data_IrRuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53
_cell_length_b   7.24
_cell_length_c   2.88
_cell_angle_alpha   84.56
_cell_angle_beta   73.05
_cell_angle_gamma   22.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRuBr
_chemical_formula_sum   'Ir1 Ru1 Br1'
_cell_volume   50.24
_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  0.41  0.52  0.57  1.0
  Ru  Ru2  1  0.41  0.52  0.51  1.0
  Br  Br0  1  0.41  0.52  0.12  1.0

data_IrRuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.81
_cell_length_b   14.2
_cell_length_c   2.88
_cell_angle_alpha   90.0
_cell_angle_beta   119.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrRuBr
_chemical_formula_sum   'Ir2 Ru2 Br2'
_cell_volume   100.47
_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  0.02  0.5  0.02  1.0
  Ru  Ru1  2  0.02  0.5  0.08  1.0
  Br  Br2  2  0.02  0.5  0.47  1.0

Ir Ru Br