data_HfTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.32
_cell_angle_alpha   90.01
_cell_angle_beta   90.01
_cell_angle_gamma   115.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi
_chemical_formula_sum   'Hf4 Ti4'
_cell_volume   159.71
_cell_formula_units_Z   4
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  0.54  0.58  0.31  1.0
  Hf  Hf1  1  0.54  0.42  0.31  1.0
  Hf  Hf2  1  0.06  0.0  0.39  1.0
  Hf  Hf3  1  0.65  0.0  0.79  1.0
  Ti  Ti4  1  0.09  0.46  0.67  1.0
  Ti  Ti5  1  0.09  0.54  0.67  1.0
  Ti  Ti6  1  0.01  0.0  0.41  1.0
  Ti  Ti7  1  0.52  0.0  0.82  1.0

data_HfTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.32
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   115.33
_cell_angle_beta   90.01
_cell_angle_gamma   90.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi
_chemical_formula_sum   'Hf4 Ti4'
_cell_volume   159.71
_cell_formula_units_Z   4
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  0.31  0.54  0.42  1.0
  Hf  Hf1  1  0.31  0.54  0.58  1.0
  Hf  Hf2  1  0.39  0.06  0.0  1.0
  Hf  Hf3  1  0.79  0.65  0.0  1.0
  Ti  Ti4  1  0.41  0.01  0.0  1.0
  Ti  Ti5  1  0.67  0.09  0.46  1.0
  Ti  Ti6  1  0.67  0.09  0.54  1.0
  Ti  Ti7  1  0.82  0.52  0.0  1.0

Hf Hf Hf Hf Ti Ti Ti Ti
Hf Hf Hf Hf Ti Ti Ti Ti 0 1 o o o 2 6 o o o 3 7 o o o 4 5 o o o 