data_HfTiV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   4.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiV
_chemical_formula_sum   'Hf1 Ti1 V1'
_cell_volume   60.38
_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  0.56  0.56  0.56  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.11  0.11  0.11  1.0

data_HfTiV
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   10.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfTiV
_chemical_formula_sum   'Hf3 Ti3 V3'
_cell_volume   181.15
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.44  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  V  V2  3  0.0  0.0  0.89  1.0

Hf Ti V
Hf Ti V 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o o o 
HfTiV crystallizes in the trigonal R3m space group. Hf(1) is bonded to three equivalent Ti(1) and three equivalent V(1) atoms to form distorted edge-sharing HfTi3V3 octahedra. All Hf(1)-Ti(1) bond lengths are 2.80 Å. All Hf(1)-V(1) bond lengths are 2.80 Å. Ti(1) is bonded in a distorted single-bond geometry to three equivalent Hf(1) and one V(1) atom. The Ti(1)-V(1) bond length is 1.23 Å. V(1) is bonded in a distorted single-bond geometry to three equivalent Hf(1) and one Ti(1) atom.