data_Ir2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2Br
_chemical_formula_sum   'Ir4 Br2'
_cell_volume   97.52
_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  0.0  0.79  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0
  Ir  Ir4  1  0.24  0.3  0.4  1.0
  Ir  Ir5  1  0.0  0.59  0.19  1.0
  Br  Br0  1  0.24  0.3  0.19  1.0
  Br  Br1  1  0.0  0.59  0.4  1.0

data_Ir2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2Br
_chemical_formula_sum   'Ir4 Br2'
_cell_volume   97.52
_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  Ir0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.79  1.0
  Ir  Ir2  1  0.0  0.59  0.19  1.0
  Ir  Ir3  1  0.24  0.3  0.4  1.0
  Br  Br4  1  0.0  0.59  0.4  1.0
  Br  Br5  1  0.24  0.3  0.19  1.0

Ir Ir Ir Ir Br Br
Ir Ir Ir Ir Br Br 0 1 o o + 2 4 o o o 3 5 o o o 