data_[In8Se4Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.8409]
_cell_length_b [7.6466]
_cell_length_c [7.5845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [In2SeBr2]
_chemical_formula_sum '[In8 Se4 Br8]'
_cell_volume [716.3614]
_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  0.1132  0.0613  0.8023  1
  In  In1  4  0.4807  0.6401  0.3001  1
  Se  Se2  4  0.3776  0.6171  0.5672  1
  Br  Br3  4  0.0507  0.7499  0.0248  1
  Br  Br4  4  0.3599  0.1112  0.5480  1
]