data_Li2HfAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   92.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfAu
_chemical_formula_sum   'Li2 Hf1 Au1'
_cell_volume   73.21
_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  Li2  1  0.82  0.49  0.67  1.0
  Li  Li3  1  0.93  0.49  0.3  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.37  0.0  0.49  1.0

data_Li2HfAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfAu
_chemical_formula_sum   'Li2 Hf1 Au1'
_cell_volume   73.21
_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  0.07  0.7  0.51  1.0
  Li  Li1  1  0.18  0.33  0.51  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.63  0.51  0.0  1.0

Li Li Hf Au
Li2HfAu is beta Plutonium-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 10-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Hf(1), and four equivalent Au(1) atoms. Both Li(1)-Li(1) bond lengths are 2.96 Å. There is one shorter (1.90 Å) and one longer (3.12 Å) Li(1)-Li(2) bond length. There is one shorter (2.97 Å) and one longer (3.06 Å) Li(1)-Hf(1) bond length. There are a spread of Li(1)-Au(1) bond distances ranging from 2.90-3.19 Å. In the second Li site, Li(2) is bonded in a 10-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Hf(1), and four equivalent Au(1) atoms. Both Li(2)-Li(2) bond lengths are 2.96 Å. There is one shorter (2.87 Å) and one longer (2.96 Å) Li(2)-Hf(1) bond length. There are a spread of Li(2)-Au(1) bond distances ranging from 2.90-3.19 Å. Hf(1) is bonded in a 10-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Hf(1), and four equivalent Au(1) atoms. Both Hf(1)-Hf(1) bond lengths are 2.96 Å. There are a spread of Hf(1)-Au(1) bond distances ranging from 2.62-3.11 Å. Au(1) is bonded in a 14-coordinate geometry to four equivalent Li(1), four equivalent Li(2), four equivalent Hf(1), and two equivalent Au(1) atoms. Both Au(1)-Au(1) bond lengths are 2.96 Å.