data_Zr2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   122.15
_cell_angle_beta   122.15
_cell_angle_gamma   86.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2IrRu
_chemical_formula_sum   'Zr2 Ir1 Ru1'
_cell_volume   71.26
_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
  Zr  Zr2  1  0.0  0.28  0.72  1.0
  Zr  Zr3  1  0.28  0.0  0.72  1.0
  Ir  Ir0  1  0.0  0.0  0.43  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_Zr2IrRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   133.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2IrRu
_chemical_formula_sum   'Zr4 Ir2 Ru2'
_cell_volume   142.52
_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
  Zr  Zr0  4  0.36  0.36  0.44  1.0
  Ru  Ru1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.0  0.0  0.43  1.0

Zr Zr Ir Ru
Zr2RuIr crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a distorted single-bond geometry to two equivalent Ru(1) and one Ir(1) atom. There is one shorter (2.31 Å) and one longer (2.92 Å) Zr(1)-Ru(1) bond length. The Zr(1)-Ir(1) bond length is 1.28 Å. Ru(1) is bonded in a 5-coordinate geometry to four equivalent Zr(1) and one Ir(1) atom. The Ru(1)-Ir(1) bond length is 2.05 Å. Ir(1) is bonded in an L-shaped geometry to two equivalent Zr(1) and one Ru(1) atom.