 1
O O18 2 0.3343 0.0000 0.6008 1
O O19 2 0.4842 0.0000 0.8472 1
O O20 2 0.4929 0.5000 0.3064 1
O O21 2 0.4947 0.5000 0.8050 1
] | 0.993 | 0.03 | 0.3136 | 0.0364 |
MP | Cs2TeO4 | data_[Cs8Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7398]
_cell_length_b [6.7471]
_cell_length_c [11.9477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2TeO4]
_chemical_formula_sum '[Cs8 Te4 O16]'
_cell_volume [704.5383]
_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 0.0035 0.2500 0.7144 1
Cs Cs1 4 0.1726 0.7500 0.9156 1
Te Te2 4 0.2191 0.7500 0.5783 1
O O3 8 0.2137 0.0254 0.1529 1
O O4 4 0.0081 0.7500 0.5707 1
O O5 4 0.1920 0.2500 0.9372 1
] | 2.847 | 0.0 | 0.5359 | 0.0 |
MP | Li3CrCo3O8 | data_[Li12Cr4Co12O32]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1624]
_cell_length_b [5.8897]
_cell_length_c [10.3975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3CrCo3O8]
_chemical_formula_sum '[Li12 Cr4 Co12 O32]'
_cell_volume [588.1825]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2498 0.4977 0.7493 1
Li Li1 4 0.0000 0.2460 0.2500 1
Cr Cr2 4 0.2500 0.2500 0.5000 1
Co Co3 4 0.0000 0.0000 0.0000 1
Co Co4 4 0.0000 0.5000 0.0000 1
Co Co5 4 0.2500 0.2500 0.0000 1
O O6 8 0.1201 0.2540 0.1158 1
O O7 8 0.1296 0.2507 0.6080 1
O O8 8 0.1334 0.4829 0.3923 1
O O9 8 0.1399 0.9997 0.8929 1
] | 0.364 | 0.158 | 0.1656 | 0.1311 |
MP | PrSbO4 | data_[Pr4Sb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.0338]
_cell_length_b [4.7491]
_cell_length_c [14.0122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [PrSbO4]
_chemical_formula_sum '[Pr4 Sb4 O16]'
_cell_volume [374.1731]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.3997 0.1567 0.8655 1
Sb Sb1 4 0.0841 0.2289 0.0969 1
O O2 4 0.2048 0.0095 0.9847 1
O O3 4 0.2062 0.3607 0.3287 1
O O4 4 0.2460 0.0907 0.6863 1
O O5 4 0.4644 0.3472 0.3975 1
] | 1.506 | 0.615 | 0.3945 | 0.3381 |
MP | Rb3GdF6 | data_[Rb6Gd2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Gd 1.2000 1.8000 1.0750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.2995]
_cell_length_b [7.2995]
_cell_length_c [9.6677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb3GdF6]
_chemical_formula_sum '[Rb6 Gd2 F12]'
_cell_volume [515.1164]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1
Rb Rb1 2 0.0000 0.0000 0.5000 1
Gd Gd2 2 0.0000 0.0000 0.0000 1
F F3 8 0.0000 0.3041 0.0000 1
F F4 4 0.0000 0.0000 0.2336 1
] | 4.026 | 0.048 | 0.6193 | 0.0526 |
MP | Y2Mg3N4 | data_[Y8Mg12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4163]
_cell_length_b [7.2526]
_cell_length_c [6.0714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Y2Mg3N4]
_chemical_formula_sum '[Y8 Mg12 N16]'
_cell_volume [502.3679]
_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 8 0.2443 0.3824 0.7192 1
Mg Mg1 8 0.0589 0.1426 0.9380 1
