data_Hf2VGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2VGa
_chemical_formula_sum   'Hf2 V1 Ga1'
_cell_volume   72.94
_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  Hf1  1  0.68  0.68  0.9  1.0
  Hf  Hf2  1  0.68  0.68  0.55  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.0  0.0  0.23  1.0

data_Hf2VGa
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2VGa
_chemical_formula_sum   'Hf4 V2 Ga2'
_cell_volume   145.87
_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  0.18  0.5  0.55  1.0
  Hf  Hf1  2  0.18  0.5  0.9  1.0
  V  V2  2  0.0  0.0  0.0  1.0
  Ga  Ga3  2  0.0  0.0  0.23  1.0

Hf Hf V Ga
Hf Hf V Ga 0 2 + + + 0 1 o o o 1 3 + + o 2 3 o o o 
Hf2VGa crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one Hf(2) and one V(1) atom. The Hf(1)-Hf(2) bond length is 2.22 Å. The Hf(1)-V(1) bond length is 1.65 Å. In the second Hf site, Hf(2) is bonded in a 4-coordinate geometry to one Hf(1) and three equivalent Ga(1) atoms. There is one shorter (2.60 Å) and two longer (3.30 Å) Hf(2)-Ga(1) bond lengths. V(1) is bonded in a distorted bent 120 degrees geometry to one Hf(1) and one Ga(1) atom. The V(1)-Ga(1) bond length is 1.45 Å. Ga(1) is bonded in a 1-coordinate geometry to three equivalent Hf(2) and one V(1) atom.