data_HfFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   3.32
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe
_chemical_formula_sum   'Hf4 Fe4'
_cell_volume   130.54
_cell_formula_units_Z   4
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  Hf4  1  0.04  0.0  0.24  1.0
  Hf  Hf5  1  0.0  0.0  0.24  1.0
  Hf  Hf6  1  0.52  0.66  0.28  1.0
  Hf  Hf7  1  0.56  0.66  0.2  1.0
  Fe  Fe0  1  0.56  0.66  0.91  1.0
  Fe  Fe1  1  0.52  0.66  0.57  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.04  0.0  0.0  1.0

data_HfFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   6.07
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe
_chemical_formula_sum   'Hf4 Fe4'
_cell_volume   130.54
_cell_formula_units_Z   4
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  0.0  0.76  1.0
  Hf  Hf1  1  0.0  0.96  0.76  1.0
  Hf  Hf2  1  0.34  0.44  0.8  1.0
  Hf  Hf3  1  0.34  0.48  0.72  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Fe  Fe5  1  0.0  0.96  0.0  1.0
  Fe  Fe6  1  0.34  0.44  0.09  1.0
  Fe  Fe7  1  0.34  0.48  0.43  1.0

Hf Hf Hf Hf Fe Fe Fe Fe
Hf Hf Hf Hf Fe Fe Fe Fe 0 1 o o o 2 3 o o o 2 5 o o o 3 4 o o - 4 5 o o o 6 7 o o o 