data_Hf7Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf7Fe
_chemical_formula_sum   'Hf7 Fe1'
_cell_volume   169.81
_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  Hf1  1  0.14  0.0  0.39  1.0
  Hf  Hf2  1  0.72  0.0  0.74  1.0
  Hf  Hf3  1  0.56  0.0  0.74  1.0
  Hf  Hf4  1  0.57  0.52  0.88  1.0
  Hf  Hf5  1  0.57  0.48  0.88  1.0
  Hf  Hf6  1  0.14  0.53  0.67  1.0
  Hf  Hf7  1  0.14  0.47  0.67  1.0
  Fe  Fe0  1  0.0  0.0  0.03  1.0

data_Hf7Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.45
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   115.24
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf7Fe
_chemical_formula_sum   'Hf7 Fe1'
_cell_volume   169.81
_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  0.39  0.14  0.0  1.0
  Hf  Hf1  1  0.67  0.14  0.47  1.0
  Hf  Hf2  1  0.67  0.14  0.53  1.0
  Hf  Hf3  1  0.74  0.56  0.0  1.0
  Hf  Hf4  1  0.74  0.72  0.0  1.0
  Hf  Hf5  1  0.88  0.57  0.48  1.0
  Hf  Hf6  1  0.88  0.57  0.52  1.0
  Fe  Fe7  1  0.03  0.0  0.0  1.0

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