data_HfFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   33.72
_cell_angle_beta   33.72
_cell_angle_gamma   33.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe
_chemical_formula_sum   'Hf2 Fe2'
_cell_volume   70.85
_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  0.75  1.0
  Hf  Hf3  1  0.0  0.0  0.25  1.0
  Fe  Fe0  1  0.0  0.0  0.98  1.0
  Fe  Fe1  1  0.0  0.0  0.02  1.0

data_HfFe
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.4
_cell_length_b   3.69
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   109.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   HfFe
_chemical_formula_sum   'Hf4 Fe4'
_cell_volume   141.7
_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  0.0  0.0  0.25  1.0
  Fe  Fe1  4  0.0  0.0  0.02  1.0

Hf Hf Fe Fe
HfFe crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two HfFe clusters. Hf(1) is bonded in a single-bond geometry to one Fe(1) atom. The Hf(1)-Fe(1) bond length is 1.47 Å. Fe(1) is bonded in a linear geometry to one Hf(1) and one Fe(1) atom. The Fe(1)-Fe(1) bond length is 0.25 Å.