data_Hf3Fe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Fe5
_chemical_formula_sum   'Hf3 Fe5'
_cell_volume   122.97
_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  Hf5  1  0.02  0.0  0.87  1.0
  Hf  Hf6  1  0.58  0.0  0.41  1.0
  Hf  Hf7  1  0.47  0.0  0.41  1.0
  Fe  Fe0  1  0.51  0.02  0.15  1.0
  Fe  Fe1  1  0.51  0.98  0.15  1.0
  Fe  Fe2  1  0.02  0.08  0.44  1.0
  Fe  Fe3  1  0.02  0.92  0.44  1.0
  Fe  Fe4  1  0.0  0.0  0.82  1.0

data_Hf3Fe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Fe5
_chemical_formula_sum   'Hf3 Fe5'
_cell_volume   122.97
_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  Hf0  1  0.02  0.0  0.87  1.0
  Hf  Hf1  1  0.47  0.0  0.41  1.0
  Hf  Hf2  1  0.58  0.0  0.41  1.0
  Fe  Fe3  1  0.0  0.0  0.82  1.0
  Fe  Fe4  1  0.02  0.08  0.44  1.0
  Fe  Fe5  1  0.02  0.92  0.44  1.0
  Fe  Fe6  1  0.51  0.02  0.15  1.0
  Fe  Fe7  1  0.51  0.98  0.15  1.0

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