data_IrRhBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   10.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRhBr2
_chemical_formula_sum   'Ir1 Rh1 Br2'
_cell_volume   80.57
_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  Ir2  1  0.46  0.0  0.85  1.0
  Rh  Rh3  1  0.0  0.0  0.68  1.0
  Br  Br0  1  0.46  0.0  0.53  1.0
  Br  Br1  1  0.0  0.0  1.0  1.0

data_IrRhBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   3.12
_cell_length_c   10.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRhBr2
_chemical_formula_sum   'Ir1 Rh1 Br2'
_cell_volume   80.57
_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  0.46  0.85  1.0
  Rh  Rh1  1  0.0  0.0  0.68  1.0
  Br  Br2  1  0.0  0.0  1.0  1.0
  Br  Br3  1  0.0  0.46  0.53  1.0

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