data_Hf3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   4.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Fe
_chemical_formula_sum   'Hf6 Fe2'
_cell_volume   152.45
_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  0.7  0.21  0.22  1.0
  Hf  Hf3  1  0.7  0.79  0.07  1.0
  Hf  Hf4  1  0.25  0.86  0.22  1.0
  Hf  Hf5  1  0.14  0.14  0.07  1.0
  Hf  Hf6  1  0.14  0.86  0.22  1.0
  Hf  Hf7  1  0.25  0.14  0.07  1.0
  Fe  Fe0  1  0.7  0.84  0.07  1.0
  Fe  Fe1  1  0.7  0.16  0.22  1.0

data_Hf3Fe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.29
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   104.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf3Fe
_chemical_formula_sum   'Hf6 Fe2'
_cell_volume   152.45
_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  0.07  0.05  0.86  1.0
  Hf  Hf1  2  0.07  0.5  0.21  1.0
  Hf  Hf2  2  0.07  0.95  0.86  1.0
  Fe  Fe3  2  0.07  0.5  0.16  1.0

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