data_[Sb16Se80F96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [20.4616]
_cell_length_b [16.6816]
_cell_length_c [13.7416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbSe5F6]
_chemical_formula_sum '[Sb16 Se80 F96]'
_cell_volume [4432.1409]
_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
[
  Sb  Sb0  4  0.1306  0.0742  0.5044  1
  Sb  Sb1  4  0.1429  0.0988  0.0428  1
  Sb  Sb2  4  0.3613  0.5959  0.6632  1
  Sb  Sb3  4  0.3668  0.5753  0.0974  1
  Se  Se4  4  0.0204  0.2421  0.2229  1
  Se  Se5  4  0.0331  0.6151  0.3552  1
  Se  Se6  4  0.0366  0.7381  0.6460  1
  Se  Se7  4  0.0474  0.6556  0.9016  1
  Se  Se8  4  0.0900  0.6164  0.6904  1
  Se  Se9  4  0.0971  0.5775  0.2533  1
  Se  Se10  4  0.1565  0.7060  0.9514  1
  Se  Se11  4  0.2020  0.6527  0.8162  1
  Se  Se12  4  0.2105  0.6226  0.3526  1
  Se  Se13  4  0.2325  0.7201  0.2491  1
  Se  Se14  4  0.2644  0.2128  0.7650  1
  Se  Se15  4  0.2888  0.1119  0.8855  1
  Se  Se16  4  0.2901  0.1624  0.3657  1
  Se  Se17  4  0.3393  0.2173  0.5451  1
  Se  Se18  4  0.4005  0.1186  0.3504  1
  Se  Se19  4  0.4038  0.0724  0.8977  1
  Se  Se20  4  0.4459  0.1608  0.5982  1
  Se  Se21  4  0.4570  0.2370  0.3517  1
  Se  Se22  4  0.4649  0.1121  0.0630  1
  Se  Se23  4  0.4843  0.7407  0.4620  1
  F  F24  4  0.0349  0.0668  0.4187  1
  F  F25  4  0.0526  0.0521  0.9794  1
  F  F26  4  0.0986  0.1876  0.0863  1
  F  F27  4  0.1005  0.1267  0.6073  1
  F  F28  4  0.1227  0.5273  0.0668  1
  F  F29  4  0.1367  0.1513  0.9157  1
  F  F30  4  0.1372  0.1735  0.4372  1
  F  F31  4  0.1513  0.0456  0.1705  1
  F  F32  4  0.1577  0.0170  0.4025  1
  F  F33  4  0.1830  0.0079  0.9988  1
  F  F34  4  0.2244  0.0874  0.5920  1
  F  F35  4  0.2318  0.1487  0.1075  1
  F  F36  4  0.2801  0.6620  0.6112  1
  F  F37  4  0.2839  0.5971  0.1294  1
  F  F38  4  0.3173  0.5383  0.7456  1
  F  F39  4  0.3176  0.5102  0.9815  1
  F  F40  4  0.3258  0.5220  0.5518  1
  F  F41  4  0.3478  0.6684  0.0099  1
  F  F42  4  0.3843  0.0202  0.6821  1
  F  F43  4  0.3994  0.6713  0.7737  1
  F  F44  4  0.4071  0.6535  0.5821  1
  F  F45  4  0.4189  0.6373  0.2157  1
  F  F46  4  0.4426  0.5304  0.7177  1
  F  F47  4  0.4508  0.5570  0.0666  1
]