data_IrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   8.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRu2
_chemical_formula_sum   'Ir4 Ru8'
_cell_volume   179.25
_cell_formula_units_Z   4
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  0.89  0.73  1.0
  Ir  Ir1  1  0.0  0.89  0.4  1.0
  Ir  Ir2  1  0.5  0.45  0.86  1.0
  Ir  Ir3  1  0.5  0.45  0.52  1.0
  Ru  Ru4  1  0.0  0.0  0.0  1.0
  Ru  Ru5  1  0.0  0.0  0.13  1.0
  Ru  Ru6  1  0.0  0.49  0.19  1.0
  Ru  Ru7  1  0.79  0.59  0.19  1.0
  Ru  Ru8  1  0.29  0.74  0.06  1.0
  Ru  Ru9  1  0.21  0.59  0.19  1.0
  Ru  Ru10  1  0.72  0.74  0.06  1.0
  Ru  Ru11  1  0.5  0.85  0.06  1.0

data_IrRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   8.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRu2
_chemical_formula_sum   'Ir4 Ru8'
_cell_volume   179.25
_cell_formula_units_Z   4
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  -0.0  0.49  0.19  1.0
  Ir  Ir1  1  -0.0  0.89  0.4  1.0
  Ir  Ir2  1  -0.0  0.89  0.73  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Ru  Ru4  1  0.0  0.0  0.13  1.0
  Ru  Ru5  1  0.21  0.59  0.19  1.0
  Ru  Ru6  1  0.29  0.74  0.06  1.0
  Ru  Ru7  1  0.5  0.85  0.06  1.0
  Ir  Ir8  1  0.5  0.45  0.52  1.0
  Ir  Ir9  1  0.5  0.45  0.86  1.0
  Ru  Ru10  1  0.72  0.74  0.06  1.0
  Ru  Ru11  1  0.79  0.59  0.19  1.0

Ir Ir Ir Ir Ru Ru Ru Ru Ru Ru Ru Ru
Ru2Ir crystallizes in the triclinic P1 space group. There are eight inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 1-coordinate geometry to one Ru(2), one Ru(7), and one Ir(1) atom. The Ru(1)-Ru(2) bond length is 1.04 Å. The Ru(1)-Ru(7) bond length is 1.45 Å. The Ru(1)-Ir(1) bond length is 2.30 Å. In the second Ru site, Ru(2) is bonded in a 2-coordinate geometry to one Ru(1), one Ru(7), and one Ir(2) atom. The Ru(2)-Ru(7) bond length is 1.45 Å. The Ru(2)-Ir(2) bond length is 2.30 Å. In the third Ru site, Ru(3) is bonded in a 2-coordinate geometry to one Ru(4) and one Ru(6) atom. The Ru(3)-Ru(4) bond length is 1.41 Å. The Ru(3)-Ru(6) bond length is 0.93 Å. In the fourth Ru site, Ru(4) is bonded in a 2-coordinate geometry to one Ru(3), one Ru(7), one Ir(2), and one Ir(4) atom. The Ru(4)-Ru(7) bond length is 1.42 Å. The Ru(4)-Ir(2) bond length is 2.17 Å. The Ru(4)-Ir(4) bond length is 3.02 Å. In the fifth Ru site, Ru(5) is bonded in a water-like geometry to one Ru(6), one Ru(8), and one Ir(1) atom. The Ru(5)-Ru(6) bond length is 1.23 Å. The Ru(5)-Ru(8) bond length is 0.93 Å. The Ru(5)-Ir(1) bond length is 3.36 Å. In the sixth Ru site, Ru(6) is bonded in a water-like geometry to one Ru(3), one Ru(5), and one Ir(4) atom. The Ru(6)-Ir(4) bond length is 3.36 Å. In the seventh Ru site, Ru(7) is bonded in a 5-coordinate geometry to one Ru(1), one Ru(2), one Ru(4), one Ru(8), and one Ir(3) atom. The Ru(7)-Ru(8) bond length is 1.41 Å. The Ru(7)-Ir(3) bond length is 2.17 Å. In the eighth Ru site, Ru(8) is bonded in a distorted bent 120 degrees geometry to one Ru(5) and one Ru(7) atom. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 7-coordinate geometry to one Ru(1), one Ru(5), one Ir(2), two equivalent Ir(3), and two equivalent Ir(4) atoms. The Ir(1)-Ir(2) bond length is 2.74 Å. There is one shorter (2.59 Å) and one longer (2.86 Å) Ir(1)-Ir(3) bond length. There is one shorter (2.91 Å) and one longer (3.15 Å) Ir(1)-Ir(4) bond length. In the second Ir site, Ir(2) is bonded in a 5-coordinate geometry to one Ru(2), one Ru(4), one Ir(1), and two equivalent Ir(4) atoms. There is one shorter (2.59 Å) and one longer (2.86 Å) Ir(2)-Ir(4) bond length. In the third Ir site, Ir(3) is bonded in a 1-coordinate geometry to one Ru(7), one Ir(4), and two equivalent Ir(1) atoms. The Ir(3)-Ir(4) bond length is 2.74 Å. In the fourth Ir site, Ir(4) is bonded in a 7-coordinate geometry to one Ru(4), one Ru(6), one Ir(3), two equivalent Ir(1), and two equivalent Ir(2) atoms.