data_[S20Br8Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [22.8665]
_cell_length_b [11.6411]
_cell_length_c [5.7243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [S5(BrCl)2]
_chemical_formula_sum '[S20 Br8 Cl8]'
_cell_volume [1517.4009]
_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
[
  S  S0  4  0.0282  0.1176  0.1337  1
  S  S1  4  0.1092  0.5890  0.1158  1
  S  S2  4  0.1293  0.6339  0.4355  1
  S  S3  4  0.1952  0.2902  0.6895  1
  S  S4  4  0.2219  0.2569  0.0113  1
  Br  Br5  4  0.2054  0.0686  0.0995  1
  Br  Br6  2  0.0000  0.0181  0.5000  1
  Br  Br7  2  0.0000  0.6039  0.0000  1
  Cl  Cl8  4  0.1059  0.3349  0.6583  1
  Cl  Cl9  4  0.1472  0.8119  0.4644  1
]