data_Li2HfPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfPb
_chemical_formula_sum   'Li2 Hf1 Pb1'
_cell_volume   85.59
_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  0.5  0.25  0.59  1.0
  Li  Li2  1  0.5  0.75  0.59  1.0
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.99  0.0  0.0  1.0

data_Li2HfPb
_symmetry_space_group_name_H-M   P2
_cell_length_a   5.4
_cell_length_b   3.18
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   112.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Li2HfPb
_chemical_formula_sum   'Li2 Hf1 Pb1'
_cell_volume   85.59
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.5  0.41  0.25  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.0  0.0  0.0  1.0

Li Li Hf Pb
Li Li Hf Pb 0 2 o o o 0 2 o o + 0 3 - o o 0 3 - o + 0 1 o o o 0 1 o - o 0 0 o o + 1 2 + + o 1 2 + + + 1 3 o + o 1 3 o + + 1 1 o o + 2 3 - o o 
Li2HfPb crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Hf(1) atoms. Both Li(1)-Li(1) bond lengths are 3.18 Å. Both Li(1)-Li(2) bond lengths are 2.70 Å. There is one shorter (2.82 Å) and one longer (3.12 Å) Li(1)-Hf(1) bond length. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to two equivalent Li(1) and two equivalent Pb(1) atoms. There is one shorter (2.82 Å) and one longer (3.12 Å) Li(2)-Pb(1) bond length. Hf(1) is bonded in a single-bond geometry to two equivalent Li(1) and one Pb(1) atom. The Hf(1)-Pb(1) bond length is 0.03 Å. Pb(1) is bonded in a single-bond geometry to two equivalent Li(2) and one Hf(1) atom.