Mg Mg2 4 0.0000 0.4621 0.2500 1
N N3 8 0.1270 0.1003 0.6065 1
N N4 8 0.1283 0.3926 0.0339 1
] | 2.096 | 0.146 | 0.4656 | 0.1236 |
MP | Rb2PH3SeO8 | data_[Rb4P2H6Se2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
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 [P-1]
_cell_length_a [7.7158]
_cell_length_b [7.7517]
_cell_length_c [7.8542]
_cell_angle_alpha [89.2154]
_cell_angle_beta [89.7907]
_cell_angle_gamma [79.3337]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2PH3SeO8]
_chemical_formula_sum '[Rb4 P2 H6 Se2 O16]'
_cell_volume [461.6027]
_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 0.0987 0.7886 0.1826 1
Rb Rb1 2 0.3828 0.7216 0.6895 1
P P2 2 0.0946 0.2556 0.3060 1
H H3 2 0.2217 0.3796 0.0920 1
H H4 2 0.2568 0.1180 0.5173 1
H H5 1 0.0000 0.5000 0.5000 1
H H6 1 0.5000 0.0000 0.0000 1
Se Se7 2 0.3967 0.2510 0.8050 1
O O8 2 0.0096 0.8252 0.8211 1
O O9 2 0.0121 0.6447 0.5469 1
O O10 2 0.2068 0.3882 0.2208 1
O O11 2 0.2384 0.1034 0.3908 1
O O12 2 0.2530 0.4122 0.8958 1
O O13 2 0.2873 0.1064 0.7196 1
O O14 2 0.4698 0.8552 0.0360 1
O O15 2 0.4748 0.6678 0.3319 1
] | 3.94 | 0.002 | 0.614 | 0.0042 |
MP | RbAgC2 | data_[Rb1Ag1C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5548]
_cell_length_b [4.5548]
_cell_length_c [5.3411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbAgC2]
_chemical_formula_sum '[Rb1 Ag1 C2]'
_cell_volume [110.8053]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
C C2 2 0.0000 0.0000 0.3828 1
] | 2.681 | 0.386 | 0.5218 | 0.2486 |
MP | BaCaI4 | data_[Ba4Ca4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6631]
_cell_length_b [7.4091]
_cell_length_c [19.0551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCaI4]
_chemical_formula_sum '[Ba4 Ca4 I16]'
_cell_volume [1187.5528]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0051 0.6494 0.6266 1
Ca Ca1 4 0.4977 0.5838 0.3731 1
I I2 4 0.1533 0.7259 0.3257 1
I I3 4 0.1560 0.2297 0.0787 1
I I4 4 0.3977 0.2427 0.9505 1
I I5 4 0.4002 0.7391 0.1949 1
] | 3.649 | 0.069 | 0.5953 | 0.0698 |
MP | HoSF | data_[Ho2S2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7659]
_cell_length_b [3.7659]
_cell_length_c [6.8416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [HoSF]
_chemical_formula_sum '[Ho2 S2 F2]'
_cell_volume [97.0268]
_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
[
Ho Ho0 2 0.0000 0.5000 0.7716 1
S S1 2 0.0000 0.5000 0.3568 1
F F2 2 0.0000 0.0000 0.0000 1
] | 1.3 | 0.0 | 0.3647 | 0.0 |
MP | Li3Bi2(PO4)3 | data_[Li12Bi8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.8136]
_cell_length_b [9.4499]
_cell_length_c [12.8530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li3Bi2(PO4)3]
_chemical_formula_sum '[Li12 Bi8 P12 O48]'
_cell_volume [1059.9644]
_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 0.2797 0.1841 0.9429 1
