data_[W2S8Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  W  2.3600  1.3500  0.7667
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1573]
_cell_length_b [8.0320]
_cell_length_c [8.0802]
_cell_angle_alpha [114.5173]
_cell_angle_beta [96.0067]
_cell_angle_gamma [112.5149]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [WS4Br]
_chemical_formula_sum '[W2 S8 Br2]'
_cell_volume [318.9282]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  W  W0  2  0.2244  0.0002  0.0002  1.0
  S  S1  2  0.1021  0.2242  0.9279  1.0
  S  S2  2  0.1031  0.1289  0.2833  1.0
  S  S3  2  0.3347  0.7273  0.7906  1.0
  S  S4  2  0.4638  0.9921  0.7664  1.0
  Br  Br5  2  0.3237  0.5874  0.2230  1.0
]