data_Hf2AlV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AlV
_chemical_formula_sum   'Hf2 Al1 V1'
_cell_volume   73.43
_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  Hf1  1  0.68  0.68  0.72  1.0
  Hf  Hf2  1  0.68  0.68  0.79  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.25  1.0

data_Hf2AlV
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2AlV
_chemical_formula_sum   'Hf4 Al2 V2'
_cell_volume   146.86
_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  0.18  0.5  0.72  1.0
  Hf  Hf1  2  0.18  0.5  0.79  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  V  V3  2  0.0  0.0  0.25  1.0

Hf Hf Al V
Hf2VAl crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Hf2VAl clusters. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Hf(2) atom. The Hf(1)-Hf(2) bond length is 0.48 Å. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to one Hf(1) and one Al(1) atom. The Hf(2)-Al(1) bond length is 2.05 Å. V(1) is bonded in a distorted single-bond geometry to one Al(1) atom. The V(1)-Al(1) bond length is 1.64 Å. Al(1) is bonded in a 2-coordinate geometry to one Hf(2) and one V(1) atom.