data_HfTi2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   146.84
_cell_angle_beta   130.22
_cell_angle_gamma   61.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2Fe
_chemical_formula_sum   'Hf1 Ti2 Fe1'
_cell_volume   64.55
_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  Hf1  1  0.0  0.0  0.64  1.0
  Ti  Ti2  1  0.0  0.27  0.61  1.0
  Ti  Ti3  1  0.54  0.0  0.03  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_HfTi2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.53
_cell_length_c   5.38
_cell_angle_alpha   114.89
_cell_angle_beta   106.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2Fe
_chemical_formula_sum   'Hf1 Ti2 Fe1'
_cell_volume   64.55
_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  0.64  0.64  1.0
  Ti  Ti1  1  0.0  0.03  0.49  1.0
  Ti  Ti2  1  0.73  0.34  0.34  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

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