data_[Se8S12Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.9181]
_cell_length_b [16.6085]
_cell_length_c [6.4513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Se2S3Br4]
_chemical_formula_sum '[Se8 S12 Br16]'
_cell_volume [1772.0075]
_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
[
  Se  Se0  8  0.2240  0.0080  0.4902  1
  S  S1  8  0.1006  0.0013  0.4232  1
  S  S2  4  0.0000  0.4409  0.7500  1
  Br  Br3  8  0.0784  0.3616  0.9791  1
  Br  Br4  8  0.2345  0.3511  0.4991  1
]