data_[In1As2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.2992]
_cell_length_b [3.6582]
_cell_length_c [7.9344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [InAs2Br]
_chemical_formula_sum '[In1 As2 Br1]'
_cell_volume [121.9861]
_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  0.7794  0.5000  0.2496  1
  As  As1  1  0.3322  0.5000  0.8950  1
  As  As2  1  0.9833  0.0000  0.9278  1
  Br  Br3  1  0.4050  0.0000  0.4276  1
]