data_HfFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   10.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe
_chemical_formula_sum   'Hf3 Fe3'
_cell_volume   99.6
_cell_formula_units_Z   3
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  Hf3  1  0.0  0.0  0.84  1.0
  Hf  Hf4  1  0.57  0.57  0.05  1.0
  Hf  Hf5  1  0.0  0.0  0.25  1.0
  Fe  Fe0  1  0.57  0.57  0.78  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.57  0.57  0.31  1.0

data_HfFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   10.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfFe
_chemical_formula_sum   'Hf6 Fe6'
_cell_volume   199.2
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.25  1.0
  Hf  Hf1  2  0.0  0.0  0.84  1.0
  Hf  Hf2  2  0.07  0.5  0.05  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0
  Fe  Fe4  2  0.07  0.5  0.31  1.0
  Fe  Fe5  2  0.07  0.5  0.78  1.0

Hf Hf Hf Fe Fe Fe