data_LiHf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf
_chemical_formula_sum   'Li4 Hf4'
_cell_volume   153.41
_cell_formula_units_Z   4
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  Li4  1  0.51  0.51  0.51  1.0
  Li  Li5  1  0.16  0.84  0.19  1.0
  Li  Li6  1  0.84  0.19  0.16  1.0
  Li  Li7  1  0.19  0.16  0.84  1.0
  Hf  Hf0  1  0.21  0.21  0.21  1.0
  Hf  Hf1  1  0.47  0.14  0.89  1.0
  Hf  Hf2  1  0.14  0.89  0.47  1.0
  Hf  Hf3  1  0.89  0.47  0.14  1.0

data_LiHf
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.57
_cell_length_b   7.57
_cell_length_c   9.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   LiHf
_chemical_formula_sum   'Li12 Hf12'
_cell_volume   460.22
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.1  0.87  0.06  1.0
  Li  Li1  3  0.0  0.0  0.51  1.0
  Hf  Hf2  9  0.06  0.69  0.83  1.0
  Hf  Hf3  3  0.0  0.0  0.21  1.0

Li Li Li Li Hf Hf Hf Hf
LiHf crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal pyramidal geometry to one Hf(1) and three equivalent Hf(2) atoms. The Li(1)-Hf(1) bond length is 2.80 Å. All Li(1)-Hf(2) bond lengths are 2.84 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Hf(1) and one Hf(2) atom. The Li(2)-Hf(1) bond length is 2.01 Å. The Li(2)-Hf(2) bond length is 1.50 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent Li(2) atoms. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Li(1) and one Li(2) atom.