data_[In2S2Br4]
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 [P-1]
_cell_length_a [6.3730]
_cell_length_b [6.3824]
_cell_length_c [7.4598]
_cell_angle_alpha [80.6440]
_cell_angle_beta [73.5554]
_cell_angle_gamma [65.6432]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InSBr2]
_chemical_formula_sum '[In2 S2 Br4]'
_cell_volume [264.7501]
_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
[
  In  In0  1  0.0000  0.0000  0.0000  1.0
  In  In1  1  0.5000  0.5000  0.0000  1.0
  S  S2  2  0.0997  0.5755  0.8976  1.0
  Br  Br3  2  0.1919  0.7623  0.2958  1.0
  Br  Br4  2  0.4484  0.8946  0.7796  1.0
]