data_Hf2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   10.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Fe
_chemical_formula_sum   'Hf4 Fe2'
_cell_volume   107.41
_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  0.59  0.0  0.18  1.0
  Hf  Hf3  1  0.0  0.59  0.06  1.0
  Hf  Hf4  1  0.59  0.0  0.51  1.0
  Hf  Hf5  1  0.0  0.59  0.4  1.0
  Fe  Fe0  1  0.59  0.0  0.06  1.0
  Fe  Fe1  1  0.0  0.59  0.52  1.0

data_Hf2Fe
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   10.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Hf2Fe
_chemical_formula_sum   'Hf8 Fe4'
_cell_volume   214.81
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  4  0.2  0.0  0.11  1.0
  Hf  Hf1  4  0.2  0.0  0.77  1.0
  Fe  Fe2  4  0.2  0.0  0.23  1.0

Hf Hf Hf Hf Fe Fe