data_IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   149.87
_cell_angle_beta   127.52
_cell_angle_gamma   61.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrBr
_chemical_formula_sum   'Ir2 Br2'
_cell_volume   74.51
_cell_formula_units_Z   2
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
  Ir  Ir2  1  0.0  0.27  0.52  1.0
  Ir  Ir3  1  0.49  0.27  0.4  1.0
  Br  Br0  1  0.49  0.73  0.93  1.0
  Br  Br1  1  0.0  0.8  0.99  1.0

data_IrBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.98
_cell_length_b   5.07
_cell_length_c   5.74
_cell_angle_alpha   116.24
_cell_angle_beta   105.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   IrBr
_chemical_formula_sum   'Ir2 Br2'
_cell_volume   74.51
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ir  Ir0  2  0.19  0.44  0.69  1.0
  Br  Br1  2  0.27  0.49  0.24  1.0

Ir Ir Br Br