data_HfTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   56.46
_cell_angle_beta   56.46
_cell_angle_gamma   56.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2
_chemical_formula_sum   'Hf2 Ti4'
_cell_volume   113.66
_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  0.0  0.0  0.94  1.0
  Hf  Hf1  1  0.0  0.0  0.12  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.03  0.78  0.03  1.0
  Ti  Ti4  1  0.94  0.0  0.03  1.0
  Ti  Ti5  1  0.03  0.22  0.03  1.0

data_HfTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.59
_cell_angle_alpha   61.77
_cell_angle_beta   61.77
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2
_chemical_formula_sum   'Hf2 Ti4'
_cell_volume   113.66
_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  0.0  0.06  0.94  1.0
  Hf  Hf1  1  0.0  0.88  0.12  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.97  0.97  1.0
  Ti  Ti4  1  0.22  0.97  0.84  1.0
  Ti  Ti5  1  0.78  0.97  0.28  1.0

Hf Hf Ti Ti Ti Ti