data_Hf2TiV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   143.59
_cell_angle_beta   128.89
_cell_angle_gamma   64.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiV
_chemical_formula_sum   'Hf2 Ti1 V1'
_cell_volume   76.34
_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  0.38  0.12  1.0
  Hf  Hf1  1  0.72  0.0  0.54  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.66  1.0

data_Hf2TiV
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.75
_cell_length_c   5.51
_cell_angle_alpha   115.56
_cell_angle_beta   108.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiV
_chemical_formula_sum   'Hf2 Ti1 V1'
_cell_volume   76.34
_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  0.54  0.82  1.0
  Hf  Hf1  1  0.62  0.74  0.74  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.66  0.66  1.0

Hf Hf Ti V
Hf Hf Ti V 0 1 - o - 0 3 o o - 0 2 o o o 1 3 + o o 1 2 + o + 2 3 o o - 