data_Li2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33
_cell_length_b   7.33
_cell_length_c   7.33
_cell_angle_alpha   157.23
_cell_angle_beta   157.23
_cell_angle_gamma   32.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Hf
_chemical_formula_sum   'Li2 Hf1'
_cell_volume   58.89
_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  Li1  1  0.0  0.0  0.63  1.0
  Li  Li2  1  0.0  0.0  0.44  1.0
  Hf  Hf0  1  0.0  0.0  0.0  1.0

data_Li2Hf
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   7.33
_cell_angle_alpha   90.0
_cell_angle_beta   106.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2Hf
_chemical_formula_sum   'Li4 Hf2'
_cell_volume   117.78
_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  0.13  0.5  0.63  1.0
  Li  Li1  2  0.44  0.0  0.44  1.0
  Hf  Hf2  2  0.0  0.0  0.0  1.0

Li Li Hf
Li2Hf crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted linear geometry to one Li(2) and one Hf(1) atom. The Li(1)-Li(2) bond length is 1.36 Å. The Li(1)-Hf(1) bond length is 2.71 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one Li(1) and one Hf(1) atom. The Li(2)-Hf(1) bond length is 3.25 Å. Hf(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), and four equivalent Hf(1) atoms. All Hf(1)-Hf(1) bond lengths are 2.89 Å.