data_HfTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   120.21
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi
_chemical_formula_sum   'Hf4 Ti4'
_cell_volume   159.55
_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  0.65  0.45  0.6  1.0
  Hf  Hf1  1  0.65  0.8  0.07  1.0
  Hf  Hf2  1  0.22  0.55  0.6  1.0
  Hf  Hf3  1  0.22  0.2  0.07  1.0
  Ti  Ti4  1  0.65  0.76  0.04  1.0
  Ti  Ti5  1  0.65  0.13  0.52  1.0
  Ti  Ti6  1  0.22  0.24  0.04  1.0
  Ti  Ti7  1  0.22  0.87  0.52  1.0

data_HfTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.87
_cell_length_b   6.14
_cell_length_c   6.16
_cell_angle_alpha   119.9
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi
_chemical_formula_sum   'Hf4 Ti4'
_cell_volume   159.55
_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  0.22  0.4  0.96  1.0
  Hf  Hf1  1  0.22  0.93  0.13  1.0
  Hf  Hf2  1  0.65  0.4  0.85  1.0
  Hf  Hf3  1  0.65  0.93  0.72  1.0
  Ti  Ti4  1  0.22  0.48  0.35  1.0
  Ti  Ti5  1  0.22  0.96  0.2  1.0
  Ti  Ti6  1  0.65  0.48  0.61  1.0
  Ti  Ti7  1  0.65  0.96  0.71  1.0

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