data_Hf3Ti5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13
_cell_length_b   6.1
_cell_length_c   5.68
_cell_angle_alpha   74.42
_cell_angle_beta   55.49
_cell_angle_gamma   50.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ti5
_chemical_formula_sum   'Hf3 Ti5'
_cell_volume   154.38
_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  0.54  0.79  0.92  1.0
  Hf  Hf1  1  0.56  0.79  0.92  1.0
  Hf  Hf2  1  0.05  0.79  0.29  1.0
  Ti  Ti3  1  0.05  0.79  0.56  1.0
  Ti  Ti4  1  0.05  0.22  0.02  1.0
  Ti  Ti5  1  0.05  0.36  0.02  1.0
  Ti  Ti6  1  0.53  0.4  0.42  1.0
  Ti  Ti7  1  0.58  0.19  0.71  1.0

data_Hf3Ti5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   6.1
_cell_angle_alpha   105.58
_cell_angle_beta   105.58
_cell_angle_gamma   115.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ti5
_chemical_formula_sum   'Hf3 Ti5'
_cell_volume   154.38
_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  0.29  0.95  0.16  1.0
  Hf  Hf1  1  0.92  0.46  0.67  1.0
  Hf  Hf2  1  0.92  0.44  0.65  1.0
  Ti  Ti3  1  0.02  0.95  0.73  1.0
  Ti  Ti4  1  0.02  0.95  0.58  1.0
  Ti  Ti5  1  0.42  0.47  0.08  1.0
  Ti  Ti6  1  0.56  0.95  0.16  1.0
  Ti  Ti7  1  0.71  0.42  0.24  1.0

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