data_HfV2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68
_cell_length_b   8.68
_cell_length_c   8.68
_cell_angle_alpha   21.11
_cell_angle_beta   21.11
_cell_angle_gamma   21.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfV2Sb
_chemical_formula_sum   'Hf1 V2 Sb1'
_cell_volume   74.3
_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  0.73  1.0
  V  V2  1  0.0  0.0  0.01  1.0
  V  V3  1  0.0  0.0  0.44  1.0
  Sb  Sb1  1  0.0  0.0  0.0  1.0

data_HfV2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.51
_cell_length_b   3.18
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   102.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfV2Sb
_chemical_formula_sum   'Hf2 V4 Sb2'
_cell_volume   148.6
_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  0.27  1.0
  V  V1  2  0.0  0.0  0.56  1.0
  V  V2  2  0.0  0.0  0.99  1.0
  Sb  Sb3  2  0.0  0.0  0.0  1.0

Hf V V Sb
Hf V V Sb 0 2 o o o 0 3 o o + 0 1 o o + 1 3 o o o 2 2 o + - 2 2 + - o 2 2 + o - 
HfV2Sb crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two HfV2Sb clusters. Hf(1) is bonded in a linear geometry to one V(2) and one Sb(1) atom. The Hf(1)-V(2) bond length is 2.47 Å. The Hf(1)-Sb(1) bond length is 2.38 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to one Sb(1) atom. The V(1)-Sb(1) bond length is 0.09 Å. In the second V site, V(2) is bonded in a single-bond geometry to one Hf(1) atom. Sb(1) is bonded in a single-bond geometry to one Hf(1) and one V(1) atom.