data_HfFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.34
_cell_length_c   7.12
_cell_angle_alpha   54.63
_cell_angle_beta   47.24
_cell_angle_gamma   78.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe
_chemical_formula_sum   'Hf4 Fe4'
_cell_volume   128.54
_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  0.58  0.22  0.35  1.0
  Hf  Hf5  1  0.16  0.9  0.62  1.0
  Hf  Hf6  1  0.23  0.82  0.62  1.0
  Hf  Hf7  1  0.81  0.5  0.35  1.0
  Fe  Fe0  1  0.4  0.42  0.34  1.0
  Fe  Fe1  1  0.64  0.09  0.06  1.0
  Fe  Fe2  1  0.75  0.62  0.06  1.0
  Fe  Fe3  1  0.29  0.94  0.34  1.0

data_HfFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.11
_cell_length_b   5.34
_cell_length_c   5.94
_cell_angle_alpha   78.13
_cell_angle_beta   64.51
_cell_angle_gamma   61.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe
_chemical_formula_sum   'Hf4 Fe4'
_cell_volume   128.54
_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  0.14  0.44  0.08  1.0
  Hf  Hf1  1  0.66  0.16  0.84  1.0
  Hf  Hf2  1  0.67  0.56  0.15  1.0
  Hf  Hf3  1  0.68  0.48  0.22  1.0
  Fe  Fe4  1  0.16  0.25  0.26  1.0
  Fe  Fe5  1  0.43  0.32  0.19  1.0
  Fe  Fe6  1  0.57  0.72  0.37  1.0
  Fe  Fe7  1  0.79  0.84  0.3  1.0

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