data_Hf2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   9.39
_cell_length_c   3.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2V
_chemical_formula_sum   'Hf4 V2'
_cell_volume   113.77
_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
  Hf  Hf0  1  0.56  0.29  0.0  1.0
  Hf  Hf1  1  0.89  0.98  0.67  1.0
  Hf  Hf2  1  0.74  0.41  0.67  1.0
  Hf  Hf3  1  0.07  0.1  0.0  1.0
  V  V4  1  0.0  0.0  0.0  1.0
  V  V5  1  0.82  0.69  0.67  1.0

data_Hf2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   3.63
_cell_length_c   9.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2V
_chemical_formula_sum   'Hf4 V2'
_cell_volume   113.77
_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
  Hf  Hf0  1  -0.0  0.56  0.29  1.0
  Hf  Hf1  1  -0.0  0.07  0.1  1.0
  Hf  Hf2  1  0.67  0.74  0.41  1.0
  Hf  Hf3  1  0.67  0.89  0.98  1.0
  V  V4  1  0.0  0.0  0.0  1.0
  V  V5  1  0.67  0.82  0.69  1.0

Hf Hf Hf Hf V V
Hf Hf Hf Hf V V 0 2 o o - 1 4 + + + 1 5 o o o 2 5 o o o 3 4 o o o 4 5 - - - 5 5 o o + 
Hf2V crystallizes in the triclinic P1 space group. There are four inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 4-coordinate geometry to two equivalent Hf(3) and two equivalent Hf(4) atoms. There is one shorter (1.71 Å) and one longer (2.58 Å) Hf(1)-Hf(3) bond length. There is one shorter (2.49 Å) and one longer (2.55 Å) Hf(1)-Hf(4) bond length. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one V(1) and one V(2) atom. The Hf(2)-V(1) bond length is 1.19 Å. The Hf(2)-V(2) bond length is 2.71 Å. In the third Hf site, Hf(3) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one V(2) atom. The Hf(3)-V(2) bond length is 2.71 Å. In the fourth Hf site, Hf(4) is bonded in a single-bond geometry to two equivalent Hf(1) and one V(1) atom. The Hf(4)-V(1) bond length is 0.99 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted water-like geometry to one Hf(2) and one Hf(4) atom. In the second V site, V(2) is bonded in a distorted linear geometry to one Hf(2) and one Hf(3) atom.