Li Li1 2 0.0000 0.0000 0.0000 1
Li Li2 2 0.0000 0.1116 0.2500 1
Li Li3 2 0.5000 0.3903 0.2500 1
Li Li4 2 0.5000 0.5000 0.0000 1
Bi Bi5 4 0.1906 0.4951 0.3389 1
Bi Bi6 4 0.3140 0.0027 0.6600 1
P P7 4 0.1857 0.3385 0.0901 1
P P8 4 0.3224 0.1644 0.4175 1
P P9 2 0.0000 0.1617 0.7500 1
P P10 2 0.5000 0.3313 0.7500 1
O O11 4 0.0295 0.4044 0.0989 1
O O12 4 0.0655 0.0586 0.6697 1
O O13 4 0.1262 0.2478 0.8158 1
O O14 4 0.1656 0.1746 0.0666 1
O O15 4 0.2295 0.1254 0.3103 1
O O16 4 0.2362 0.0810 0.4980 1
O O17 4 0.2656 0.3948 0.9955 1
O O18 4 0.2959 0.3633 0.1917 1
O O19 4 0.3209 0.3281 0.4368 1
O O20 4 0.3705 0.2415 0.6918 1
O O21 4 0.4404 0.4329 0.8336 1
O O22 4 0.4928 0.1206 0.4289 1
] | 3.167 | 0.091 | 0.5611 | 0.0864 |
MP | Ti2SCl12 | data_[Ti36S18Cl216]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [22.7292]
_cell_length_b [22.7292]
_cell_length_c [17.9465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti2SCl12]
_chemical_formula_sum '[Ti36 S18 Cl216]'
_cell_volume [8029.3228]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 18 0.0025 0.8361 0.3449 1
Ti Ti1 18 0.0079 0.1703 0.8475 1
S S2 18 0.0187 0.3138 0.1527 1
Cl Cl3 18 0.0326 0.7655 0.9156 1
Cl Cl4 18 0.0403 0.6029 0.2387 1
Cl Cl5 18 0.0434 0.2640 0.5921 1
Cl Cl6 18 0.0435 0.1146 0.5903 1
Cl Cl7 18 0.0439 0.7820 0.2439 1
Cl Cl8 18 0.0454 0.9226 0.2445 1
Cl Cl9 18 0.0524 0.2750 0.2318 1
Cl Cl10 18 0.0565 0.1198 0.9054 1
Cl Cl11 18 0.0583 0.4584 0.5681 1
Cl Cl12 18 0.0858 0.8701 0.0824 1
Cl Cl13 18 0.0945 0.2134 0.7439 1
Cl Cl14 18 0.1064 0.8865 0.3957 1
] | 1.942 | 0.016 | 0.4487 | 0.0221 |
MP | Cs4Re6C4S9N4 | data_[Cs8Re12C8S18N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0454]
_cell_length_b [10.0800]
_cell_length_c [15.2884]
_cell_angle_alpha [102.1800]
_cell_angle_beta [107.6793]
_cell_angle_gamma [101.8481]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs4Re6C4S9N4]
_chemical_formula_sum '[Cs8 Re12 C8 S18 N8]'
_cell_volume [1380.1092]
_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 0.0987 0.7907 0.6007 1
Cs Cs1 2 0.1018 0.3166 0.0930 1
Cs Cs2 2 0.2652 0.8963 0.3043 1
Cs Cs3 2 0.2760 0.3502 0.7683 1
Re Re4 2 0.3294 0.0153 0.9160 1
Re Re5 2 0.3298 0.5472 0.4466 1
Re Re6 2 0.3891 0.3281 0.5013 1
Re Re7 2 0.3894 0.8605 0.0335 1
Re Re8 2 0.4915 0.1406 0.0992 1
Re Re9 2 0.4918 0.4145 0.3759 1
C C10 2 0.1385 0.0370 0.8228 1
C C11 2 0.1397 0.6015 0.3824 1
C C12 2 0.2583 0.7087 0.0716 1
C C13 2 0.2655 0.1369 0.5083 1
S S14 2 0.2327 0.0117 0.0434 1
S S15 2 0.2331 0.3063 0.3400 1
S S16 2 0.2467 0.4647 0.5634 1
S S17 2 0.2474 0.7580 0.8624 1
S S18 2 0.4379 0.2702 0.9822 1
S S19 2 0.4384 0.6241 0.3378 1
S S20 2 0.4516 0.7793 0.5637 1
S S21 2 0.4519 0.0131 0.8009 1
S S22 2 0.4705 0.3403 0.2090 1
N N23 2 0.0341 0.6301 0.3419 1
