data_Hf2V3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.35
_cell_length_b   10.35
_cell_length_c   10.35
_cell_angle_alpha   17.18
_cell_angle_beta   17.18
_cell_angle_gamma   17.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2V3
_chemical_formula_sum   'Hf2 V3'
_cell_volume   84.35
_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  0.32  1.0
  Hf  Hf1  1  0.0  0.0  0.26  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.9  1.0
  V  V4  1  0.0  0.0  0.68  1.0

data_Hf2V3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   3.09
_cell_length_c   10.35
_cell_angle_alpha   90.0
_cell_angle_beta   99.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2V3
_chemical_formula_sum   'Hf4 V6'
_cell_volume   168.71
_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  0.68  1.0
  Hf  Hf1  2  0.0  0.0  0.74  1.0
  V  V2  2  0.0  0.0  0.0  1.0
  V  V3  2  0.0  0.0  0.1  1.0
  V  V4  2  0.0  0.0  0.32  1.0

Hf Hf V V V
Hf2V3 crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Hf(2) and one V(3) atom. The Hf(1)-Hf(2) bond length is 0.68 Å. The Hf(1)-V(3) bond length is 3.73 Å. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Hf(1) and one V(1) atom. The Hf(2)-V(1) bond length is 2.66 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded in a distorted linear geometry to one Hf(2) and one V(2) atom. The V(1)-V(2) bond length is 1.06 Å. In the second V site, V(2) is bonded in a distorted single-bond geometry to one V(1) and one V(3) atom. The V(2)-V(3) bond length is 2.21 Å. In the third V site, V(3) is bonded in a 8-coordinate geometry to one Hf(1), one V(2), and six equivalent V(3) atoms. All V(3)-V(3) bond lengths are 3.09 Å.