data_[In1Se3Br1]
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 [P1]
_cell_length_a [4.1305]
_cell_length_b [6.2293]
_cell_length_c [7.4677]
_cell_angle_alpha [75.1915]
_cell_angle_beta [88.4846]
_cell_angle_gamma [81.8029]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [InSe3Br]
_chemical_formula_sum '[In1 Se3 Br1]'
_cell_volume [183.8548]
_cell_formula_units_Z [1]
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  0.5985  0.5097  0.6351  1
  Se  Se1  1  0.1343  0.2224  0.6020  1
  Se  Se2  1  0.1568  0.6274  0.8639  1
  Se  Se3  1  0.2671  0.9731  0.9024  1
  Br  Br4  1  0.6518  0.7923  0.3262  1
]