data_[In4S4Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.9817]
_cell_length_b [7.3757]
_cell_length_c [7.8661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [InSBr2]
_chemical_formula_sum '[In4 S4 Br8]'
_cell_volume [606.1570]
_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
[
  In  In0  4  0.1054  0.5577  0.8114  1.0
  S  S1  4  0.0936  0.7550  0.0541  1.0
  Br  Br2  4  0.1213  0.2093  0.8821  1.0
  Br  Br3  4  0.1540  0.5907  0.5300  1.0
]