data_LiHf2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Fe
_chemical_formula_sum   'Li1 Hf2 Fe1'
_cell_volume   67.9
_cell_formula_units_Z   1
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
  Li  Li3  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.6  0.6  0.82  1.0
  Hf  Hf2  1  0.6  0.6  0.8  1.0
  Fe  Fe0  1  0.0  0.0  0.31  1.0

data_LiHf2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiHf2Fe
_chemical_formula_sum   'Li2 Hf4 Fe2'
_cell_volume   135.8
_cell_formula_units_Z   2
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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.1  0.5  0.8  1.0
  Hf  Hf2  2  0.1  0.5  0.82  1.0
  Fe  Fe3  2  0.0  0.0  0.31  1.0

Li Hf Hf Fe
LiHf2Fe is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LiHf2Fe clusters. Li(1) is bonded in a 2-coordinate geometry to one Hf(1) and one Fe(1) atom. The Li(1)-Hf(1) bond length is 2.15 Å. The Li(1)-Fe(1) bond length is 2.05 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one Li(1) and one Hf(2) atom. The Hf(1)-Hf(2) bond length is 0.18 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Hf(1) atom. Fe(1) is bonded in a single-bond geometry to one Li(1) atom.