data_Hf3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ti
_chemical_formula_sum   'Hf6 Ti2'
_cell_volume   169.8
_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  0.85  0.72  1.0
  Hf  Hf1  1  0.14  0.59  0.24  1.0
  Hf  Hf2  1  0.54  0.52  0.72  1.0
  Hf  Hf3  1  0.6  0.93  0.24  1.0
  Hf  Hf4  1  0.46  0.52  0.72  1.0
  Hf  Hf5  1  0.69  0.93  0.24  1.0
  Ti  Ti6  1  0.14  0.82  0.72  1.0
  Ti  Ti7  1  0.0  0.63  0.24  1.0

data_Hf3Ti
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.96
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf3Ti
_chemical_formula_sum   'Hf6 Ti2'
_cell_volume   169.8
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.24  0.39  0.3  1.0
  Hf  Hf1  2  0.24  0.47  0.3  1.0
  Hf  Hf2  2  0.24  0.93  0.63  1.0
  Ti  Ti3  2  0.24  0.07  0.59  1.0

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