data_Hf2VIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01
_cell_length_b   9.01
_cell_length_c   9.01
_cell_angle_alpha   19.65
_cell_angle_beta   19.65
_cell_angle_gamma   19.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2VIr
_chemical_formula_sum   'Hf2 V1 Ir1'
_cell_volume   72.3
_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
  Hf  Hf0  1  0.0  0.0  0.91  1.0
  Hf  Hf1  1  0.0  0.0  0.59  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.25  1.0

data_Hf2VIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.33
_cell_length_b   3.07
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   101.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2VIr
_chemical_formula_sum   'Hf4 V2 Ir2'
_cell_volume   144.61
_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
  Hf  Hf0  2  0.0  0.0  0.09  1.0
  Hf  Hf1  2  0.0  0.0  0.41  1.0
  V  V2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  -0.0  0.0  0.75  1.0

Hf Hf V Ir
Hf Hf V Ir 0 2 o o + 0 1 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 2 3 o o o 
Hf2VIr crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Hf2VIr clusters. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one V(1) atom. The Hf(1)-V(1) bond length is 0.82 Å. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Ir(1) atom. The Hf(2)-Ir(1) bond length is 3.06 Å. V(1) is bonded in a distorted single-bond geometry to one Hf(1) and one Ir(1) atom. The V(1)-Ir(1) bond length is 2.25 Å. Ir(1) is bonded in a distorted linear geometry to one Hf(2) and one V(1) atom.