data_Hf2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.83
_cell_angle_alpha   117.77
_cell_angle_beta   117.77
_cell_angle_gamma   60.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Ti
_chemical_formula_sum   'Hf4 Ti2'
_cell_volume   124.66
_cell_formula_units_Z   2
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  0.34  0.52  0.73  1.0
  Hf  Hf1  1  0.26  0.52  0.63  1.0
  Hf  Hf2  1  0.91  0.48  0.28  1.0
  Hf  Hf3  1  0.83  0.48  0.17  1.0
  Ti  Ti4  1  0.3  0.38  0.68  1.0
  Ti  Ti5  1  0.87  0.62  0.23  1.0

data_Hf2Ti
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.81
_cell_angle_alpha   90.74
_cell_angle_beta   117.51
_cell_angle_gamma   119.27
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf2Ti
_chemical_formula_sum   'Hf4 Ti2'
_cell_volume   124.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.48  0.48  0.22  1.0
  Hf  Hf1  2  0.5  0.48  0.33  1.0
  Ti  Ti2  2  0.49  0.62  0.27  1.0

Hf Hf Hf Hf Ti Ti
Hf Hf Hf Hf Ti Ti 0 1 o o o 0 4 o o o 1 4 o o o 2 3 o o o 2 5 o o o 3 5 o o o 