data_AsIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.27
_cell_length_c   4.3
_cell_angle_alpha   70.72
_cell_angle_beta   62.71
_cell_angle_gamma   46.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsIrBr2
_chemical_formula_sum   'As1 Ir1 Br2'
_cell_volume   81.85
_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
  As  As0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.74  0.32  0.5  1.0
  Br  Br1  1  0.74  0.66  0.25  1.0
  Br  Br2  1  0.0  0.66  0.25  1.0

data_AsIrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   5.27
_cell_angle_alpha   109.28
_cell_angle_beta   109.28
_cell_angle_gamma   101.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsIrBr2
_chemical_formula_sum   'As1 Ir1 Br2'
_cell_volume   81.85
_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
  As  As0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.32  0.56  0.06  1.0
  Br  Br2  1  0.66  0.65  0.4  1.0
  Br  Br3  1  0.66  0.91  0.66  1.0

As Ir Br Br