data_LiHf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.57
_cell_length_b   10.57
_cell_length_c   10.57
_cell_angle_alpha   17.02
_cell_angle_beta   17.02
_cell_angle_gamma   17.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf
_chemical_formula_sum   'Li2 Hf2'
_cell_volume   88.26
_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
  Li  Li2  1  0.0  0.0  0.52  1.0
  Li  Li3  1  0.0  0.0  0.73  1.0
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.25  1.0

data_LiHf
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.42
_cell_length_b   3.13
_cell_length_c   10.57
_cell_angle_alpha   90.0
_cell_angle_beta   99.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   LiHf
_chemical_formula_sum   'Li4 Hf4'
_cell_volume   176.51
_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
  Li  Li0  4  0.0  0.0  0.1  1.0
  Hf  Hf1  4  -0.0  0.0  0.38  1.0

Li Li Hf Hf
LiHf crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted linear geometry to one Li(1) and one Hf(1) atom. The Li(1)-Li(1) bond length is 2.15 Å. The Li(1)-Hf(1) bond length is 2.91 Å. Hf(1) is bonded in a 8-coordinate geometry to one Li(1) and seven equivalent Hf(1) atoms. There is one shorter (2.61 Å) and six longer (3.13 Å) Hf(1)-Hf(1) bond lengths.