data_IrRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   149.26
_cell_angle_beta   128.83
_cell_angle_gamma   60.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRu2Br
_chemical_formula_sum   'Ir1 Ru2 Br1'
_cell_volume   61.46
_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  0.32  0.27  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.43  0.0  0.4  1.0
  Br  Br0  1  0.0  0.0  0.6  1.0

data_IrRu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.65
_cell_length_c   5.38
_cell_angle_alpha   115.59
_cell_angle_beta   105.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRu2Br
_chemical_formula_sum   'Ir1 Ru2 Br1'
_cell_volume   61.46
_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
  Ru  Ru0  1  0.03  0.6  0.03  1.0
  Ir  Ir1  1  0.73  0.05  0.05  1.0
  Ru  Ru2  1  1.0  1.0  1.0  1.0
  Br  Br3  1  0.4  0.4  0.4  1.0

Ir Ru Ru Br
Ru2IrBr crystallizes in the triclinic P1 space group. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 1-coordinate geometry to one Ru(2), one Ir(1), and one Br(1) atom. The Ru(1)-Ru(2) bond length is 1.91 Å. The Ru(1)-Ir(1) bond length is 0.89 Å. The Ru(1)-Br(1) bond length is 2.18 Å. In the second Ru site, Ru(2) is bonded in a 3-coordinate geometry to one Ru(1) and two equivalent Br(1) atoms. There is one shorter (2.56 Å) and one longer (3.08 Å) Ru(2)-Br(1) bond length. Ir(1) is bonded in a 1-coordinate geometry to one Ru(1) and one Br(1) atom. The Ir(1)-Br(1) bond length is 2.32 Å. Br(1) is bonded in a 3-coordinate geometry to one Ru(1), two equivalent Ru(2), and one Ir(1) atom.