data_HfV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfV2
_chemical_formula_sum   'Hf2 V4'
_cell_volume   98.01
_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  0.68  0.94  1.0
  Hf  Hf1  1  0.32  0.34  0.31  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.63  1.0
  V  V4  1  0.0  0.68  0.31  1.0
  V  V5  1  0.32  0.34  0.94  1.0

data_HfV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfV2
_chemical_formula_sum   'Hf2 V4'
_cell_volume   98.01
_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  0.68  0.94  1.0
  Hf  Hf1  1  0.32  0.34  0.31  1.0
  V  V2  1  -0.0  0.68  0.31  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  V  V4  1  0.0  0.0  0.63  1.0
  V  V5  1  0.32  0.34  0.94  1.0

Hf Hf V V V V
Hf Hf V V V V 0 2 o + + 0 3 o + o 0 4 o o + 1 2 o o o 1 3 o o o 1 5 o o - 2 5 o o - 2 3 o o - 2 4 o - o 3 4 o - o 3 5 o o o 
HfV2 crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 1-coordinate geometry to one V(1), one V(2), one V(3), and two equivalent V(4) atoms. The Hf(1)-V(1) bond length is 1.52 Å. The Hf(1)-V(2) bond length is 2.22 Å. The Hf(1)-V(3) bond length is 1.96 Å. There is one shorter (2.66 Å) and one longer (2.73 Å) Hf(1)-V(4) bond length. In the second Hf site, Hf(2) is bonded in a 5-coordinate geometry to one V(1), one V(2), one V(4), and two equivalent V(3) atoms. The Hf(2)-V(1) bond length is 2.25 Å. The Hf(2)-V(2) bond length is 2.25 Å. The Hf(2)-V(4) bond length is 1.96 Å. There is one shorter (2.66 Å) and one longer (2.73 Å) Hf(2)-V(3) bond length. There are four inequivalent V sites. In the first V site, V(1) is bonded in a distorted single-bond geometry to one Hf(1), one Hf(2), one V(2), and one V(4) atom. The V(1)-V(2) bond length is 1.96 Å. The V(1)-V(4) bond length is 1.57 Å. In the second V site, V(2) is bonded in a 5-coordinate geometry to one Hf(1), one Hf(2), one V(1), one V(3), and one V(4) atom. The V(2)-V(3) bond length is 2.22 Å. The V(2)-V(4) bond length is 2.25 Å. In the third V site, V(3) is bonded in a 1-coordinate geometry to one Hf(1), two equivalent Hf(2), and one V(2) atom. In the fourth V site, V(4) is bonded in a 4-coordinate geometry to one Hf(2), two equivalent Hf(1), one V(1), and one V(2) atom.