data_HfFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   145.82
_cell_angle_beta   133.66
_cell_angle_gamma   58.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe
_chemical_formula_sum   'Hf2 Fe2'
_cell_volume   63.98
_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  Hf2  1  0.0  0.2  0.08  1.0
  Hf  Hf3  1  0.59  0.93  0.64  1.0
  Fe  Fe0  1  0.59  0.07  0.35  1.0
  Fe  Fe1  1  0.0  0.07  0.37  1.0

data_HfFe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.18
_cell_length_b   4.26
_cell_length_c   5.42
_cell_angle_alpha   113.17
_cell_angle_beta   107.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfFe
_chemical_formula_sum   'Hf2 Fe2'
_cell_volume   63.98
_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  0.37  0.59  0.38  1.0
  Fe  Fe1  2  0.5  0.01  0.8  1.0

Hf Hf Fe Fe