data_HfFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.21
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   95.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2
_chemical_formula_sum   'Hf2 Fe4'
_cell_volume   84.42
_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  0.36  0.61  0.55  1.0
  Hf  Hf5  1  0.74  0.61  0.19  1.0
  Fe  Fe0  1  0.37  0.0  0.65  1.0
  Fe  Fe1  1  0.05  0.61  0.37  1.0
  Fe  Fe2  1  0.73  0.0  0.1  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

data_HfFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.21
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   95.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2
_chemical_formula_sum   'Hf2 Fe4'
_cell_volume   84.42
_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  Hf0  1  0.36  0.61  0.55  1.0
  Hf  Hf1  1  0.74  0.61  0.19  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.05  0.61  0.37  1.0
  Fe  Fe4  1  0.37  0.0  0.65  1.0
  Fe  Fe5  1  0.73  0.0  0.1  1.0

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