data_Ir2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2RuBr
_chemical_formula_sum   'Ir2 Ru1 Br1'
_cell_volume   64.74
_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  0.38  0.0  0.4  1.0
  Ir  Ir2  1  0.0  0.0  0.11  1.0
  Ru  Ru3  1  0.38  0.0  0.86  1.0
  Br  Br0  1  0.0  0.0  0.55  1.0

data_Ir2RuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.81
_cell_length_b   4.81
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ir2RuBr
_chemical_formula_sum   'Ir4 Ru2 Br2'
_cell_volume   129.51
_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  0.89  1.0
  Ru  Ru1  2  0.12  0.5  0.14  1.0
  Ir  Ir2  2  0.12  0.5  0.6  1.0
  Br  Br3  2  0.0  0.0  0.45  1.0

Ir Ir Ru Br
Ir Ir Ru Br 0 3 o o o 0 1 + o o 0 1 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 2 - o - 1 2 o o - 2 2 + + o 2 2 o + o 2 2 + o o 2 3 o o o 
RuIr2Br crystallizes in the triclinic P1 space group. Ru(1) is bonded in a 1-coordinate geometry to two equivalent Ir(2) and one Br(1) atom. There is one shorter (2.67 Å) and one longer (3.00 Å) Ru(1)-Ir(2) bond length. The Ru(1)-Br(1) bond length is 3.14 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted L-shaped geometry to two equivalent Ir(2) and two equivalent Br(1) atoms. There is one shorter (2.97 Å) and one longer (3.28 Å) Ir(1)-Ir(2) bond length. There is one shorter (1.75 Å) and one longer (2.23 Å) Ir(1)-Br(1) bond length. In the second Ir site, Ir(2) is bonded in a 10-coordinate geometry to two equivalent Ru(1), two equivalent Ir(1), and six equivalent Ir(2) atoms. There are two shorter (2.76 Å) and four longer (2.81 Å) Ir(2)-Ir(2) bond lengths. Br(1) is bonded in a 2-coordinate geometry to one Ru(1) and two equivalent Ir(1) atoms.