N N24 2 0.0344 0.0553 0.7710 1
N N25 2 0.1785 0.6315 0.0943 1
N N26 2 0.1945 0.0350 0.5164 1
] | 1.464 | 0.0 | 0.3887 | 0.0 |
MP | BaH2C4S4N2(O3F4)3 | data_[Ba4H8C16S16N8O36F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7823]
_cell_length_b [22.8457]
_cell_length_c [13.2995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.2990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaH2C4S4N2(O3F4)3]
_chemical_formula_sum '[Ba4 H8 C16 S16 N8 O36 F48]'
_cell_volume [2004.6996]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2910 0.2494 0.6589 1
H H1 4 0.2995 0.7297 0.0084 1
H H2 4 0.4598 0.7423 0.5060 1
C C3 4 0.1468 0.0909 0.2863 1
C C4 4 0.1633 0.5787 0.0784 1
C C5 4 0.2812 0.0774 0.9284 1
C C6 4 0.3018 0.5873 0.7098 1
S S7 4 0.0840 0.1628 0.3211 1
S S8 4 0.1732 0.6597 0.6771 1
S S9 4 0.1749 0.1521 0.8526 1
S S10 4 0.2060 0.6539 0.1503 1
N N11 4 0.0617 0.6485 0.7327 1
N N12 4 0.1383 0.6515 0.2345 1
O O13 4 0.0425 0.6701 0.5342 1
O O14 4 0.0754 0.2034 0.2335 1
O O15 4 0.0876 0.6924 0.0341 1
O O16 4 0.2104 0.1583 0.7612 1
O O17 4 0.2397 0.1722 0.4645 1
O O18 4 0.2840 0.1919 0.9664 1
O O19 4 0.3422 0.6996 0.7661 1
O O20 4 0.4240 0.6607 0.2420 1
O O21 4 0.4340 0.7474 0.0646 1
F F22 4 0.0045 0.5746 0.3414 1
F F23 4 0.0370 0.0664 0.5086 1
F F24 4 0.1652 0.5453 0.6283 1
F F25 4 0.1787 0.0487 0.3691 1
F F26 4 0.1861 0.0365 0.8312 1
F F27 4 0.2324 0.5770 0.0132 1
F F28 4 0.2558 0.0650 0.0158 1
F F29 4 0.2625 0.5385 0.1773 1
F F30 4 0.3179 0.0985 0.3062 1
F F31 4 0.4091 0.5709 0.8380 1
F F32 4 0.4294 0.5939 0.6866 1
F F33 4 0.4807 0.0769 0.9936 1
] | 6.15 | 0.251 | 0.7253 | 0.1839 |
MP | Ca2SiH2O5 | data_[Ca16Si8H16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [Pbca]
_cell_length_a [9.2527]
_cell_length_b [10.7895]
_cell_length_c [9.5535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ca2SiH2O5]
_chemical_formula_sum '[Ca16 Si8 H16 O40]'
_cell_volume [953.7450]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0047 0.1121 0.8459 1
Ca Ca1 8 0.1686 0.0697 0.4829 1
Si Si2 8 0.2137 0.1593 0.1679 1
H H3 8 0.0574 0.6224 0.2394 1
H H4 8 0.1003 0.6744 0.9278 1
O O5 8 0.0472 0.6024 0.8928 1
O O6 8 0.0978 0.1907 0.2930 1
O O7 8 0.1398 0.0639 0.0543 1
O O8 8 0.1525 0.5748 0.2495 1
O O9 8 0.2072 0.7208 0.5990 1
] | 4.822 | 0.002 | 0.6641 | 0.0042 |
MP | In2Hg6(PCl3)3 | data_[In4Hg12P6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.5411]
_cell_length_b [10.9416]
_cell_length_c [11.0746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [In2Hg6(PCl3)3]
_chemical_formula_sum '[In4 Hg12 P6 Cl18]'
_cell_volume [1145.4643]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.3078 0.7453 0.6702 1
In In1 2 0.3598 0.3748 0.0898 1
Hg Hg2 2 0.1196 0.3852 0.3706 1
Hg Hg3 2 0.1305 0.7249 0.2239 1
Hg Hg4 2 0.1455 0.1399 0.6483 1
