data_Li2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   8.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Hf
_chemical_formula_sum   'Li2 Hf1'
_cell_volume   62.21
_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  0.73  0.65  1.0
  Li  Li2  1  0.5  0.86  0.35  1.0
  Hf  Hf0  1  0.0  0.0  0.0  1.0

data_Li2Hf
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   8.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Hf
_chemical_formula_sum   'Li2 Hf1'
_cell_volume   62.21
_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  Li0  1  -0.0  0.73  0.65  1.0
  Li  Li1  1  0.5  0.86  0.35  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0

Li Li Hf
Li Li Hf 0 1 - - o 0 1 - o o 0 1 o o o 0 0 + + o 0 0 o + o 0 0 + o o 0 2 o + + 0 2 o o + 1 1 + + o 1 1 o + o 1 1 + o o 1 2 o + o 1 2 + + o 2 2 + + o 2 2 o + o 2 2 + o o 
Li2Hf crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to three equivalent Li(2) and two equivalent Hf(1) atoms. There are a spread of Li(1)-Li(2) bond distances ranging from 2.70-3.25 Å. There is one shorter (2.94 Å) and one longer (3.57 Å) Li(1)-Hf(1) bond length. In the second Li site, Li(2) is bonded in a 12-coordinate geometry to three equivalent Li(1), six equivalent Li(2), and three equivalent Hf(1) atoms. All Li(2)-Li(2) bond lengths are 3.00 Å. There are a spread of Li(2)-Hf(1) bond distances ranging from 3.14-3.62 Å. Hf(1) is bonded in a 11-coordinate geometry to two equivalent Li(1), three equivalent Li(2), and six equivalent Hf(1) atoms. All Hf(1)-Hf(1) bond lengths are 3.00 Å.