data_Ir2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   151.01
_cell_angle_beta   151.01
_cell_angle_gamma   41.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2Br
_chemical_formula_sum   'Ir2 Br1'
_cell_volume   54.34
_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
  Ir  Ir1  1  0.0  0.0  0.92  1.0
  Ir  Ir2  1  0.0  0.0  0.57  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ir2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   110.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ir2Br
_chemical_formula_sum   'Ir4 Br2'
_cell_volume   108.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.08  1.0
  Ir  Ir1  2  0.0  0.0  0.43  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Ir Ir Br
Ir Ir Br 0 2 o o + 0 1 o o o 1 2 o o + 