data_Ir2RhBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   124.71
_cell_angle_beta   124.71
_cell_angle_gamma   82.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2RhBr
_chemical_formula_sum   'Ir2 Rh1 Br1'
_cell_volume   63.67
_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  0.14  0.0  0.74  1.0
  Ir  Ir2  1  0.0  0.0  0.48  1.0
  Rh  Rh3  1  0.0  0.14  0.74  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ir2RhBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   4.61
_cell_angle_alpha   117.65
_cell_angle_beta   117.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2RhBr
_chemical_formula_sum   'Ir2 Rh1 Br1'
_cell_volume   63.67
_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  0.48  0.48  0.48  1.0
  Ir  Ir1  1  0.74  0.6  0.6  1.0
  Rh  Rh2  1  0.6  0.74  0.6  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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