data_IrRhBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11
_cell_length_b   8.11
_cell_length_c   8.11
_cell_angle_alpha   23.01
_cell_angle_beta   23.01
_cell_angle_gamma   23.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRhBr2
_chemical_formula_sum   'Ir1 Rh1 Br2'
_cell_volume   71.52
_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  0.0  0.0  0.84  1.0
  Rh  Rh3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.7  1.0
  Br  Br1  1  0.0  0.0  0.97  1.0

data_IrRhBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   3.24
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   103.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrRhBr2
_chemical_formula_sum   'Ir2 Rh2 Br4'
_cell_volume   143.04
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.16  1.0
  Rh  Rh1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.0  0.0  0.03  1.0
  Br  Br3  2  0.0  0.0  0.3  1.0

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