data_VIrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94
_cell_length_b   8.94
_cell_length_c   8.94
_cell_angle_alpha   17.46
_cell_angle_beta   17.46
_cell_angle_gamma   17.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VIrRu2
_chemical_formula_sum   'V1 Ir1 Ru2'
_cell_volume   56.14
_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
  V  V3  1  0.0  0.0  0.2  1.0
  Ir  Ir0  1  0.0  0.0  0.87  1.0
  Ru  Ru1  1  0.0  0.0  0.37  1.0
  Ru  Ru2  1  0.0  0.0  0.59  1.0

data_VIrRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.7
_cell_length_b   2.71
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   100.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VIrRu2
_chemical_formula_sum   'V2 Ir2 Ru4'
_cell_volume   112.29
_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
  V  V0  2  0.0  0.0  0.8  1.0
  Ir  Ir1  2  0.0  0.0  0.13  1.0
  Ru  Ru2  2  0.0  0.0  0.41  1.0
  Ru  Ru3  2  0.0  0.0  0.63  1.0

V Ir Ru Ru
V Ir Ru Ru 0 2 o o o 0 1 o o - 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 2 3 o o o 
VRu2Ir crystallizes in the monoclinic Cm space group. V(1) is bonded in a single-bond geometry to one Ru(1) and one Ir(1) atom. The V(1)-Ru(1) bond length is 1.53 Å. The V(1)-Ir(1) bond length is 2.93 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a single-bond geometry to one V(1) and one Ru(2) atom. The Ru(1)-Ru(2) bond length is 1.98 Å. In the second Ru site, Ru(2) is bonded in a 8-coordinate geometry to one Ru(1), six equivalent Ru(2), and one Ir(1) atom. All Ru(2)-Ru(2) bond lengths are 2.71 Å. The Ru(2)-Ir(1) bond length is 2.51 Å. Ir(1) is bonded to one V(1), one Ru(2), and six equivalent Ir(1) atoms to form a mixture of distorted edge and corner-sharing IrVIr6Ru hexagonal bipyramids. All Ir(1)-Ir(1) bond lengths are 2.71 Å.