data_[S3Br11]
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
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [11.1241]
_cell_length_b [11.1241]
_cell_length_c [18.7525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [S3Br11]
_chemical_formula_sum '[S3 Br11]'
_cell_volume [2009.6415]
_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
[
  S  S0  2  0.3333  0.6667  0.4573  1
  S  S1  1  0.0000  0.0000  0.5886  1
  Br  Br2  6  0.2176  0.4368  0.4143  1
  Br  Br3  3  0.0000  0.7969  0.6144  1
  Br  Br4  2  0.3333  0.6667  0.5837  1
]