Hg Hg5 2 0.1714 0.9823 0.9919 1
Hg Hg6 2 0.2791 0.0597 0.3757 1
Hg Hg7 2 0.4884 0.3110 0.6736 1
P P8 2 0.0178 0.0569 0.7665 1
P P9 2 0.2624 0.2219 0.5193 1
P P10 2 0.2748 0.8993 0.2199 1
Cl Cl11 2 0.1202 0.8720 0.4848 1
Cl Cl12 2 0.1210 0.6521 0.7128 1
Cl Cl13 2 0.1358 0.2870 0.0853 1
Cl Cl14 2 0.3014 0.3537 0.8482 1
Cl Cl15 2 0.3088 0.5937 0.0968 1
Cl Cl16 2 0.3456 0.5947 0.5181 1
Cl Cl17 2 0.3651 0.9206 0.8483 1
Cl Cl18 2 0.4681 0.1533 0.1300 1
Cl Cl19 2 0.4873 0.3728 0.3590 1
] | 2.19 | 0.0 | 0.4754 | 0.0 |
MP | Cs2Se | data_[Cs16Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.4293]
_cell_length_b [21.2694]
_cell_length_c [5.5881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Cs2Se]
_chemical_formula_sum '[Cs16 Se8]'
_cell_volume [1239.5669]
_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 16 0.0771 0.3132 0.7031 1
Se Se1 8 0.0000 0.0000 0.9701 1
] | 1.744 | 0.075 | 0.4253 | 0.0745 |
MP | Bi3PO7 | data_[Bi36P12O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.0511]
_cell_length_b [13.6308]
_cell_length_c [12.2898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Bi3PO7]
_chemical_formula_sum '[Bi36 P12 O84]'
_cell_volume [2071.4465]
_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
[
Bi Bi0 4 0.0095 0.1554 0.8371 1
Bi Bi1 4 0.0193 0.1531 0.4982 1
Bi Bi2 4 0.1457 0.3458 0.7182 1
Bi Bi3 4 0.1542 0.3443 0.3782 1
Bi Bi4 4 0.1854 0.3312 0.0545 1
Bi Bi5 4 0.3280 0.1722 0.3028 1
Bi Bi6 4 0.3324 0.1865 0.6094 1
Bi Bi7 4 0.3362 0.1725 0.9153 1
Bi Bi8 4 0.4796 0.3298 0.1600 1
P P9 2 0.1606 0.0000 0.3434 1
P P10 2 0.1650 0.0000 0.7267 1
P P11 2 0.3298 0.5000 0.2873 1
P P12 2 0.3341 0.5000 0.9246 1
P P13 2 0.4952 0.0000 0.4886 1
P P14 2 0.4994 0.0000 0.8721 1
O O15 4 0.0027 0.2457 0.9898 1
O O16 4 0.1606 0.2543 0.2251 1
O O17 4 0.1655 0.2696 0.5534 1
O O18 4 0.1679 0.0952 0.4162 1
O O19 4 0.1693 0.2476 0.8854 1
O O20 4 0.2272 0.0958 0.7193 1
O O21 4 0.3281 0.4043 0.9908 1
O O22 4 0.3298 0.2810 0.4451 1
O O23 4 0.3320 0.2257 0.1054 1
O O24 4 0.3332 0.2812 0.7693 1
O O25 4 0.3343 0.4049 0.2190 1
O O26 4 0.4317 0.0961 0.4914 1
O O27 4 0.4884 0.0951 0.7986 1
O O28 4 0.4939 0.2484 0.3305 1
O O29 4 0.4991 0.2686 0.6622 1
O O30 2 0.0257 0.5000 0.3760 1
O O31 2 0.0537 0.0000 0.2394 1
O O32 2 0.0567 0.0000 0.6234 1
O O33 2 0.0980 0.5000 0.5972 1
O O34 2 0.1104 0.5000 0.9707 1
O O35 2 0.1407 0.0000 0.8426 1
O O36 2 0.2187 0.5000 0.3094 1
O O37 2 0.2420 0.5000 0.8080 1
O O38 2 0.2571 0.0000 0.2935 1
O O39 2 0.4084 0.0000 0.9305 1
O O40 2 0.4243 0.5000 0.4019 1
O O41 2 0.4471 0.5000 0.9060 1
] | 2.584 | 0.0 | 0.5132 | 0.0 |
MP | Na2CoSiO4 | data_[Na4Co2Si2O8]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.3006]
_cell_length_b [6.1292]
_cell_length_c [5.3817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na2CoSiO4]
