data_HfTiFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83
_cell_length_b   7.83
_cell_length_c   7.83
_cell_angle_alpha   21.99
_cell_angle_beta   21.99
_cell_angle_gamma   21.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiFe2
_chemical_formula_sum   'Hf1 Ti1 Fe2'
_cell_volume   59.05
_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  Hf2  1  0.0  0.0  0.46  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.1  1.0
  Fe  Fe1  1  0.0  0.0  0.82  1.0

data_HfTiFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   2.99
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   102.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTiFe2
_chemical_formula_sum   'Hf2 Ti2 Fe4'
_cell_volume   118.09
_cell_formula_units_Z   2
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  2  0.0  0.0  0.54  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Fe  Fe2  2  0.0  0.0  0.18  1.0
  Fe  Fe3  2  0.0  0.0  0.9  1.0

Hf Ti Fe Fe