data_IrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRu2
_chemical_formula_sum   'Ir2 Ru4'
_cell_volume   89.56
_cell_formula_units_Z   2
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  0.78  0.78  0.78  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.44  0.66  0.66  1.0
  Ru  Ru3  1  0.66  0.44  0.66  1.0
  Ru  Ru4  1  0.66  0.66  0.44  1.0
  Ru  Ru5  1  0.44  0.44  0.44  1.0

data_IrRu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   12.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   IrRu2
_chemical_formula_sum   'Ir6 Ru12'
_cell_volume   268.68
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.15  0.07  0.41  1.0
  Ir  Ir1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.22  1.0
  Ru  Ru3  3  0.0  0.0  0.56  1.0

Ir Ir Ru Ru Ru Ru
Ru2Ir crystallizes in the trigonal R3m space group. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 2-coordinate geometry to one Ru(2), two equivalent Ru(1), one Ir(2), and two equivalent Ir(1) atoms. The Ru(1)-Ru(2) bond length is 1.95 Å. Both Ru(1)-Ru(1) bond lengths are 1.13 Å. The Ru(1)-Ir(2) bond length is 2.45 Å. There is one shorter (2.39 Å) and one longer (2.88 Å) Ru(1)-Ir(1) bond length. In the second Ru site, Ru(2) is bonded in a 9-coordinate geometry to three equivalent Ru(1), three equivalent Ir(1), and three equivalent Ir(2) atoms. All Ru(2)-Ir(1) bond lengths are 2.90 Å. All Ru(2)-Ir(2) bond lengths are 3.18 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 13-coordinate geometry to three equivalent Ru(2), six equivalent Ru(1), and four equivalent Ir(2) atoms. There is one shorter (2.76 Å) and three longer (3.19 Å) Ir(1)-Ir(2) bond lengths. In the second Ir site, Ir(2) is bonded in a 10-coordinate geometry to three equivalent Ru(1), three equivalent Ru(2), and four equivalent Ir(1) atoms.