data_LiNbPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbPb2
_chemical_formula_sum   'Li1 Nb1 Pb2'
_cell_volume   99.01
_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
  Nb  Nb1  1  0.51  0.51  0.51  1.0
  Pb  Pb2  1  0.67  0.67  0.67  1.0
  Pb  Pb3  1  0.84  0.84  0.84  1.0

data_LiNbPb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiNbPb2
_chemical_formula_sum   'Li3 Nb3 Pb6'
_cell_volume   297.03
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.49  1.0
  Pb  Pb2  3  0.0  0.0  0.16  1.0
  Pb  Pb3  3  0.0  0.0  0.33  1.0

Li Nb Pb Pb
LiNbPb2 crystallizes in the trigonal R3m space group. Li(1) is bonded to one Pb(2) and three equivalent Pb(1) atoms to form distorted LiPb4 trigonal pyramids that share  a cornercorner with one Pb(1)Li3NbPb trigonal bipyramid, corners with six equivalent Li(1)Pb4 trigonal pyramids, and edges with three equivalent Nb(1)Pb4 trigonal pyramids. The Li(1)-Pb(2) bond length is 2.09 Å. All Li(1)-Pb(1) bond lengths are 3.00 Å. Nb(1) is bonded to one Pb(1) and three equivalent Pb(2) atoms to form distorted NbPb4 trigonal pyramids that share corners with three equivalent Pb(1)Li3NbPb trigonal bipyramids, corners with six equivalent Nb(1)Pb4 trigonal pyramids, and edges with three equivalent Li(1)Pb4 trigonal pyramids. The Nb(1)-Pb(1) bond length is 2.09 Å. All Nb(1)-Pb(2) bond lengths are 3.00 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to three equivalent Li(1), one Nb(1), and one Pb(2) atom to form distorted PbLi3NbPb trigonal bipyramids that share corners with six equivalent Pb(1)Li3NbPb trigonal bipyramids,  a cornercorner with one Li(1)Pb4 trigonal pyramid, and corners with three equivalent Nb(1)Pb4 trigonal pyramids. The Pb(1)-Pb(2) bond length is 2.09 Å. In the second Pb site, Pb(2) is bonded in a distorted single-bond geometry to one Li(1), three equivalent Nb(1), and one Pb(1) atom.