data_Hf2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31
_cell_length_b   7.31
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   152.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Fe
_chemical_formula_sum   'Hf4 Fe2'
_cell_volume   108.47
_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  0.0  0.0  0.0  1.0
  Hf  Hf3  1  0.76  0.31  0.18  1.0
  Hf  Hf4  1  0.76  0.0  0.18  1.0
  Hf  Hf5  1  0.76  0.69  0.18  1.0
  Fe  Fe0  1  0.76  0.47  0.0  1.0
  Fe  Fe1  1  0.76  0.53  0.0  1.0

data_Hf2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   4.36
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   103.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Fe
_chemical_formula_sum   'Hf4 Fe2'
_cell_volume   108.47
_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  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.82  0.24  1.0
  Hf  Hf2  1  0.31  0.82  0.56  1.0
  Hf  Hf3  1  0.69  0.82  0.93  1.0
  Fe  Fe4  1  0.47  -0.0  0.71  1.0
  Fe  Fe5  1  0.53  -0.0  0.78  1.0

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