data_LiPb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   136.6
_cell_angle_beta   136.6
_cell_angle_gamma   63.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPb2Se
_chemical_formula_sum   'Li1 Pb2 Se1'
_cell_volume   104.7
_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  0.25  0.0  0.59  1.0
  Pb  Pb2  1  0.0  0.0  0.18  1.0
  Se  Se3  1  0.0  0.25  0.59  1.0

data_LiPb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   6.08
_cell_angle_alpha   111.7
_cell_angle_beta   111.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPb2Se
_chemical_formula_sum   'Li1 Pb2 Se1'
_cell_volume   104.7
_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  0.18  0.18  0.18  1.0
  Pb  Pb2  1  0.59  0.34  0.34  1.0
  Se  Se3  1  0.34  0.59  0.34  1.0

Li Pb Pb Se
Li Pb Pb Se 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 
LiPb2Se is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiPb2Se cluster. Li(1) is bonded in a single-bond geometry to one Pb(2) atom. The Li(1)-Pb(2) bond length is 1.10 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 1-coordinate geometry to one Se(1) atom. The Pb(1)-Se(1) bond length is 1.57 Å. In the second Pb site, Pb(2) is bonded in a distorted single-bond geometry to one Li(1) and one Se(1) atom. The Pb(2)-Se(1) bond length is 1.74 Å. Se(1) is bonded in a 2-coordinate geometry to one Pb(1) and one Pb(2) atom.