data_HfTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.18
_cell_length_b   10.18
_cell_length_c   10.18
_cell_angle_alpha   162.54
_cell_angle_beta   35.2
_cell_angle_gamma   149.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi
_chemical_formula_sum   'Hf4 Ti4'
_cell_volume   159.57
_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  0.17  0.64  1.0
  Hf  Hf1  1  0.54  0.83  0.64  1.0
  Hf  Hf2  1  0.0  0.7  0.75  1.0
  Hf  Hf3  1  0.0  0.0  0.8  1.0
  Ti  Ti4  1  0.0  0.19  0.01  1.0
  Ti  Ti5  1  0.0  0.21  0.01  1.0
  Ti  Ti6  1  0.54  0.89  0.12  1.0
  Ti  Ti7  1  0.0  0.81  0.78  1.0

data_HfTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.32
_cell_length_c   10.18
_cell_angle_alpha   105.16
_cell_angle_beta   98.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi
_chemical_formula_sum   'Hf4 Ti4'
_cell_volume   159.57
_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  0.0  0.2  0.2  1.0
  Hf  Hf1  1  0.28  0.19  0.64  1.0
  Hf  Hf2  1  0.63  0.54  0.99  1.0
  Hf  Hf3  1  0.7  0.95  0.95  1.0
  Ti  Ti4  1  0.19  0.18  0.18  1.0
  Ti  Ti5  1  0.21  0.2  0.2  1.0
  Ti  Ti6  1  0.35  0.77  0.23  1.0
  Ti  Ti7  1  0.81  0.03  0.03  1.0

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