data_Hf2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   2.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Ti
_chemical_formula_sum   'Hf4 Ti2'
_cell_volume   141.59
_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  0.84  0.84  0.0  1.0
  Hf  Hf1  1  0.08  0.08  0.0  1.0
  Hf  Hf2  1  0.3  0.62  0.48  1.0
  Hf  Hf3  1  0.62  0.3  0.48  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.46  0.46  0.48  1.0

data_Hf2Ti
_symmetry_space_group_name_H-M   Cm
_cell_length_a   9.79
_cell_length_b   9.79
_cell_length_c   2.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2Ti
_chemical_formula_sum   'Hf8 Ti4'
_cell_volume   283.18
_cell_formula_units_Z   4
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  4  0.46  0.16  0.48  1.0
  Hf  Hf1  2  0.08  0.0  0.0  1.0
  Hf  Hf2  2  0.34  0.5  0.0  1.0
  Ti  Ti3  2  0.0  0.0  0.0  1.0
  Ti  Ti4  2  0.46  0.0  0.48  1.0

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