data_Hf3Fe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   6.69
_cell_angle_alpha   53.85
_cell_angle_beta   53.85
_cell_angle_gamma   53.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Fe2
_chemical_formula_sum   'Hf6 Fe4'
_cell_volume   181.54
_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  Hf4  1  0.18  0.54  0.98  1.0
  Hf  Hf5  1  0.14  0.71  0.98  1.0
  Hf  Hf6  1  0.68  0.75  0.98  1.0
  Hf  Hf7  1  0.32  0.25  0.13  1.0
  Hf  Hf8  1  0.86  0.29  0.13  1.0
  Hf  Hf9  1  0.82  0.46  0.13  1.0
  Fe  Fe0  1  0.0  0.0  0.12  1.0
  Fe  Fe1  1  0.0  0.0  0.44  1.0
  Fe  Fe2  1  0.0  0.0  0.68  1.0
  Fe  Fe3  1  0.0  0.0  1.0  1.0

data_Hf3Fe2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.69
_cell_angle_alpha   63.08
_cell_angle_beta   63.08
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf3Fe2
_chemical_formula_sum   'Hf6 Fe4'
_cell_volume   181.54
_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  0.25  0.57  0.36  1.0
  Hf  Hf1  2  0.29  0.57  0.78  1.0
  Hf  Hf2  2  0.46  0.57  0.64  1.0
  Fe  Fe3  2  0.0  0.12  0.38  1.0
  Fe  Fe4  2  0.0  0.44  0.06  1.0

Hf Hf Hf Hf Hf Hf Fe Fe Fe Fe
Hf Hf Hf Hf Hf Hf Fe Fe Fe Fe 0 1 o o o 0 3 o o + 2 5 o o + 4 5 o o o 6 9 o o - 7 8 o o o 