data_IrRh2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   150.01
_cell_angle_beta   128.11
_cell_angle_gamma   61.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRh2Br
_chemical_formula_sum   'Ir1 Rh2 Br1'
_cell_volume   63.26
_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  0.7  1.0
  Rh  Rh2  1  0.41  0.0  0.39  1.0
  Rh  Rh3  1  0.0  0.39  0.3  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_IrRh2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.77
_cell_length_c   5.45
_cell_angle_alpha   115.94
_cell_angle_beta   104.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRh2Br
_chemical_formula_sum   'Ir1 Rh2 Br1'
_cell_volume   63.26
_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  0.3  0.3  0.3  1.0
  Rh  Rh1  1  0.02  0.61  0.02  1.0
  Rh  Rh2  1  0.7  0.08  0.08  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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