data_[In4S2Br2]
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 [6.0372]
_cell_length_b [6.2303]
_cell_length_c [9.7020]
_cell_angle_alpha [102.7162]
_cell_angle_beta [93.0136]
_cell_angle_gamma [118.0567]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [In2SBr]
_chemical_formula_sum '[In4 S2 Br2]'
_cell_volume [308.9370]
_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  2  0.1222  0.1863  0.2786  1.0
  In  In1  2  0.2775  0.5049  0.9569  1.0
  S  S2  2  0.1506  0.8397  0.0099  1.0
  Br  Br3  2  0.2235  0.3881  0.6662  1.0
]