data_LiPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   116.78
_cell_angle_beta   116.78
_cell_angle_gamma   116.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPb3
_chemical_formula_sum   'Li1 Pb3'
_cell_volume   115.9
_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  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.11  0.15  1.0
  Pb  Pb2  1  0.3  0.44  0.15  1.0
  Pb  Pb3  1  0.7  0.44  0.15  1.0

data_LiPb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   116.78
_cell_angle_beta   100.46
_cell_angle_gamma   100.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPb3
_chemical_formula_sum   'Li1 Pb3'
_cell_volume   115.9
_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  0.0  0.0  1.0
  Pb  Pb1  1  0.15  0.15  0.04  1.0
  Pb  Pb2  1  0.15  0.45  0.71  1.0
  Pb  Pb3  1  0.15  0.85  0.71  1.0

Li Pb Pb Pb
Li Pb Pb Pb 0 1 o o o 0 2 o o o 1 2 o o o 2 3 o o o 
LiPb3 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiPb3 cluster. Li(1) is bonded in a distorted single-bond geometry to one Pb(1) and one Pb(2) atom. The Li(1)-Pb(1) bond length is 0.90 Å. The Li(1)-Pb(2) bond length is 1.89 Å. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a single-bond geometry to one Li(1) atom. In the second Pb site, Pb(2) is bonded in a distorted single-bond geometry to one Li(1) and one Pb(3) atom. The Pb(2)-Pb(3) bond length is 2.50 Å. In the third Pb site, Pb(3) is bonded in a 1-coordinate geometry to one Pb(2) atom.