data_Hf3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.37
_cell_angle_alpha   99.97
_cell_angle_beta   99.97
_cell_angle_gamma   33.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ti
_chemical_formula_sum   'Hf3 Ti1'
_cell_volume   85.03
_cell_formula_units_Z   1
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  0.45  0.0  0.28  1.0
  Hf  Hf1  1  0.88  0.0  0.0  1.0
  Hf  Hf2  1  0.66  0.0  0.64  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

data_Hf3Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.37
_cell_length_c   5.38
_cell_angle_alpha   99.97
_cell_angle_beta   106.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ti
_chemical_formula_sum   'Hf3 Ti1'
_cell_volume   85.03
_cell_formula_units_Z   1
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  0.88  1.0
  Hf  Hf1  1  0.0  0.28  0.45  1.0
  Hf  Hf2  1  0.0  0.64  0.66  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

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