data_Ir3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   2.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir3Br
_chemical_formula_sum   'Ir3 Br1'
_cell_volume   62.78
_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  0.46  0.92  0.4  1.0
  Ir  Ir2  1  0.46  0.08  0.4  1.0
  Ir  Ir3  1  0.92  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ir3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   105.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir3Br
_chemical_formula_sum   'Ir3 Br1'
_cell_volume   62.78
_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  Ir0  1  0.0  0.92  0.0  1.0
  Ir  Ir1  1  0.4  0.46  0.08  1.0
  Ir  Ir2  1  0.4  0.46  0.92  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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