_chemical_formula_sum '[Na4 Co2 Si2 O8]'
_cell_volume [207.8274]
_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 0.2481 0.8312 0.4983 1
Co Co1 2 0.0000 0.6430 0.0056 1
Si Si2 2 0.0000 0.3428 0.5076 1
O O3 4 0.2179 0.2024 0.4306 1
O O4 2 0.0000 0.3730 0.8116 1
O O5 2 0.0000 0.5834 0.3698 1
] | 2.241 | 0.022 | 0.4806 | 0.0285 |
MP | Zr6CCl14 | data_[Zr24C4Cl56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.3428]
_cell_length_b [12.9969]
_cell_length_c [11.6933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Zr6CCl14]
_chemical_formula_sum '[Zr24 C4 Cl56]'
_cell_volume [2179.7776]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 16 0.1148 0.0688 0.6168 1
Zr Zr1 8 0.0000 0.1441 0.3950 1
C C2 4 0.0000 0.0000 0.5000 1
Cl Cl3 16 0.1225 0.4128 0.7527 1
Cl Cl4 16 0.1233 0.2388 0.5089 1
Cl Cl5 8 0.0000 0.1568 0.7603 1
Cl Cl6 8 0.2486 0.0000 0.5000 1
Cl Cl7 8 0.2500 0.1467 0.7500 1
] | 1.281 | 0.0 | 0.3618 | 0.0 |
MP | Sr4CN4 | data_[Sr16C4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3593]
_cell_length_b [3.8391]
_cell_length_c [14.5563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr4CN4]
_chemical_formula_sum '[Sr16 C4 N16]'
_cell_volume [690.6760]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0933 0.7500 0.8145 1
Sr Sr1 4 0.1132 0.2500 0.5965 1
Sr Sr2 4 0.1251 0.2500 0.0322 1
Sr Sr3 4 0.1603 0.7500 0.2384 1
C C4 4 0.1494 0.2500 0.4033 1
N N5 4 0.0142 0.7500 0.1207 1
N N6 4 0.0554 0.2500 0.3721 1
N N7 4 0.2197 0.7500 0.6692 1
N N8 4 0.2419 0.2500 0.4369 1
] | 1.219 | 0.0 | 0.3521 | 0.0 |
MP | Co2AsO5 | data_[Co8As4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.4089]
_cell_length_b [8.4170]
_cell_length_c [5.9583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Co2AsO5]
_chemical_formula_sum '[Co8 As4 O20]'
_cell_volume [421.7125]
_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
[
Co Co0 4 0.0000 0.0000 0.2452 1
Co Co1 4 0.1216 0.6527 0.0000 1
As As2 4 0.2476 0.2554 0.0000 1
O O3 8 0.2334 0.1374 0.2352 1
O O4 4 0.0696 0.8754 0.0000 1
O O5 4 0.0708 0.8591 0.5000 1
O O6 4 0.1062 0.4026 0.0000 1
] | 0.202 | 0.054 | 0.109 | 0.0577 |
MP | Cd2GaAgSe4 | data_[Cd2Ga1Ag1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.0544]
_cell_length_b [4.2845]
_cell_length_c [7.5196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cd2GaAgSe4]
_chemical_formula_sum '[Cd2 Ga1 Ag1 Se4]'
_cell_volume [227.2680]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.4666 0.5000 0.1817 1
Cd Cd1 1 0.9976 0.5000 0.8318 1
Ga Ga2 1 0.4746 0.0000 0.6588 1
Ag Ag3 1 0.9899 0.0000 0.3277 1
Se Se4 1 0.0979 0.5000 0.1631 1
Se Se5 1 0.1303 0.0000 0.6569 1
Se Se6 1 0.5999 0.5000 0.8194 1
Se Se7 1 0.6120 0.0000 0.3607 1
] | 0.004 | 0.067 | 0.0051 | 0.0682 |
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