data_InAsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   6.74
_cell_angle_alpha   146.68
_cell_angle_beta   129.34
_cell_angle_gamma   62.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAsBr2
_chemical_formula_sum   'In1 As1 Br2'
_cell_volume   128.66
_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  In3  1  0.0  0.0  0.78  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.88  0.85  1.0
  Br  Br2  1  0.93  0.0  0.93  1.0

data_InAsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   5.77
_cell_length_c   6.74
_cell_angle_alpha   115.33
_cell_angle_beta   106.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAsBr2
_chemical_formula_sum   'In1 As1 Br2'
_cell_volume   128.66
_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  0.0  0.78  0.78  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.93  0.99  1.0
  Br  Br3  1  0.12  0.97  0.97  1.0

In As Br Br