data_HfTi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   14.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi5
_chemical_formula_sum   'Hf1 Ti5'
_cell_volume   109.24
_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  0.49  0.86  0.06  1.0
  Ti  Ti1  1  0.49  0.86  0.83  1.0
  Ti  Ti2  1  0.49  0.86  0.29  1.0
  Ti  Ti3  1  0.0  0.0  0.55  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.0  0.0  0.57  1.0

data_HfTi5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   14.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi5
_chemical_formula_sum   'Hf1 Ti5'
_cell_volume   109.24
_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  0.49  0.86  0.06  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.55  1.0
  Ti  Ti3  1  0.0  0.0  0.57  1.0
  Ti  Ti4  1  0.49  0.86  0.29  1.0
  Ti  Ti5  1  0.49  0.86  0.83  1.0

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