data_HfTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi
_chemical_formula_sum   'Hf3 Ti3'
_cell_volume   119.11
_cell_formula_units_Z   3
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  0.0  0.03  1.0
  Hf  Hf1  1  0.53  0.53  0.34  1.0
  Hf  Hf2  1  0.0  0.0  0.64  1.0
  Ti  Ti3  1  0.53  0.53  0.76  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.53  0.53  0.92  1.0

data_HfTi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTi
_chemical_formula_sum   'Hf6 Ti6'
_cell_volume   238.22
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.03  1.0
  Hf  Hf1  2  0.0  0.0  0.64  1.0
  Hf  Hf2  2  0.03  0.5  0.34  1.0
  Ti  Ti3  2  0.0  0.0  0.0  1.0
  Ti  Ti4  2  0.03  0.5  0.76  1.0
  Ti  Ti5  2  0.03  0.5  0.92  1.0

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