data_HfVSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfVSb2
_chemical_formula_sum   'Hf1 V1 Sb2'
_cell_volume   80.06
_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  0.55  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.68  0.68  0.51  1.0
  Sb  Sb2  1  0.68  0.68  0.6  1.0

data_HfVSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfVSb2
_chemical_formula_sum   'Hf2 V2 Sb4'
_cell_volume   160.12
_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  0.55  1.0
  V  V1  2  0.0  0.0  0.0  1.0
  Sb  Sb2  2  0.18  0.5  0.51  1.0
  Sb  Sb3  2  0.18  0.5  0.6  1.0

Hf V Sb Sb
HfVSb2 crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a 2-coordinate geometry to two equivalent V(1), one Sb(1), and one Sb(2) atom. There is one shorter (3.18 Å) and one longer (3.92 Å) Hf(1)-V(1) bond length. The Hf(1)-Sb(1) bond length is 1.56 Å. The Hf(1)-Sb(2) bond length is 1.56 Å. V(1) is bonded to two equivalent Hf(1), four equivalent V(1), and one Sb(2) atom to form a mixture of distorted corner and edge-sharing VHf2V4Sb pentagonal bipyramids. All V(1)-V(1) bond lengths are 3.36 Å. The V(1)-Sb(2) bond length is 3.25 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 1-coordinate geometry to one Hf(1) and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 0.63 Å. In the second Sb site, Sb(2) is bonded in a 2-coordinate geometry to one Hf(1), one V(1), and one Sb(1) atom.